18381 lines
862 KiB
Plaintext
18381 lines
862 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 09:59:27 2019
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Host name : nazare020.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| 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
|
||
| 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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|
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.500
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||
|
||
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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||
|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.75000000 Isotope 1
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|
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The following elements were found: X Y Z
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|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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||
|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
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* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 0.793766 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 0.793766
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 5.985107 0.000000 1.000000 0.000000
|
||
IC 5.985107 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 84439.43 MHz ( 2.816596 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 54.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F pz 11 - 12
|
||
5 F pz 17 - 18
|
||
6 F dxx 19 + 20
|
||
7 F dyy 25 + 26
|
||
8 F dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 F px 7 + 8
|
||
10 F px 13 + 14
|
||
11 F dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 F py 9 + 10
|
||
13 F py 15 + 16
|
||
14 F dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 F dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 F s 1 - 2
|
||
17 F s 3 - 4
|
||
18 F s 5 - 6
|
||
19 F pz 11 + 12
|
||
20 F pz 17 + 18
|
||
21 F dxx 19 - 20
|
||
22 F dyy 25 - 26
|
||
23 F dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 F px 7 - 8
|
||
25 F px 13 - 14
|
||
26 F dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 F py 9 - 10
|
||
28 F py 15 - 16
|
||
29 F dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 F dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.03 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.464415 -2.228977 -0.659057
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.944098
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.944098
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.438796 -1.277077 -0.302077
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.515902
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.515902
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:59:27 2019
|
||
Host name : nazare020.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -196.672446279 5.33D+00 -1.97D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.969308
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -197.473963903 1.18D+00 -8.02D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.959214
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -197.529583954 3.88D-01 -5.56D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.972028
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -197.534869544 4.92D-02 -5.29D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.968299
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -197.535016122 4.94D-03 -1.47D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.968664
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -197.535017395 6.03D-04 -1.27D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.968626
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -197.535017419 6.65D-05 -2.32D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.968629
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -197.535017419 1.81D-06 -1.55D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.968628
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -197.535017419 2.62D-07 0.00D+00 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -197.535017418864 2.62D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.38039806 -2.60800626 -1.02538000 1.18730887 1.52614270
|
||
3.35848786 5.02631964 7.78601106
|
||
|
||
2 B3u -1.19978199 1.22914003 3.46497583
|
||
|
||
3 B2u -1.19978199 1.22914003 3.46497583
|
||
|
||
4 B1g 3.35848786
|
||
|
||
5 B1u -26.37395913 -1.24494137 0.87480033 1.91296708 2.83182355
|
||
4.35757524 6.10058398 8.60956462
|
||
|
||
6 B2g -0.36032407 1.51674563 5.67416135
|
||
|
||
7 B3g -0.36032407 1.51674563 5.67416135
|
||
|
||
8 Au 4.35757524
|
||
|
||
E(LUMO) : 0.87480033 au (symmetry 5)
|
||
- E(HOMO) : -0.36032407 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 1.23512440 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.026 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -197.535017418864
|
||
@ Nuclear repulsion: 54.000000000000
|
||
@ Electronic energy: -251.535017418864
|
||
|
||
@ Final gradient norm: 0.000000262070
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:59:27 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7076 -0.0123 -0.0157 0.1524 -0.3712 0.0000 0.2335
|
||
2 F :s 0.0064 0.6522 0.2158 0.5296 -1.5862 0.0000 0.5458
|
||
3 F :s -0.0022 -0.2156 0.2366 -0.3200 1.9521 -0.0000 -0.6886
|
||
4 F :pz -0.0034 -0.3788 0.6636 -0.5326 -0.4206 -0.0000 -0.4083
|
||
5 F :pz 0.0026 0.1501 -0.1297 1.2529 0.3740 0.0000 0.6816
|
||
6 F :dxx -0.0010 -0.0082 0.0063 0.0072 -0.0828 -0.3285 0.3372
|
||
7 F :dyy -0.0010 -0.0082 0.0063 0.0072 -0.0828 0.3285 0.3372
|
||
8 F :dzz -0.0006 0.0226 -0.0227 0.0499 -0.1023 0.0000 -0.3419
|
||
|
||
Orbital 8
|
||
1 F :s 0.4876
|
||
2 F :s 3.1744
|
||
3 F :s -1.1738
|
||
4 F :pz -0.1564
|
||
5 F :pz 0.0892
|
||
6 F :dxx -0.5253
|
||
7 F :dyy -0.5253
|
||
8 F :dzz -0.6479
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7016 -0.8350 0.3794
|
||
2 F :px -0.1230 0.9973 -0.2396
|
||
3 F :dxz -0.0457 0.0753 0.6009
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7016 -0.8350 0.3794
|
||
2 F :py -0.1230 0.9973 -0.2396
|
||
3 F :dyz -0.0457 0.0753 0.6009
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.6571
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7088 -0.0017 0.0544 0.1055 0.6873 0.0000 -0.2840
|
||
2 F :s 0.0079 0.6432 -0.2265 0.1243 2.7317 0.0000 -1.2133
|
||
3 F :s -0.0048 0.1721 -3.8708 -1.3975 -8.2805 -0.0000 -1.3086
|
||
4 F :pz -0.0063 0.3081 0.0361 1.1289 -0.1943 0.0000 1.6911
|
||
5 F :pz 0.0036 -0.0881 2.4372 -0.3415 2.7426 0.0000 0.1563
|
||
6 F :dxx -0.0007 0.0050 0.0119 -0.0191 0.1264 -0.3853 0.2949
|
||
7 F :dyy -0.0007 0.0050 0.0119 -0.0191 0.1264 0.3853 0.2949
|
||
8 F :dzz 0.0006 -0.0146 -0.0001 0.1770 0.0346 -0.0000 -0.7011
|
||
|
||
Orbital 8
|
||
1 F :s 0.0214
|
||
2 F :s 1.6942
|
||
3 F :s 2.8639
|
||
4 F :pz 0.7198
|
||
5 F :pz -1.5329
|
||
6 F :dxx -0.6432
|
||
7 F :dyy -0.6432
|
||
8 F :dzz -0.8125
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7910 0.9296 -0.3837
|
||
2 F :px 0.1938 -1.7041 -0.1990
|
||
3 F :dxz 0.0085 0.0336 1.0622
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7910 0.9296 -0.3837
|
||
2 F :py 0.1938 -1.7041 -0.1990
|
||
3 F :dyz 0.0085 0.0336 1.0622
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7706
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:59:27 2019
|
||
Host name : nazare020.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3804
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3740
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -197.8697844072517853
|
||
Iter. 1: Coupled cluster CC2 energy : -197.8696919358689854
|
||
Iter. 2: Coupled cluster CC2 energy : -197.8706333709662601
|
||
Iter. 3: Coupled cluster CC2 energy : -197.8706970869529300
|
||
Iter. 4: Coupled cluster CC2 energy : -197.8706951694775569
|
||
Iter. 5: Coupled cluster CC2 energy : -197.8706952297035855
|
||
Iter. 6: Coupled cluster CC2 energy : -197.8706952236741188
|
||
|
||
CC2 energy converged to within 0.10D-07 is -197.870695223674
|
||
Final 2-norm of the CC vector function: 4.53686048D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -197.5350174189
|
||
|
||
Total MP2 energy: -197.8697844073
|
||
|
||
Total CC2 energy: -197.8706952237
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1541
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3617837401 37.0560205621
|
||
2 1.4950040628 40.6811299486
|
||
3 1.6395480948 44.6143731380
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.508911483599434
|
||
@@ 1 2 -196.375691160861521
|
||
@@ 1 3 -196.231147128887102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8608 %
|
||
|
||
Double Excitation Contribution : 1.1392 %
|
||
|
||
||T1||/||T2|| : 9.3157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.699751 |
|
||
| 7 7 | 1 1 | 23 | | -0.699751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.022338 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.022338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.198858
|
||
|
||
Printed all double excitations greater than 0.021346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0944 %
|
||
|
||
Double Excitation Contribution : 1.9056 %
|
||
|
||
||T1||/||T2|| : 7.1747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.285225 |
|
||
| 5 5 | 1 1 | 15 | | 0.429869 |
|
||
| 6 6 | 1 1 | 21 | | 0.581522 |
|
||
| 7 7 | 1 1 | 23 | | 0.581522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | 274 | 0.028837 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.028009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.198085
|
||
|
||
Printed all double excitations greater than 0.027609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.6144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2172 %
|
||
|
||
Double Excitation Contribution : 2.7828 %
|
||
|
||
||T1||/||T2|| : 5.9106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.252561 |
|
||
| 3 3 | 1 1 | 13 | | -0.252561 |
|
||
| 5 5 | 1 1 | 15 | | 0.810164 |
|
||
| 6 6 | 1 1 | 21 | | -0.281748 |
|
||
| 7 7 | 1 1 | 23 | | -0.281748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.040227 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | 0.040227 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.041108 |
|
||
| 1 5 5 1 | 2 1 1 2 | 18 7 | 906 | -0.035031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.197198
|
||
|
||
Printed all double excitations greater than 0.033363
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2425645693 33.8119019011
|
||
2 1.3088595317 35.6158795942
|
||
3 1.5269026864 41.5491356518
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.628130654368107
|
||
@@ 1 2 -196.561835691966678
|
||
@@ 1 3 -196.343792537238130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1230 % / 0.1692 %
|
||
|
||
||T1||/||T2|| : 18.4751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.667738 |
|
||
| 7 7 | 1 1 | 23 | | 0.667738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.012996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
|
||
Printed all single excitations greater than 0.199708
|
||
|
||
|
||
Printed all double excitations greater than 0.010810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1187 % / 0.2686 %
|
||
|
||
||T1||/||T2|| : 16.0383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.695806 |
|
||
| 7 7 | 1 1 | 23 | | 0.695806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199612
|
||
|
||
|
||
Printed all double excitations greater than 0.012446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.5491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1973 % / 0.4786 %
|
||
|
||
||T1||/||T2|| : 12.1229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.497230 |
|
||
| 5 5 | 1 1 | 15 | | 0.823547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.018440 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.018440 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.016685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.016442
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7857951832 21.3825746408
|
||
2 1.5786166994 42.9563455287
|
||
3 1.7133670661 46.6230895271
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.084900040460013
|
||
@@ 2 2 -196.292078524234142
|
||
@@ 2 3 -196.157328157620867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9081 %
|
||
|
||
Double Excitation Contribution : 2.0919 %
|
||
|
||
||T1||/||T2|| : 6.8413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.987117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.031469 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.051433 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.047068 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033177 |
|
||
| 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.029708 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.047708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.197897
|
||
|
||
Printed all double excitations greater than 0.028927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.9563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4107 %
|
||
|
||
Double Excitation Contribution : 1.5893 %
|
||
|
||
||T1||/||T2|| : 7.8689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.970427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.029529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.198404
|
||
|
||
Printed all double excitations greater than 0.025214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.6231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3903 %
|
||
|
||
Double Excitation Contribution : 1.6097 %
|
||
|
||
||T1||/||T2|| : 7.8182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.972745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.033323 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.028639 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.029890 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.043585 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.030377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.198384
|
||
|
||
Printed all double excitations greater than 0.025374
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7446509868 20.2629841040
|
||
2 1.5157679962 41.2461453168
|
||
3 1.6774127192 45.6447219809
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.126044236880261
|
||
@@ 2 2 -196.354927227510785
|
||
@@ 2 3 -196.193282504470886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2148 % / 0.4628 %
|
||
|
||
||T1||/||T2|| : 12.1072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.990733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.026933 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.022344 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.022778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.016463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.2461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1672 % / 0.3621 %
|
||
|
||
||T1||/||T2|| : 13.7079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.980842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.014581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199470
|
||
|
||
|
||
Printed all double excitations greater than 0.014551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.6447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1401 % / 0.3486 %
|
||
|
||
||T1||/||T2|| : 14.2703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.969142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.014406 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.019073 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.014687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.199511
|
||
|
||
|
||
Printed all double excitations greater than 0.013981
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7857951832 21.3825746408
|
||
2 1.5786166994 42.9563455287
|
||
3 1.7133670661 46.6230895271
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.084900040460013
|
||
@@ 3 2 -196.292078524234142
|
||
@@ 3 3 -196.157328157620867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9081 %
|
||
|
||
Double Excitation Contribution : 2.0919 %
|
||
|
||
||T1||/||T2|| : 6.8413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.987117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033177 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.047708 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.047068 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.051433 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.031469 |
|
||
| 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.029708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.197897
|
||
|
||
Printed all double excitations greater than 0.028927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.9563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4107 %
|
||
|
||
Double Excitation Contribution : 1.5893 %
|
||
|
||
||T1||/||T2|| : 7.8689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.970427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.029529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.198404
|
||
|
||
Printed all double excitations greater than 0.025214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.6231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3903 %
|
||
|
||
Double Excitation Contribution : 1.6097 %
|
||
|
||
||T1||/||T2|| : 7.8182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.972745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.033323 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.028639 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.030377 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.043585 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.029890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.198384
|
||
|
||
Printed all double excitations greater than 0.025374
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7446509868 20.2629841040
|
||
2 1.5157679962 41.2461453168
|
||
3 1.6774127192 45.6447219809
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.126044236880261
|
||
@@ 3 2 -196.354927227510785
|
||
@@ 3 3 -196.193282504470858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2148 % / 0.4628 %
|
||
|
||
||T1||/||T2|| : 12.1072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.990733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.022778 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.026933 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.022344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.016463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.2461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1672 % / 0.3621 %
|
||
|
||
||T1||/||T2|| : 13.7079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.980842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.014581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199470
|
||
|
||
|
||
Printed all double excitations greater than 0.014551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.6447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1401 % / 0.3486 %
|
||
|
||
||T1||/||T2|| : 14.2703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.969142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.014687 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.019073 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.014406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.199511
|
||
|
||
|
||
Printed all double excitations greater than 0.013981
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3493228763 36.7169432099
|
||
2 1.3617838033 37.0560222815
|
||
3 1.8438520478 50.1737664982
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.521372347389075
|
||
@@ 4 2 -196.508911420412232
|
||
@@ 4 3 -196.026843175902656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7748 %
|
||
|
||
Double Excitation Contribution : 1.2252 %
|
||
|
||
||T1||/||T2|| : 8.9789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.697662 |
|
||
| 7 6 | 1 1 | 8 | | -0.697657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009585 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.004703 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005036 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009009 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.004628 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009009 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.004582 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.004582 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006109 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006109 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009585 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.004628 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009009 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009009 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.007885 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010240 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.010240 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004703 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005036 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.004582 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.004582 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006109 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006109 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.010240 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.007885 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010240 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006104 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006104 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007086 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006104 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006104 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007086 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007086 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007086 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.004766 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.004767 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.005843 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.018194 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.012811 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.018194 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004766 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.010591 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.010638 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.007612 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.004854 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.005843 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.009991 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005843 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004767 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007612 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.004854 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.009991 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005843 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.018194 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.010591 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.012811 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.018194 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.010638 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.006462 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005245 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005245 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006093 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006093 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006462 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005245 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006093 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005245 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006093 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.006049 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.006050 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006050 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.006049 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.012990 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.008031 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.013473 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.012202 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.017183 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.010908 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.007831 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014266 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.014326 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014066 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.014326 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014266 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.008031 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.014066 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.010908 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.007831 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014266 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.013473 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.012203 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.017183 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.012990 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014266 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.005581 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008090 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.004976 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.009831 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.008896 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.010863 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008978 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007978 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005581 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.013399 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008090 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.004976 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.008896 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009632 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.013400 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007978 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.008895 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.010863 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008978 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.008895 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.009832 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
Printed all double excitations greater than 0.004428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6948 %
|
||
|
||
Double Excitation Contribution : 1.3052 %
|
||
|
||
||T1||/||T2|| : 8.6957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.699160 |
|
||
| 7 6 | 1 1 | 8 | | 0.699167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009636 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.004723 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005053 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008770 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.004651 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009016 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.004587 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006104 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.005805 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.009636 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004651 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009017 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008770 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 201 | 0.006666 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.007938 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010282 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.007298 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004723 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005053 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.004587 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005805 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006104 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.007298 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.007938 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010282 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.006127 |
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.005169 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.007988 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005554 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007110 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.007988 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | 0.005554 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006127 |
|
||
| 5 5 7 6 | 2 3 1 1 | 15 15 | 281 | 0.008897 |
|
||
| 5 5 7 6 | 1 4 1 1 | 14 16 | 299 | 0.008897 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007110 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.022752 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.013356 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.017950 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.004785 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.010621 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.010714 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.007668 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004879 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010052 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005867 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004785 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007668 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.004879 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.010052 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005867 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.017949 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.010621 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.013356 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.022751 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.010714 |
|
||
| 7 6 1 1 | 1 1 1 1 | 1 1 | 626 | 0.004851 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006499 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.005269 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.006120 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006498 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005269 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006120 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.006085 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006085 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013229 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.008196 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.012314 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011916 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.017554 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011144 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.007986 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014443 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.015039 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014359 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.015039 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.017569 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.008196 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014359 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011144 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007986 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.017569 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.012314 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011916 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.017554 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013229 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014444 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.005878 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008474 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005234 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007755 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.010050 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.012036 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.009525 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.008487 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005878 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.014085 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008474 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005234 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.009121 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.010144 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.014084 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.008487 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010050 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.012036 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.009525 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.009121 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007756 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.010143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.198690
|
||
|
||
Printed all double excitations greater than 0.004570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 50.1738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3384 %
|
||
|
||
Double Excitation Contribution : 2.6616 %
|
||
|
||
||T1||/||T2|| : 6.0474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.695157 |
|
||
| 3 2 | 1 1 | 3 | | 0.695281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.034115 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.039990 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.034112 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.039988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.197320
|
||
|
||
Printed all double excitations greater than 0.032629
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3088595318 35.6158795973
|
||
2 1.3502774211 36.7429176953
|
||
3 1.8176682920 49.4612702586
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.561835691852622
|
||
@@ 4 2 -196.520417802584262
|
||
@@ 4 3 -196.053026931720751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1187 % / 0.2686 %
|
||
|
||
||T1||/||T2|| : 16.0383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.695808 |
|
||
| 7 6 | 1 1 | 8 | | 0.695804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004735 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.003154 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006118 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002498 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002965 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004459 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005622 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002920 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004276 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002829 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003065 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004735 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005622 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002920 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004276 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002965 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004459 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004018 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003741 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003591 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002748 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005045 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.003154 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006118 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002498 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003065 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002829 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002748 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005045 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004018 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003741 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003591 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003019 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003019 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003514 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003789 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003514 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005305 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003848 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005428 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003848 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005305 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005428 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.009108 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006246 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006307 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006768 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009248 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004907 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.005231 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002836 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003738 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003599 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003141 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004922 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002895 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002836 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003738 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003598 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003141 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004922 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002895 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006769 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.009248 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004907 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006246 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.009109 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006307 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.005231 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003199 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002577 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003000 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003199 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002577 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003000 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.002987 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002818 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.002987 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006241 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.003849 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006155 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005780 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008654 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008195 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003591 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005216 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002643 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003763 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005351 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.007497 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007028 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.007497 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006921 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.003849 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007028 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003591 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005216 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | 0.002643 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003763 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006921 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006155 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005780 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008655 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008195 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006241 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005351 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003653 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004266 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004140 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003377 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004971 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005280 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003920 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003466 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006003 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003653 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.003536 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003937 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006003 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003920 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003466 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004139 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004972 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005280 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.003535 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004266 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003938 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199612
|
||
|
||
|
||
Printed all double excitations greater than 0.002489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1337 % / 0.3110 %
|
||
|
||
||T1||/||T2|| : 14.9613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.700523 |
|
||
| 7 6 | 1 1 | 8 | | 0.700527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | -0.004818 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.003358 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006889 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | -0.002976 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | -0.004376 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005905 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002976 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004376 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002887 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002887 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004819 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005906 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002976 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004376 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002977 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004376 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | -0.003332 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004127 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003816 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003649 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.003649 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003357 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006890 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002887 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.002887 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | -0.003649 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004127 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003816 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003649 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (+) 279 | -0.003143 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.003989 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | -0.003596 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.002774 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.003988 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | 0.002774 |
|
||
| 5 5 7 6 | 2 3 1 1 | 15 15 | (-) 281 | 0.004449 |
|
||
| 5 5 7 6 | 1 4 1 1 | 14 16 | (+) 299 | -0.002859 |
|
||
| 5 5 7 6 | 1 4 1 1 | 14 16 | (-) 299 | 0.004449 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005575 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.005030 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005829 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | -0.005031 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.005575 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | 0.005829 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | 0.002934 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011534 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006682 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006626 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006743 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009839 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005068 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.005342 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002900 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003822 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003670 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | -0.002934 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003204 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005017 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002934 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.002901 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.003823 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003670 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.003204 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005018 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.002934 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006742 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.009840 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | -0.005069 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | -0.006683 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011533 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | 0.006625 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.005342 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003250 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | -0.003250 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006528 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.004036 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | -0.005838 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | 0.005834 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.009107 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008637 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003804 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005483 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | -0.002768 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.003936 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005598 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | -0.008132 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | 0.007369 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.008131 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.008742 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004036 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007370 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003804 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005483 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | 0.002768 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003935 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.008742 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005838 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005835 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009107 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.008636 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006528 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005598 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.002811 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.004073 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003591 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005000 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.004252 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005830 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005885 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004387 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.004020 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.002811 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006747 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.004073 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.003973 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.004489 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006747 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004387 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.004020 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.004998 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005829 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005885 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.003973 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | 0.003592 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004489 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199555
|
||
|
||
|
||
Printed all double excitations greater than 0.002668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 49.4613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2712 % / 0.6452 %
|
||
|
||
||T1||/||T2|| : 10.3985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.695461 |
|
||
| 3 2 | 1 1 | 3 | | 0.695426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.004346 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.005740 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004102 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.004044 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.004518 |
|
||
| 5 2 7 1 | 3 1 1 1 | 16 1 | (-) 16 | 0.004083 |
|
||
| 5 2 7 1 | 6 1 1 1 | 19 1 | (-) 19 | -0.003865 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.016908 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 77 | 0.005741 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 134 | 0.004347 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 121 | -0.004007 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 139 | -0.005574 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 139 | -0.004007 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005375 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005375 |
|
||
| 3 5 1 6 | 1 1 1 1 | 1 13 | (-) 229 | 0.003865 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.004101 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.004044 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.004518 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.016911 |
|
||
| 3 5 1 6 | 1 5 1 1 | 1 17 | (-) 305 | 0.004084 |
|
||
| 3 1 2 1 | 2 1 1 2 | 4 6 | (-) 420 | 0.008272 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (-) 430 | -0.013033 |
|
||
| 3 1 2 1 | 1 5 1 2 | 3 10 | (+) 463 | -0.004526 |
|
||
| 3 1 2 1 | 1 5 1 2 | 3 10 | (-) 463 | 0.005047 |
|
||
| 3 1 2 1 | 2 5 1 2 | 4 10 | (-) 464 | 0.005021 |
|
||
| 2 1 3 1 | 1 5 1 1 | 5 5 | (+) 410 | 0.004489 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (-) 422 | 0.007403 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.014666 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 432 | -0.010592 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.006416 |
|
||
| 7 1 6 1 | 1 1 1 2 | 8 6 | (-) 424 | 0.006065 |
|
||
| 7 1 6 1 | 2 4 1 2 | 9 9 | (+) 458 | 0.004489 |
|
||
| 7 1 6 1 | 1 5 1 2 | 8 10 | (-) 468 | 0.007403 |
|
||
| 6 1 7 1 | 1 5 1 1 | 10 5 | (+) 415 | -0.004525 |
|
||
| 6 1 7 1 | 1 5 1 1 | 10 5 | (-) 415 | 0.005046 |
|
||
| 6 1 7 1 | 2 5 1 1 | 11 5 | (-) 416 | 0.005021 |
|
||
| 6 1 7 1 | 1 5 1 2 | 10 10 | (-) 470 | 0.008273 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 11 | (-) 472 | 0.006065 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.014668 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (-) 478 | -0.010593 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (-) 480 | -0.013033 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.006415 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | 0.004383 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006103 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.011994 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.011996 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | 0.004383 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006103 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005376 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006866 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.006799 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008556 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008358 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.004258 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005276 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005895 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006948 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006313 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006946 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.005621 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006314 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.004258 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005275 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.005620 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006865 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.006799 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008556 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008358 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005376 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005895 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.007066 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.008963 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.006035 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.015029 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.014356 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.009497 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.010627 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.012679 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.010082 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.012256 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.007066 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.016300 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.008961 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.006035 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.017221 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.012146 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.016303 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.010084 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.012257 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.014362 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.010627 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.012680 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.017222 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.015029 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.012146 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.009496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.199082
|
||
|
||
|
||
Printed all double excitations greater than 0.003829
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0608597971 28.8674635321
|
||
2 1.1515346050 31.3348505680
|
||
3 1.4109420886 38.3936872702
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -196.809835426562984
|
||
@@ 5 2 -196.719160618662755
|
||
@@ 5 3 -196.459753135101010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7158 %
|
||
|
||
Double Excitation Contribution : 1.2842 %
|
||
|
||
||T1||/||T2|| : 8.7676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.701643 |
|
||
| 3 7 | 1 1 | 24 | | -0.701643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | 0.024349 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031271 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.031271 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.024349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.198712
|
||
|
||
Printed all double excitations greater than 0.022664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5330 %
|
||
|
||
Double Excitation Contribution : 1.4670 %
|
||
|
||
||T1||/||T2|| : 8.1956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.694731 |
|
||
| 3 7 | 1 1 | 24 | | 0.694731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.032738 |
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.026275 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.026275 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.032738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.198528
|
||
|
||
Printed all double excitations greater than 0.024224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.3937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6169 %
|
||
|
||
Double Excitation Contribution : 2.3831 %
|
||
|
||
||T1||/||T2|| : 6.4002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.977500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.042138 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.050021 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.045318 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.045318 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.039181 |
|
||
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | -0.031236 |
|
||
| 1 6 5 6 | 2 2 1 1 | 18 22 | 543 | 0.031078 |
|
||
| 7 7 3 7 | 2 2 1 1 | 16 24 | 591 | 0.031078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.197603
|
||
|
||
Printed all double excitations greater than 0.030874
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9771601692 26.5898807975
|
||
2 1.0252116172 27.8974272127
|
||
3 1.3569859660 36.9254664892
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -196.893535054521550
|
||
@@ 5 2 -196.845483606455417
|
||
@@ 5 3 -196.513709257642773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1223 % / 0.2456 %
|
||
|
||
||T1||/||T2|| : 16.4563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.697607 |
|
||
| 3 7 | 1 1 | 24 | | 0.697607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013396 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.013396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.199632
|
||
|
||
|
||
Printed all double excitations greater than 0.012131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5755 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1336 % / 0.2909 %
|
||
|
||
||T1||/||T2|| : 15.3165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.703331 |
|
||
| 3 7 | 1 1 | 24 | | 0.703331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014040 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199575
|
||
|
||
|
||
Printed all double excitations greater than 0.013030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2713 % / 0.4676 %
|
||
|
||
||T1||/||T2|| : 11.5903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.973247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.017397 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.021573 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.022004 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.021573 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.022004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.199260
|
||
|
||
|
||
Printed all double excitations greater than 0.017192
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0308782821 28.0516250073
|
||
2 1.3318231526 36.2407515054
|
||
3 1.5749544736 42.8566912946
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -196.839816941596638
|
||
@@ 6 2 -196.538872071064901
|
||
@@ 6 3 -196.295740750062464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3499 %
|
||
|
||
Double Excitation Contribution : 1.6501 %
|
||
|
||
||T1||/||T2|| : 7.7203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.985434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.029612 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.044363 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.036435 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.029005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.198343
|
||
|
||
Printed all double excitations greater than 0.025691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3682 %
|
||
|
||
Double Excitation Contribution : 1.6318 %
|
||
|
||
||T1||/||T2|| : 7.7642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.980305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.026674 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.032854 |
|
||
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | 0.026676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.198362
|
||
|
||
Printed all double excitations greater than 0.025548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.8567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4408 %
|
||
|
||
Double Excitation Contribution : 3.5592 %
|
||
|
||
||T1||/||T2|| : 5.2054
|
||
|
||
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 | 5 | | 0.971114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.045984 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | 241 | 0.039359 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.053993 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.044626 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.060132 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | 577 | -0.038617 |
|
||
| 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.052389 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.049314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196409
|
||
|
||
Printed all double excitations greater than 0.037732
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0215794891 27.7985919784
|
||
2 1.2762014763 34.7272087016
|
||
3 1.5504784932 42.1906659887
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -196.849115734593340
|
||
@@ 6 2 -196.594493747349219
|
||
@@ 6 3 -196.320216730437778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1422 % / 0.3524 %
|
||
|
||
||T1||/||T2|| : 14.1847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.991881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.020529 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.015863 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.018279 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.014484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199505
|
||
|
||
|
||
Printed all double excitations greater than 0.014065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1687 % / 0.3448 %
|
||
|
||
||T1||/||T2|| : 13.9191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.970642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.015589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.199486
|
||
|
||
|
||
Printed all double excitations greater than 0.014332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.1907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3815 % / 0.8325 %
|
||
|
||
||T1||/||T2|| : 9.0209
|
||
|
||
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 | 5 | | 0.965933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.024358 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.023702 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.025230 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.028375 |
|
||
| 5 1 2 1 | 1 2 1 2 | 5 7 | (+) 594 | 0.024671 |
|
||
| 5 1 2 1 | 1 2 1 2 | 5 7 | (-) 594 | -0.025288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022036
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0308782821 28.0516250073
|
||
2 1.3318231526 36.2407515054
|
||
3 1.5749544736 42.8566912946
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -196.839816941596638
|
||
@@ 7 2 -196.538872071064901
|
||
@@ 7 3 -196.295740750062464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3499 %
|
||
|
||
Double Excitation Contribution : 1.6501 %
|
||
|
||
||T1||/||T2|| : 7.7203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.985434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.029612 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.029005 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.036435 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.044363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.198343
|
||
|
||
Printed all double excitations greater than 0.025691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3682 %
|
||
|
||
Double Excitation Contribution : 1.6318 %
|
||
|
||
||T1||/||T2|| : 7.7642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.980305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.026674 |
|
||
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | 0.026676 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.032854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.198362
|
||
|
||
Printed all double excitations greater than 0.025548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.8567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4408 %
|
||
|
||
Double Excitation Contribution : 3.5592 %
|
||
|
||
||T1||/||T2|| : 5.2054
|
||
|
||
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 | 6 | | 0.971114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.045984 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 280 | 0.039359 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.053993 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.044626 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.049314 |
|
||
| 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.052389 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.060132 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | 810 | -0.038617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196409
|
||
|
||
Printed all double excitations greater than 0.037732
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0215794891 27.7985919784
|
||
2 1.2762014763 34.7272087016
|
||
3 1.5504784932 42.1906659887
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -196.849115734593340
|
||
@@ 7 2 -196.594493747349219
|
||
@@ 7 3 -196.320216730437778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1422 % / 0.3524 %
|
||
|
||
||T1||/||T2|| : 14.1847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.991881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.015863 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.014484 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.018279 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.020529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199505
|
||
|
||
|
||
Printed all double excitations greater than 0.014065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1687 % / 0.3448 %
|
||
|
||
||T1||/||T2|| : 13.9191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.970642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.015589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.199486
|
||
|
||
|
||
Printed all double excitations greater than 0.014332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.1907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3815 % / 0.8325 %
|
||
|
||
||T1||/||T2|| : 9.0209
|
||
|
||
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 | 6 | | 0.965933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.024358 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.023702 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.025230 |
|
||
| 5 1 3 1 | 3 3 1 2 | 8 8 | (+) 825 | 0.024671 |
|
||
| 5 1 3 1 | 3 3 1 2 | 8 8 | (-) 825 | -0.025288 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.028375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022036
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0601514804 28.8481892538
|
||
2 1.0608600829 28.8674713085
|
||
3 2.1432319690 58.3203085604
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -196.810543743278174
|
||
@@ 8 2 -196.809835140784941
|
||
@@ 8 3 -195.727463254641634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7375 %
|
||
|
||
Double Excitation Contribution : 1.2625 %
|
||
|
||
||T1||/||T2|| : 8.8435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.701414 |
|
||
| 3 6 | 1 1 | 8 | | 0.701477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008404 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008403 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.005427 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.005427 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.008189 |
|
||
| 5 4 1 1 | 5 1 1 2 | 5 2 | 30 | 0.005065 |
|
||
| 5 4 1 1 | 1 1 2 2 | 7 2 | 32 | -0.005065 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.011453 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.011452 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.008004 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.008003 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008190 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.018050 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.018048 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.012671 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.012671 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016358 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013411 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.008384 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.009483 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013413 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016356 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.009483 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.008384 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013546 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013544 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.007685 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.007685 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.005256 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.015162 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.013690 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010582 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.005256 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.013691 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.015161 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.005881 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.005935 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.005881 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.009724 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.009724 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.005935 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.015124 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.012541 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.015123 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.012540 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010584 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009414 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.009413 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.009639 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.008966 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.004680 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.008966 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.009743 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.007544 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.009743 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006501 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.007251 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.005811 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.005559 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.005705 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.005559 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.005705 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007049 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.006244 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007049 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.007405 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | 0.005723 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.007405 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.005339 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.005339 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.009640 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.004681 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.008967 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.008967 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.007544 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.009743 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.009743 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.006501 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.005559 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.005704 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.007250 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.005811 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.005558 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.005704 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.006243 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007049 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007049 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.005722 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.005339 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.007405 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.007405 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.005339 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.020605 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.012894 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016815 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.005257 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.014366 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.008575 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006083 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.005216 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012416 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.005881 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.005256 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006083 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.005216 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.012415 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.005881 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.016814 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.014364 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.012893 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.020603 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.008575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
Printed all single excitations greater than 0.198733
|
||
|
||
Printed all double excitations greater than 0.004494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7158 %
|
||
|
||
Double Excitation Contribution : 1.2842 %
|
||
|
||
||T1||/||T2|| : 8.7676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701628 |
|
||
| 3 6 | 1 1 | 8 | | 0.701658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008449 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.008448 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.005497 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.005497 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.008234 |
|
||
| 5 4 1 1 | 5 1 1 2 | 5 2 | 30 | 0.005131 |
|
||
| 5 4 1 1 | 1 1 2 2 | 7 2 | 32 | 0.005130 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.011520 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.011519 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.008099 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008099 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008235 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.018148 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.018148 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.012821 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.012821 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016547 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013467 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.008330 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.009624 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013467 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.016546 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.009625 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.008329 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013609 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013608 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.007794 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.007794 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.017656 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.014950 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011073 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.014951 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.017655 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.005980 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.005461 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.005461 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.005980 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.015198 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.012817 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.015197 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.012816 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011073 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009535 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.009536 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.009643 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.008858 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.004678 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.008963 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.007859 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.007552 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.009747 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006506 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.007256 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.005809 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.005564 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.005705 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.004949 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.004537 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007040 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.006207 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.006910 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.007402 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.005804 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.005529 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.005754 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | 0.008649 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.005111 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.005344 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.009644 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.004679 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.008964 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.008858 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.007552 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.009747 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.007860 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.006505 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.004948 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.007255 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.005809 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.005563 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.005705 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.004537 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.006207 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.006910 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007040 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.005802 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.005753 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.005529 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.008649 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.005345 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.005111 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.007402 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.020799 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015588 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016463 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.005259 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.014350 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.008582 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006091 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.005220 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012428 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.005883 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.005259 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.006091 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005220 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.012427 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.005883 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.016462 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.014350 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015588 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.020797 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.008582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
Printed all single excitations greater than 0.198712
|
||
|
||
Printed all double excitations greater than 0.004533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 58.3203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3697 %
|
||
|
||
Double Excitation Contribution : 2.6303 %
|
||
|
||
||T1||/||T2|| : 6.0843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 5 | | -0.696888 |
|
||
| 7 2 | 1 1 | 3 | | 0.696980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.036860 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.036856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.197352
|
||
|
||
Printed all double excitations greater than 0.032436
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0252115778 27.8974261412
|
||
2 1.0619411789 28.8968894261
|
||
3 2.1162886088 57.5871424344
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -196.845483645831820
|
||
@@ 8 2 -196.808754044823075
|
||
@@ 8 3 -195.754406614830941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5755 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1336 % / 0.2909 %
|
||
|
||
||T1||/||T2|| : 15.3165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.703332 |
|
||
| 3 6 | 1 1 | 8 | | 0.703330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004124 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004124 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004029 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005618 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.005618 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003415 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003842 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003415 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003842 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004028 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008840 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008840 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.006144 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.006064 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.006144 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.006064 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008036 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006490 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004337 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003959 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004654 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005420 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006490 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008036 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004654 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003959 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006654 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006654 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003864 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003639 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003864 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.003639 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.006841 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.005495 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004674 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005108 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005495 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.006842 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.004931 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004624 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004624 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010875 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.004930 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007333 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005926 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006130 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005675 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007333 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005926 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006130 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005108 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004304 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004304 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003955 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009308 |
|
||
| 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | -0.002852 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004800 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004470 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006027 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002963 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004395 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003058 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004849 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.004267 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005218 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.003641 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003913 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003243 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.002898 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.002760 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.002844 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003435 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003102 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003528 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.002939 |
|
||
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002760 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.002840 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005098 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.003693 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.002660 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003955 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.009308 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | -0.002852 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004800 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006027 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002963 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004394 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004470 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.004267 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005218 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003641 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003913 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003058 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004849 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003243 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.002760 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.002844 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.002899 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003103 |
|
||
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002760 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003528 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003435 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.002939 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.002840 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.003693 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.002660 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005420 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004337 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.003005 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.010337 |
|
||
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.003005 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006403 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005675 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010875 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008195 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.002621 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005790 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004674 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004246 |
|
||
| 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | -0.002827 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003017 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006154 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.002932 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.002621 |
|
||
| 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | -0.002828 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003017 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006154 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.002932 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008195 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005791 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006403 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.010337 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199575
|
||
|
||
|
||
Printed all double excitations greater than 0.002606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1471 % / 0.3140 %
|
||
|
||
||T1||/||T2|| : 14.6913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.704297 |
|
||
| 3 6 | 1 1 | 8 | | 0.704297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004221 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.004221 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.002727 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.002727 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | -0.004113 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005752 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005752 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003504 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004021 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003504 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004021 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004113 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.009066 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.009066 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.006458 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.006368 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006458 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.006368 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008287 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006666 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004403 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.004103 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.004877 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005660 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006666 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008287 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004877 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.004103 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006804 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006804 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.004055 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003863 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.004055 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003863 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.008238 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.006257 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.005379 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005513 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006257 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.008239 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.002953 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005162 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.002953 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011432 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.005162 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007499 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.006300 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006397 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005822 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.007499 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.006300 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006397 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005513 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004535 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004535 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.004051 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009542 |
|
||
| 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | -0.002910 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.004841 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004443 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.006175 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | -0.002994 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004443 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.003945 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.004339 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005280 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003687 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.003945 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003264 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.002920 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003467 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003117 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003467 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.002810 |
|
||
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | -0.002810 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.003233 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.002913 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.004289 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.002778 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.004267 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.002895 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.005750 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.004339 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004051 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.009542 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | 0.002910 |
|
||
| 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | 0.002778 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004841 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006175 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002994 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004443 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004443 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.004339 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005280 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003687 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003945 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.003945 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | -0.003264 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.002920 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003117 |
|
||
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002810 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003467 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003467 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | 0.002810 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.002913 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.002894 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.002778 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.004340 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005660 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.004403 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | 0.002994 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.010625 |
|
||
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002994 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007837 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005822 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011432 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008174 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005856 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.005379 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004308 |
|
||
| 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | -0.002867 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003055 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006236 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.002953 |
|
||
| 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | 0.002867 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003055 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.006236 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.002953 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.008174 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.005856 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.007838 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.010625 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.004308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.199538
|
||
|
||
|
||
Printed all double excitations greater than 0.002716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 57.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2712 % / 0.6440 %
|
||
|
||
||T1||/||T2|| : 10.4051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 5 | | 0.702025 |
|
||
| 7 2 | 1 1 | 3 | | 0.702009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.006792 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.006792 |
|
||
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.005797 |
|
||
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.005797 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005378 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.005377 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.008577 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.008577 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008931 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008932 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.016176 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.015577 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.016175 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.015576 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.006964 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007498 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.013227 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.010762 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.013015 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007498 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.006964 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.010764 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.013226 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.005672 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.005672 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.009624 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.011818 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.009623 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.011817 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.006341 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006451 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.009206 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.010046 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006450 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005608 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.006343 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.015442 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.018399 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.018403 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.014692 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.015445 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006411 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005466 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.007103 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.006072 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006412 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005466 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.007104 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.010045 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.011679 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.011680 |
|
||
| 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | -0.005656 |
|
||
| 5 3 2 1 | 4 1 1 1 | 8 1 | (-) 283 | -0.004533 |
|
||
| 2 3 5 1 | 2 1 1 1 | 13 1 | (-) 288 | -0.003965 |
|
||
| 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | 0.004255 |
|
||
| 1 3 6 1 | 2 1 1 1 | 15 1 | (-) 290 | 0.004688 |
|
||
| 1 3 6 1 | 4 1 1 1 | 17 1 | (-) 292 | -0.004045 |
|
||
| 8 4 3 2 | 1 1 1 1 | 11 5 | (+) 362 | 0.004048 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.004017 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009165 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005766 |
|
||
| 5 2 3 1 | 2 1 1 1 | 7 1 | (-) 643 | 0.004533 |
|
||
| 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | -0.005656 |
|
||
| 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | 0.004254 |
|
||
| 4 2 6 1 | 1 1 1 1 | 14 1 | (-) 650 | 0.004688 |
|
||
| 1 2 7 1 | 2 1 1 1 | 16 1 | (-) 652 | 0.004045 |
|
||
| 1 2 7 1 | 5 1 1 1 | 19 1 | (-) 655 | -0.003964 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.004016 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.009166 |
|
||
| 5 1 3 2 | 6 2 1 1 | 11 6 | (+) 742 | 0.004048 |
|
||
| 5 1 3 2 | 2 4 1 1 | 7 8 | (+) 776 | 0.004433 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005766 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | 0.009247 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | -0.011727 |
|
||
| 7 1 2 1 | 1 5 1 2 | 3 10 | (+) 1099 | -0.004633 |
|
||
| 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | 0.006905 |
|
||
| 7 1 2 1 | 2 5 1 2 | 4 10 | (-) 1100 | 0.003917 |
|
||
| 6 1 3 1 | 1 5 1 1 | 5 5 | (+) 1046 | 0.003991 |
|
||
| 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | 0.007633 |
|
||
| 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | -0.009024 |
|
||
| 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | 0.007179 |
|
||
| 3 1 6 1 | 2 4 1 2 | 9 9 | (+) 1094 | 0.003991 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.013015 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | 0.007633 |
|
||
| 2 1 7 1 | 1 5 1 1 | 10 5 | (+) 1051 | -0.004633 |
|
||
| 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | 0.006905 |
|
||
| 2 1 7 1 | 2 5 1 1 | 11 5 | (-) 1052 | 0.003917 |
|
||
| 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | 0.009248 |
|
||
| 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | 0.007179 |
|
||
| 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | -0.009024 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | -0.011727 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.005608 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.006071 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.014690 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.009204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199083
|
||
|
||
|
||
Printed all double excitations greater than 0.003827
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -197.8706952236741188
|
||
Iter. 1: Coupled cluster CCSD energy : -197.8752882704892500
|
||
Iter. 2: Coupled cluster CCSD energy : -197.8783356338125259
|
||
Iter. 3: Coupled cluster CCSD energy : -197.8783703549238737
|
||
Iter. 4: Coupled cluster CCSD energy : -197.8783908742395283
|
||
Iter. 5: Coupled cluster CCSD energy : -197.8783921534221975
|
||
Iter. 6: Coupled cluster CCSD energy : -197.8783916920814647
|
||
Iter. 7: Coupled cluster CCSD energy : -197.8783916822052618
|
||
|
||
CCSD energy converged to within 0.10D-07 is -197.878391682205
|
||
Final 2-norm of the CC vector function: 2.26517005D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -197.5350174189
|
||
|
||
Total RSTAR energy: -197.8706952237
|
||
|
||
Total CCSD energy: -197.8783916822
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1541
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3589117709 36.9778703056
|
||
2 1.4899001071 40.5422442488
|
||
3 1.6315086689 44.3956092317
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.519479911297367
|
||
@@ 1 2 -196.388491575103075
|
||
@@ 1 3 -196.246883013291466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5541 %
|
||
|
||
Double Excitation Contribution : 1.4459 %
|
||
|
||
||T1||/||T2|| : 8.2560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.698085 |
|
||
| 7 7 | 1 1 | 23 | | -0.698085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.027085 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.027085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.198549
|
||
|
||
Printed all double excitations greater than 0.024049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.5422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2711 %
|
||
|
||
Double Excitation Contribution : 2.7289 %
|
||
|
||
||T1||/||T2|| : 5.9704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.290148 |
|
||
| 5 5 | 1 1 | 15 | | 0.459801 |
|
||
| 6 6 | 1 1 | 21 | | 0.566727 |
|
||
| 7 7 | 1 1 | 23 | | 0.566727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.039152 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.039152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.197252
|
||
|
||
Printed all double excitations greater than 0.033039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.3956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2347 %
|
||
|
||
Double Excitation Contribution : 4.7653 %
|
||
|
||
||T1||/||T2|| : 4.4705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.257163 |
|
||
| 3 3 | 1 1 | 13 | | -0.257163 |
|
||
| 5 5 | 1 1 | 15 | | 0.784579 |
|
||
| 6 6 | 1 1 | 21 | | -0.304011 |
|
||
| 7 7 | 1 1 | 23 | | -0.304011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.045134 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | 0.045134 |
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.076471 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.076471 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.048823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.195177
|
||
|
||
Printed all double excitations greater than 0.043659
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2397015987 33.7339965075
|
||
2 1.3064660767 35.5507503693
|
||
3 1.5204785557 41.3743261629
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.638690083522505
|
||
@@ 1 2 -196.571925605544550
|
||
@@ 1 3 -196.357913126476490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1291 % / 0.1875 %
|
||
|
||
||T1||/||T2|| : 17.7422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.666792 |
|
||
| 7 7 | 1 1 | 23 | | 0.666792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
|
||
Printed all single excitations greater than 0.199683
|
||
|
||
|
||
Printed all double excitations greater than 0.011255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1043 % / 0.3259 %
|
||
|
||
||T1||/||T2|| : 15.2124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.694810 |
|
||
| 7 7 | 1 1 | 23 | | 0.694810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199569
|
||
|
||
|
||
Printed all double excitations greater than 0.013119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.3743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1813 % / 0.6442 %
|
||
|
||
||T1||/||T2|| : 10.9607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.499736 |
|
||
| 5 5 | 1 1 | 15 | | 0.820984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.020145 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.020145 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.020070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.199173
|
||
|
||
|
||
Printed all double excitations greater than 0.018172
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7874565036 21.4277814679
|
||
2 1.5750812761 42.8601417647
|
||
3 1.7073192699 46.4585206232
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.090935178612739
|
||
@@ 2 2 -196.303310406149592
|
||
@@ 2 3 -196.171072412274299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6175 %
|
||
|
||
Double Excitation Contribution : 2.3825 %
|
||
|
||
||T1||/||T2|| : 6.4010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.985491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.032631 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.056957 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.045810 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033749 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.056920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.197603
|
||
|
||
Printed all double excitations greater than 0.030871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.8601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7777 %
|
||
|
||
Double Excitation Contribution : 2.2223 %
|
||
|
||
||T1||/||T2|| : 6.6331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.967679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.046186 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.030308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.197765
|
||
|
||
Printed all double excitations greater than 0.029815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.4585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8221 %
|
||
|
||
Double Excitation Contribution : 2.1779 %
|
||
|
||
||T1||/||T2|| : 6.7019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.968476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.032856 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.041561 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.030695 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031827 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.050302 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.032503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.197810
|
||
|
||
Printed all double excitations greater than 0.029515
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7463055446 20.3080069125
|
||
2 1.5101464955 41.0931765032
|
||
3 1.6715495669 45.4851774920
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.132086137592694
|
||
@@ 2 2 -196.368245186676432
|
||
@@ 2 3 -196.206842115264749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1758 % / 0.5157 %
|
||
|
||
||T1||/||T2|| : 11.9834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.990375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.029321 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.020080 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.022760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199307
|
||
|
||
|
||
Printed all double excitations greater than 0.016632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1603 % / 0.5351 %
|
||
|
||
||T1||/||T2|| : 11.9496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.979889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.017449 |
|
||
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.016940 |
|
||
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.019954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.199303
|
||
|
||
|
||
Printed all double excitations greater than 0.016679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.4852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1243 % / 0.4762 %
|
||
|
||
||T1||/||T2|| : 12.8651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.966960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.016451 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.015683 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.021374 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.016034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.199399
|
||
|
||
|
||
Printed all double excitations greater than 0.015499
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7874565036 21.4277814679
|
||
2 1.5750812761 42.8601417647
|
||
3 1.7073192699 46.4585206232
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.090935178612739
|
||
@@ 3 2 -196.303310406149620
|
||
@@ 3 3 -196.171072412274299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6175 %
|
||
|
||
Double Excitation Contribution : 2.3825 %
|
||
|
||
||T1||/||T2|| : 6.4010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.985491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033749 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.056920 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.045810 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.056957 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.032631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.197603
|
||
|
||
Printed all double excitations greater than 0.030871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.8601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7777 %
|
||
|
||
Double Excitation Contribution : 2.2223 %
|
||
|
||
||T1||/||T2|| : 6.6331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.967679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.030308 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.046186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.197765
|
||
|
||
Printed all double excitations greater than 0.029815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.4585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8221 %
|
||
|
||
Double Excitation Contribution : 2.1779 %
|
||
|
||
||T1||/||T2|| : 6.7019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.968476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.032856 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.041561 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.030695 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.032503 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.050302 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.031827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.197810
|
||
|
||
Printed all double excitations greater than 0.029515
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7463055446 20.3080069125
|
||
2 1.5101464955 41.0931765032
|
||
3 1.6715495669 45.4851774920
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.132086137592694
|
||
@@ 3 2 -196.368245186676432
|
||
@@ 3 3 -196.206842115264749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1758 % / 0.5157 %
|
||
|
||
||T1||/||T2|| : 11.9834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.990375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.022760 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.029321 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.020080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199307
|
||
|
||
|
||
Printed all double excitations greater than 0.016632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1603 % / 0.5351 %
|
||
|
||
||T1||/||T2|| : 11.9496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.979889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.017449 |
|
||
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.016940 |
|
||
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.019954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.199303
|
||
|
||
|
||
Printed all double excitations greater than 0.016679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.4852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1243 % / 0.4762 %
|
||
|
||
||T1||/||T2|| : 12.8651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.966960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.016451 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016034 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.021374 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.015683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.199399
|
||
|
||
|
||
Printed all double excitations greater than 0.015499
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3469606514 36.6526638020
|
||
2 1.3589118837 36.9778733744
|
||
3 1.8333039547 49.8867382845
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.531431030767891
|
||
@@ 4 2 -196.519479798521445
|
||
@@ 4 3 -196.045087727522912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4908 %
|
||
|
||
Double Excitation Contribution : 1.5092 %
|
||
|
||
||T1||/||T2|| : 8.0783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.695961 |
|
||
| 7 6 | 1 1 | 8 | | -0.695961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010749 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.005823 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005451 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005428 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009779 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005097 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009779 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005288 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005288 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006829 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006829 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010749 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005097 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009779 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009779 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.011591 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011566 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011566 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.005823 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005451 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005428 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005288 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005288 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006829 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006829 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011566 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.011591 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011566 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007112 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007112 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.008059 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007112 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007112 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.008059 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.008059 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.008059 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006080 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.005515 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.005515 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006507 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006080 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006507 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007582 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023485 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.015855 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023485 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006080 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.011941 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013917 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.008510 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.005689 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007582 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.011996 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005515 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007582 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006080 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008510 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005689 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.011996 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005515 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007582 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023485 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.011941 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015855 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023485 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013917 |
|
||
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.005113 |
|
||
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.005113 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007723 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006344 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.006344 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.006266 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007487 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.007487 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007723 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005354 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.006344 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.007487 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.006266 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006344 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007487 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005354 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008074 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008074 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008074 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008074 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.012908 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.007990 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.014162 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011561 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.016409 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011091 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008002 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013944 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.016501 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013867 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.016501 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013944 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.007990 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013867 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011091 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008002 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013944 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.014162 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011561 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.016409 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.012908 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013944 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.005224 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008333 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007075 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.005117 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.011018 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.006164 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005803 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005224 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.013150 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008333 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.005117 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009020 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.006164 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.013150 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005803 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.005117 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.011018 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.005117 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007075 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
Printed all single excitations greater than 0.198485
|
||
|
||
Printed all double excitations greater than 0.004914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3249 %
|
||
|
||
Double Excitation Contribution : 1.6751 %
|
||
|
||
||T1||/||T2|| : 7.6614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.697272 |
|
||
| 7 6 | 1 1 | 8 | | 0.697272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.030579 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.030579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.198318
|
||
|
||
Printed all double excitations greater than 0.025885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 49.8867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6225 %
|
||
|
||
Double Excitation Contribution : 5.3775 %
|
||
|
||
||T1||/||T2|| : 4.1948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.685082 |
|
||
| 3 2 | 1 1 | 3 | | 0.685096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.072059 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.088364 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.072059 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.088363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.194548
|
||
|
||
Printed all double excitations greater than 0.046379
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3064644417 35.5507058798
|
||
2 1.3466967998 36.6454840327
|
||
3 1.8116500845 49.2975065040
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.571927240503697
|
||
@@ 4 2 -196.531694882442082
|
||
@@ 4 3 -196.066741597681158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1043 % / 0.3260 %
|
||
|
||
||T1||/||T2|| : 15.2119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.694810 |
|
||
| 7 6 | 1 1 | 8 | | 0.694810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005216 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002807 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.002889 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.002950 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005745 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002703 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002837 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004894 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005013 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002813 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004528 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002647 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003019 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003454 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005216 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005013 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002813 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004528 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002837 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004894 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005091 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004602 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003856 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002666 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005731 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002807 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002889 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.002950 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005745 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002703 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002647 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003454 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003019 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002666 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005731 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005091 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004602 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003856 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003508 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003508 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003996 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003756 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003996 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004786 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004907 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004786 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004907 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011928 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007831 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006072 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007185 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003027 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008216 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005369 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007183 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002820 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004376 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003515 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002952 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003009 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006214 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002751 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003777 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003027 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002820 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004376 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003515 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002952 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003009 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006214 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002751 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003777 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007185 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008216 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005369 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007831 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011928 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006072 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007183 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003774 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003139 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003750 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003774 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002713 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003139 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003750 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002713 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003967 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003306 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003967 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006418 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.003919 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006235 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005483 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008068 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008020 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003216 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005318 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003925 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004489 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.008842 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007055 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.008842 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006894 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.003919 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007055 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003216 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005318 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003925 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006894 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006235 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005483 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008068 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008020 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006418 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004489 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003818 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.002876 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.002700 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003467 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005084 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004701 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.003340 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003467 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005672 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003818 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003617 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.003340 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005672 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003467 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.002700 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005084 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004701 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.002876 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003617 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.199569
|
||
|
||
|
||
Printed all double excitations greater than 0.002624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1176 % / 0.4019 %
|
||
|
||
||T1||/||T2|| : 13.8384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.699458 |
|
||
| 7 6 | 1 1 | 8 | | 0.699458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.015541 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.015541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.014415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 49.2975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2210 % / 1.0024 %
|
||
|
||
||T1||/||T2|| : 8.9852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.693540 |
|
||
| 3 2 | 1 1 | 3 | | 0.693566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.036238 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.036234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198773
|
||
|
||
|
||
Printed all double excitations greater than 0.022122
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0586496918 28.8073235063
|
||
2 1.1497281784 31.2856951987
|
||
3 1.4131712230 38.4543451046
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -196.819741990442225
|
||
@@ 5 2 -196.728663503833246
|
||
@@ 5 3 -196.465220459165891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3808 %
|
||
|
||
Double Excitation Contribution : 1.6192 %
|
||
|
||
||T1||/||T2|| : 7.7948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.700323 |
|
||
| 3 7 | 1 1 | 24 | | -0.700323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038024 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.038024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.198374
|
||
|
||
Printed all double excitations greater than 0.025449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2147 %
|
||
|
||
Double Excitation Contribution : 1.7853 %
|
||
|
||
||T1||/||T2|| : 7.4171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.693378 |
|
||
| 3 7 | 1 1 | 24 | | 0.693378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038171 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.038171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.198207
|
||
|
||
Printed all double excitations greater than 0.026723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3253 %
|
||
|
||
Double Excitation Contribution : 2.6747 %
|
||
|
||
||T1||/||T2|| : 6.0322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.974886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.049979 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.055664 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.042795 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.042795 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.041299 |
|
||
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | -0.033494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.197307
|
||
|
||
Printed all double excitations greater than 0.032709
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9744795092 26.5169363301
|
||
2 1.0232241882 27.8433465185
|
||
3 1.3575278687 36.9402124103
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -196.903912172985031
|
||
@@ 5 2 -196.855167493988745
|
||
@@ 5 3 -196.520863813526518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1156 % / 0.2895 %
|
||
|
||
||T1||/||T2|| : 15.6788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.697386 |
|
||
| 3 7 | 1 1 | 24 | | 0.697386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015311 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199594
|
||
|
||
|
||
Printed all double excitations greater than 0.012730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5275 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1164 % / 0.3561 %
|
||
|
||
||T1||/||T2|| : 14.5133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.702999 |
|
||
| 3 7 | 1 1 | 24 | | 0.702999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015946 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199527
|
||
|
||
|
||
Printed all double excitations greater than 0.013748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2312 % / 0.5332 %
|
||
|
||
||T1||/||T2|| : 11.3942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.971784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.019909 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.019877 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.021813 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.019877 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.021813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.199234
|
||
|
||
|
||
Printed all double excitations greater than 0.017486
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0256879195 27.9103880578
|
||
2 1.3287927959 36.1582913052
|
||
3 1.5725678053 42.7917467455
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -196.852703762675276
|
||
@@ 6 2 -196.549598886283775
|
||
@@ 6 3 -196.305823876933772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7277 %
|
||
|
||
Double Excitation Contribution : 2.2723 %
|
||
|
||
||T1||/||T2|| : 6.5580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.981973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.035297 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.031594 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.057037 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.040094 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.197715
|
||
|
||
Printed all double excitations greater than 0.030149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8837 %
|
||
|
||
Double Excitation Contribution : 2.1163 %
|
||
|
||
||T1||/||T2|| : 6.8009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.976896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.029132 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.032791 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.041846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.197872
|
||
|
||
Printed all double excitations greater than 0.029095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.7917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7930 %
|
||
|
||
Double Excitation Contribution : 5.2070 %
|
||
|
||
||T1||/||T2|| : 4.2667
|
||
|
||
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 | 5 | | 0.961043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.048392 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.110755 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.067618 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.066899 |
|
||
| 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.050410 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.057481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.194723
|
||
|
||
Printed all double excitations greater than 0.045638
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0175885329 27.6899925357
|
||
2 1.2731312811 34.6436644410
|
||
3 1.5488354651 42.1459569180
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -196.860803149329939
|
||
@@ 6 2 -196.605260401059979
|
||
@@ 6 3 -196.329556217138219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1251 % / 0.4617 %
|
||
|
||
||T1||/||T2|| : 13.0162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.991174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.015925 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.024264 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.020677 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199412
|
||
|
||
|
||
Printed all double excitations greater than 0.015320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1664 % / 0.4588 %
|
||
|
||
||T1||/||T2|| : 12.6071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.969021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.019660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.199374
|
||
|
||
|
||
Printed all double excitations greater than 0.015814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.1460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4686 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3188 % / 1.2126 %
|
||
|
||
||T1||/||T2|| : 8.0187
|
||
|
||
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 | 5 | | 0.961977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.026657 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.051558 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.034918 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.032052 |
|
||
| 5 1 2 1 | 1 2 1 2 | 5 7 | (-) 594 | -0.024962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.198463
|
||
|
||
|
||
Printed all double excitations greater than 0.024750
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0256879195 27.9103880578
|
||
2 1.3287927959 36.1582913052
|
||
3 1.5725678053 42.7917467455
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -196.852703762675276
|
||
@@ 7 2 -196.549598886283775
|
||
@@ 7 3 -196.305823876933772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7277 %
|
||
|
||
Double Excitation Contribution : 2.2723 %
|
||
|
||
||T1||/||T2|| : 6.5580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.981973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.031594 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.035297 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033313 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.040094 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.057037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.197715
|
||
|
||
Printed all double excitations greater than 0.030149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8837 %
|
||
|
||
Double Excitation Contribution : 2.1163 %
|
||
|
||
||T1||/||T2|| : 6.8009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.976896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.029132 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.032791 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.041846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.197872
|
||
|
||
Printed all double excitations greater than 0.029095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.7917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7930 %
|
||
|
||
Double Excitation Contribution : 5.2070 %
|
||
|
||
||T1||/||T2|| : 4.2667
|
||
|
||
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 | 6 | | 0.961043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.048392 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.110755 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.067618 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.057481 |
|
||
| 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.050410 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.066899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.194723
|
||
|
||
Printed all double excitations greater than 0.045638
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0175885329 27.6899925357
|
||
2 1.2731312811 34.6436644410
|
||
3 1.5488354651 42.1459569180
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -196.860803149329939
|
||
@@ 7 2 -196.605260401059979
|
||
@@ 7 3 -196.329556217138219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1251 % / 0.4617 %
|
||
|
||
||T1||/||T2|| : 13.0162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.991174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017663 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.015925 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.020677 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.024264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199412
|
||
|
||
|
||
Printed all double excitations greater than 0.015320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1664 % / 0.4588 %
|
||
|
||
||T1||/||T2|| : 12.6071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.969021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.019660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.199374
|
||
|
||
|
||
Printed all double excitations greater than 0.015814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.1460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4686 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3188 % / 1.2126 %
|
||
|
||
||T1||/||T2|| : 8.0187
|
||
|
||
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 | 6 | | 0.961977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.026657 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.051558 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.034918 |
|
||
| 5 1 3 1 | 3 3 1 2 | 8 8 | (-) 825 | -0.024962 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.032052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.198463
|
||
|
||
|
||
Printed all double excitations greater than 0.024750
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0576780275 28.7808831765
|
||
2 1.0586496921 28.8073235166
|
||
3 2.0249186324 55.1008389014
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -196.820713654713359
|
||
@@ 8 2 -196.819741990065381
|
||
@@ 8 3 -195.853473049758605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4309 %
|
||
|
||
Double Excitation Contribution : 1.5691 %
|
||
|
||
||T1||/||T2|| : 7.9202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.700219 |
|
||
| 3 6 | 1 1 | 8 | | 0.700219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.027005 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.027005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.198425
|
||
|
||
Printed all double excitations greater than 0.025053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3808 %
|
||
|
||
Double Excitation Contribution : 1.6192 %
|
||
|
||
||T1||/||T2|| : 7.7948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.700323 |
|
||
| 3 6 | 1 1 | 8 | | 0.700323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.027418 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.027418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.198374
|
||
|
||
Printed all double excitations greater than 0.025449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 55.1008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1710 %
|
||
|
||
Double Excitation Contribution : 99.8290 %
|
||
|
||
||T1||/||T2|| : 0.0414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.016952 |
|
||
| 3 6 | 1 1 | 8 | | 0.016952 |
|
||
| 6 3 | 1 1 | 5 | | 0.023723 |
|
||
| 7 2 | 1 1 | 3 | | -0.023712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.695530 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.695549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.008269
|
||
|
||
Printed all double excitations greater than 0.199829
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0232246912 27.8433602052
|
||
2 1.0592115530 28.8226125270
|
||
3 2.0020289551 54.4779790978
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -196.855166991009838
|
||
@@ 8 2 -196.819180129252487
|
||
@@ 8 3 -195.876362727064162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5275 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1164 % / 0.3561 %
|
||
|
||
||T1||/||T2|| : 14.5134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.702998 |
|
||
| 3 6 | 1 1 | 8 | | 0.702998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004288 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004288 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004247 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005855 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.005855 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003272 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003970 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003272 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003970 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004247 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008663 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008663 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.005580 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.005613 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.005580 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.005613 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008091 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006033 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003628 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003734 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004189 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006033 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008091 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003734 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006630 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006630 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003468 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003468 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.007458 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004741 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004451 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005123 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004741 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.007458 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.004886 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.003851 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.003851 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.009503 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.004886 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007327 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005500 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005888 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005430 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007327 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005500 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005888 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005123 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004057 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004057 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003645 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.008678 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005275 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004881 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005570 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002835 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004645 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003104 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005495 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.005835 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005385 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.004413 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004194 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003793 |
|
||
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.002973 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003148 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | (-) 563 | -0.002756 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003342 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003576 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003333 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003709 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003824 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003926 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003043 |
|
||
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002788 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.002974 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003516 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005194 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004132 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003375 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003645 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.008678 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005275 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005570 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002835 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004645 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004881 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.005835 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005385 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004413 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004194 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003104 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005495 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003793 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003342 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003576 |
|
||
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.002973 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003148 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | (-) 943 | 0.002756 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003333 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003824 |
|
||
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002788 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003926 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003709 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003043 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.002974 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.003516 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004132 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003375 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004189 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003628 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.002815 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013508 |
|
||
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002815 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007997 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005430 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.009503 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009646 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003343 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006241 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004451 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005475 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003728 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003130 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007577 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003774 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003343 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003728 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003130 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007577 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003774 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009646 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006241 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007997 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013508 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.005475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.199527
|
||
|
||
|
||
Printed all double excitations greater than 0.002750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1347 % / 0.3943 %
|
||
|
||
||T1||/||T2|| : 13.7122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.703894 |
|
||
| 3 6 | 1 1 | 8 | | 0.703894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004346 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.004346 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | -0.004307 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005913 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005913 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003436 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004195 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003436 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004195 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004307 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008799 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.008799 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.005801 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.005898 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.005801 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.005898 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008354 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006173 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003583 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.003866 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004349 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006173 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008354 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003866 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006906 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006906 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003726 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003726 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | 0.003366 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009616 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.005567 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.005285 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005654 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | -0.003366 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005567 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.009616 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.003790 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.004988 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.003790 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010013 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.004988 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007431 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005852 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005967 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005539 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.007431 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.005852 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.005967 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005654 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004269 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004269 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003630 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.008792 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.005417 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004858 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005626 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | -0.002958 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004858 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.004367 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.006253 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005626 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004739 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004367 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003834 |
|
||
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.002959 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003244 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003027 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003877 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003709 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003877 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.004813 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.004733 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.005862 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.004597 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.005688 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004189 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007397 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006274 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003630 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.008791 |
|
||
| 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | 0.003173 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005417 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005626 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002958 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004858 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004858 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006253 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005626 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004739 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004367 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004367 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | -0.003834 |
|
||
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | 0.002959 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.003244 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | -0.003027 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003709 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003877 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003877 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.004733 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.004189 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.004597 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006274 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004349 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.003583 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | 0.002958 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013811 |
|
||
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002958 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.010212 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005539 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010013 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009385 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003366 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006163 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.005285 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005416 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003771 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003139 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007640 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003790 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.003366 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003771 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | 0.003139 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.007640 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.003790 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.009385 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.006163 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.010212 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.013811 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.005416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
|
||
Printed all single excitations greater than 0.199470
|
||
|
||
|
||
Printed all double excitations greater than 0.002909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 54.4780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0957 % / 99.7581 %
|
||
|
||
||T1||/||T2|| : 0.0383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.008995 |
|
||
| 3 6 | 1 1 | 8 | | 0.009006 |
|
||
| 6 3 | 1 1 | 5 | | -0.025472 |
|
||
| 7 2 | 1 1 | 3 | | -0.025479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.693136 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.693317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.007647
|
||
|
||
|
||
Printed all double excitations greater than 0.199854
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -197.8783916822052618
|
||
Iter. 1: Coupled cluster CC3 energy : -197.8818881277920525
|
||
Iter. 2: Coupled cluster CC3 energy : -197.8817669489020830
|
||
Iter. 3: Coupled cluster CC3 energy : -197.8817956168351770
|
||
Iter. 4: Coupled cluster CC3 energy : -197.8817979930238096
|
||
Iter. 5: Coupled cluster CC3 energy : -197.8817975741590089
|
||
Iter. 6: Coupled cluster CC3 energy : -197.8817975972512500
|
||
Iter. 7: Coupled cluster CC3 energy : -197.8817976023699146
|
||
|
||
CC3 energy converged to within 0.10D-07 is -197.881797602370
|
||
Final 2-norm of the CC vector function: 2.73338229D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -197.5350174189
|
||
|
||
Total RSTAR energy: -197.8783916822
|
||
|
||
Total CC3 energy: -197.8817976024
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1541
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.631509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3597429809 37.0004886789
|
||
2 1.4892504310 40.5245656627
|
||
3 1.6251667045 44.2230356009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.522054621512979
|
||
@@ 1 2 -196.392547171372883
|
||
@@ 1 3 -196.256630897888869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4481 %
|
||
|
||
Double Excitation Contribution : 1.5519 %
|
||
|
||
||T1||/||T2|| : 7.9647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.697485 |
|
||
| 7 7 | 1 1 | 23 | | -0.697485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.027875 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.027875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.198442
|
||
|
||
Printed all double excitations greater than 0.024915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.5246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3337 %
|
||
|
||
Double Excitation Contribution : 3.6663 %
|
||
|
||
||T1||/||T2|| : 5.1259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.280048 |
|
||
| 5 5 | 1 1 | 15 | | 0.451828 |
|
||
| 6 6 | 1 1 | 21 | | 0.569167 |
|
||
| 7 7 | 1 1 | 23 | | 0.569167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.066572 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.066572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.196299
|
||
|
||
Printed all double excitations greater than 0.038295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.2230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8053 %
|
||
|
||
Double Excitation Contribution : 12.1947 %
|
||
|
||
||T1||/||T2|| : 2.6833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.239463 |
|
||
| 3 3 | 1 1 | 13 | | -0.239463 |
|
||
| 5 5 | 1 1 | 15 | | 0.742750 |
|
||
| 6 6 | 1 1 | 21 | | -0.318581 |
|
||
| 7 7 | 1 1 | 23 | | -0.318581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.191959 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.191959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.187409
|
||
|
||
Printed all double excitations greater than 0.069842
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.625167
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.359741 37.000427
|
||
2 1.489252 40.524596
|
||
3 1.625199 44.223917
|
||
|
||
Converged root to diff. -0.000032 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -196.256598516867143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4481 %
|
||
|
||
Double Excitation Contribution : 1.5519 %
|
||
|
||
||T1||/||T2|| : 7.9647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.697485 |
|
||
| 7 7 | 1 1 | 23 | | -0.697485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.027875 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.027875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.198442
|
||
|
||
Printed all double excitations greater than 0.024915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.5246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3358 %
|
||
|
||
Double Excitation Contribution : 3.6642 %
|
||
|
||
||T1||/||T2|| : 5.1275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.280055 |
|
||
| 5 5 | 1 1 | 15 | | 0.451822 |
|
||
| 6 6 | 1 1 | 21 | | 0.569176 |
|
||
| 7 7 | 1 1 | 23 | | 0.569176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.066502 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.066502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.196302
|
||
|
||
Printed all double excitations greater than 0.038284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.2239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8366 %
|
||
|
||
Double Excitation Contribution : 12.1634 %
|
||
|
||
||T1||/||T2|| : 2.6873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.239497 |
|
||
| 3 3 | 1 1 | 13 | | -0.239497 |
|
||
| 5 5 | 1 1 | 15 | | 0.742973 |
|
||
| 6 6 | 1 1 | 21 | | -0.318531 |
|
||
| 7 7 | 1 1 | 23 | | -0.318531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.191593 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.191593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.187442
|
||
|
||
Printed all double excitations greater than 0.069752
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.489252
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.359713 36.999673
|
||
2 1.489323 40.526537
|
||
|
||
Converged root to diff. -0.000071 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -196.392474713847150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4512 %
|
||
|
||
Double Excitation Contribution : 1.5488 %
|
||
|
||
||T1||/||T2|| : 7.9727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.697499 |
|
||
| 7 7 | 1 1 | 23 | | -0.697499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.027839 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.027839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.198445
|
||
|
||
Printed all double excitations greater than 0.024891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.5265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3873 %
|
||
|
||
Double Excitation Contribution : 3.6127 %
|
||
|
||
||T1||/||T2|| : 5.1653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.280517 |
|
||
| 5 5 | 1 1 | 15 | | 0.451825 |
|
||
| 6 6 | 1 1 | 21 | | 0.569257 |
|
||
| 7 7 | 1 1 | 23 | | 0.569257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.065021 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.065021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.196354
|
||
|
||
Printed all double excitations greater than 0.038014
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.359713
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.359690 36.999048
|
||
|
||
Converged root to diff. 0.000023 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -196.522107581632298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4543 %
|
||
|
||
Double Excitation Contribution : 1.5457 %
|
||
|
||
||T1||/||T2|| : 7.9809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.697512 |
|
||
| 7 7 | 1 1 | 23 | | -0.697512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.027807 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.027807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
Printed all double excitations greater than 0.024865
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.520479
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2411583427 33.7736365286
|
||
2 1.3073262698 35.5741574153
|
||
3 1.5250492921 41.4987022261
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.640639259668973
|
||
@@ 1 2 -196.574471332571250
|
||
@@ 1 3 -196.356748310283706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1357 % / 0.1998 %
|
||
|
||
||T1||/||T2|| : 17.2364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.666908 |
|
||
| 7 7 | 1 1 | 23 | | 0.666908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
|
||
Printed all single excitations greater than 0.199664
|
||
|
||
|
||
Printed all double excitations greater than 0.011584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5438 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1114 % / 0.3448 %
|
||
|
||
||T1||/||T2|| : 14.7721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.694427 |
|
||
| 7 7 | 1 1 | 23 | | 0.694427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199543
|
||
|
||
|
||
Printed all double excitations greater than 0.013508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2109 % / 0.7128 %
|
||
|
||
||T1||/||T2|| : 10.3567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.503119 |
|
||
| 5 5 | 1 1 | 15 | | 0.818538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.021707 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.021707 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.021054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019222
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.525049
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.241161 33.773703
|
||
2 1.307328 35.574213
|
||
3 1.525057 41.498918
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -196.356740394512883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1357 % / 0.1998 %
|
||
|
||
||T1||/||T2|| : 17.2364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.666908 |
|
||
| 7 7 | 1 1 | 23 | | 0.666908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
|
||
Printed all single excitations greater than 0.199664
|
||
|
||
|
||
Printed all double excitations greater than 0.011584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5438 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1114 % / 0.3448 %
|
||
|
||
||T1||/||T2|| : 14.7721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.694427 |
|
||
| 7 7 | 1 1 | 23 | | 0.694427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199543
|
||
|
||
|
||
Printed all double excitations greater than 0.013508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2109 % / 0.7128 %
|
||
|
||
||T1||/||T2|| : 10.3567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.503119 |
|
||
| 5 5 | 1 1 | 15 | | 0.818539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.021707 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.021707 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.021054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019222
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.307328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.241086 33.771659
|
||
2 1.307283 35.572993
|
||
|
||
Converged root to diff. 0.000045 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -196.574514135942991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 0.1993 %
|
||
|
||
||T1||/||T2|| : 17.2562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.666914 |
|
||
| 7 7 | 1 1 | 23 | | 0.666914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
|
||
Printed all single excitations greater than 0.199665
|
||
|
||
|
||
Printed all double excitations greater than 0.011571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5449 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1111 % / 0.3440 %
|
||
|
||
||T1||/||T2|| : 14.7889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.694437 |
|
||
| 7 7 | 1 1 | 23 | | 0.694437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199544
|
||
|
||
|
||
Printed all double excitations greater than 0.013493
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.241086
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.241054 33.770797
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -196.640743596950813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 0.1993 %
|
||
|
||
||T1||/||T2|| : 17.2562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.666914 |
|
||
| 7 7 | 1 1 | 23 | | 0.666914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
|
||
Printed all single excitations greater than 0.199665
|
||
|
||
|
||
Printed all double excitations greater than 0.011571
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.707319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7940052646 21.6059823196
|
||
2 1.5736405031 42.8209363391
|
||
3 1.7085092848 46.4909025749
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.087792337775255
|
||
@@ 2 2 -196.308157099235615
|
||
@@ 2 3 -196.173288317572172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6060 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 | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.983739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.035778 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.061915 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.050657 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035757 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.062665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.197279
|
||
|
||
Printed all double excitations greater than 0.032881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.8209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4834 %
|
||
|
||
Double Excitation Contribution : 2.5166 %
|
||
|
||
||T1||/||T2|| : 6.2238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.966576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.055076 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.036319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.197467
|
||
|
||
Printed all double excitations greater than 0.031728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.4909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6376 %
|
||
|
||
Double Excitation Contribution : 2.3624 %
|
||
|
||
||T1||/||T2|| : 6.4289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.967748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.033989 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.043122 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.031595 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.032739 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.052254 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.033442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.197624
|
||
|
||
Printed all double excitations greater than 0.030740
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.708509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.794008 21.606057
|
||
2 1.573640 42.820922
|
||
3 1.708510 46.490918
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -196.173287757638576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6061 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 | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.983739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.035778 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.061915 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.050657 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035757 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.062665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.197279
|
||
|
||
Printed all double excitations greater than 0.032881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.8209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4834 %
|
||
|
||
Double Excitation Contribution : 2.5166 %
|
||
|
||
||T1||/||T2|| : 6.2238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.966576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.055076 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.036319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.197467
|
||
|
||
Printed all double excitations greater than 0.031728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.4909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6376 %
|
||
|
||
Double Excitation Contribution : 2.3624 %
|
||
|
||
||T1||/||T2|| : 6.4289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.967748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.033989 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.043122 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.031595 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.032739 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.052254 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.033442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.197624
|
||
|
||
Printed all double excitations greater than 0.030740
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.573640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.793739 21.598727
|
||
2 1.573711 42.822861
|
||
|
||
Converged root to diff. -0.000071 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -196.308086380713036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3080 %
|
||
|
||
Double Excitation Contribution : 2.6920 %
|
||
|
||
||T1||/||T2|| : 6.0122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.983798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.035667 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.061738 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.050479 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035684 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.062469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.197290
|
||
|
||
Printed all double excitations greater than 0.032815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.8229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4923 %
|
||
|
||
Double Excitation Contribution : 2.5077 %
|
||
|
||
||T1||/||T2|| : 6.2352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.966618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.054777 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.036110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.197476
|
||
|
||
Printed all double excitations greater than 0.031671
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.793739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.792522 21.565619
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.792522
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.792520 21.565571
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -197.089277437536907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3592 %
|
||
|
||
Double Excitation Contribution : 2.6408 %
|
||
|
||
||T1||/||T2|| : 6.0719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.984076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.035146 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.060898 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.049636 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035339 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.061548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.197342
|
||
|
||
Printed all double excitations greater than 0.032501
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.671550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7530943952 20.4927409355
|
||
2 1.5083895519 41.0453676348
|
||
3 1.6728432153 45.5203794541
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.128703207119969
|
||
@@ 2 2 -196.373408050477735
|
||
@@ 2 3 -196.208954387088511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1987 % / 0.5826 %
|
||
|
||
||T1||/||T2|| : 11.2692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.989666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.031973 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.022368 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199217
|
||
|
||
|
||
Printed all double excitations greater than 0.017678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1765 % / 0.5990 %
|
||
|
||
||T1||/||T2|| : 11.3113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.979097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.020791 |
|
||
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.021026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199223
|
||
|
||
|
||
Printed all double excitations greater than 0.017613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.5204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 0.5196 %
|
||
|
||
||T1||/||T2|| : 12.3156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.966200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.017094 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.022195 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.016455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.199344
|
||
|
||
|
||
Printed all double excitations greater than 0.016186
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.672843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.753098 20.492840
|
||
2 1.508389 41.045362
|
||
3 1.672844 45.520403
|
||
|
||
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 -196.208953503671211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1987 % / 0.5826 %
|
||
|
||
||T1||/||T2|| : 11.2692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.989666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.031973 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.022368 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199217
|
||
|
||
|
||
Printed all double excitations greater than 0.017678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1765 % / 0.5990 %
|
||
|
||
||T1||/||T2|| : 11.3113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.979097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.020791 |
|
||
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.021026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199223
|
||
|
||
|
||
Printed all double excitations greater than 0.017613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.5204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 0.5196 %
|
||
|
||
||T1||/||T2|| : 12.3156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.966200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.017094 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.022195 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.016455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.199344
|
||
|
||
|
||
Printed all double excitations greater than 0.016186
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.508389
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.752771 20.483934
|
||
2 1.508477 41.047756
|
||
|
||
Converged root to diff. -0.000088 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -196.373320286298735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1977 % / 0.5800 %
|
||
|
||
||T1||/||T2|| : 11.2954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.989694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.031867 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.022264 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.024949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199221
|
||
|
||
|
||
Printed all double excitations greater than 0.017637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1759 % / 0.5969 %
|
||
|
||
||T1||/||T2|| : 11.3310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.979128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.020667 |
|
||
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.021001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199226
|
||
|
||
|
||
Printed all double excitations greater than 0.017582
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.752771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.751597 20.451995
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.751597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.751595 20.451938
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -197.130202703923146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1943 % / 0.5698 %
|
||
|
||
||T1||/||T2|| : 11.3967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.989799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.031443 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.021877 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.024574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199235
|
||
|
||
|
||
Printed all double excitations greater than 0.017482
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.707319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7940052646 21.6059823196
|
||
2 1.5736405031 42.8209363391
|
||
3 1.7085092848 46.4909025749
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.087792337775284
|
||
@@ 3 2 -196.308157099235615
|
||
@@ 3 3 -196.173288317572201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6060 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 | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.983739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035757 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.062665 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.050657 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.061915 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.035778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.197279
|
||
|
||
Printed all double excitations greater than 0.032881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.8209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4834 %
|
||
|
||
Double Excitation Contribution : 2.5166 %
|
||
|
||
||T1||/||T2|| : 6.2238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.966576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.036319 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.055076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.197467
|
||
|
||
Printed all double excitations greater than 0.031728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.4909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6376 %
|
||
|
||
Double Excitation Contribution : 2.3624 %
|
||
|
||
||T1||/||T2|| : 6.4289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.967748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.033989 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.043122 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.031595 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033442 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.052254 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.032739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.197624
|
||
|
||
Printed all double excitations greater than 0.030740
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.708509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.794008 21.606057
|
||
2 1.573640 42.820922
|
||
3 1.708510 46.490918
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -196.173287757638576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6061 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 | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.983739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035757 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.062665 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.050657 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.061915 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.035778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.197279
|
||
|
||
Printed all double excitations greater than 0.032881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.8209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4834 %
|
||
|
||
Double Excitation Contribution : 2.5166 %
|
||
|
||
||T1||/||T2|| : 6.2238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.966576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.036319 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.055076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.197467
|
||
|
||
Printed all double excitations greater than 0.031728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.4909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6376 %
|
||
|
||
Double Excitation Contribution : 2.3624 %
|
||
|
||
||T1||/||T2|| : 6.4289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.967748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.033989 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.043122 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.031595 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033442 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.052254 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.032739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.197624
|
||
|
||
Printed all double excitations greater than 0.030740
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.573640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.793739 21.598727
|
||
2 1.573711 42.822861
|
||
|
||
Converged root to diff. -0.000071 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -196.308086380713036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3080 %
|
||
|
||
Double Excitation Contribution : 2.6920 %
|
||
|
||
||T1||/||T2|| : 6.0122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.983798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035684 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.062469 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.050479 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.061738 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.035667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.197290
|
||
|
||
Printed all double excitations greater than 0.032815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.8229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4923 %
|
||
|
||
Double Excitation Contribution : 2.5077 %
|
||
|
||
||T1||/||T2|| : 6.2352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.966618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.036110 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.054777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.197476
|
||
|
||
Printed all double excitations greater than 0.031671
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.793739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.792522 21.565619
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.792522
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.792520 21.565571
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -197.089277437536907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3592 %
|
||
|
||
Double Excitation Contribution : 2.6408 %
|
||
|
||
||T1||/||T2|| : 6.0719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.984076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035339 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.061548 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.049636 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.060898 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.035146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.197342
|
||
|
||
Printed all double excitations greater than 0.032501
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.671550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7530943952 20.4927409355
|
||
2 1.5083895519 41.0453676348
|
||
3 1.6728432153 45.5203794541
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.128703207119969
|
||
@@ 3 2 -196.373408050477735
|
||
@@ 3 3 -196.208954387088511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1987 % / 0.5826 %
|
||
|
||
||T1||/||T2|| : 11.2692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.989666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025046 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.031973 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.022368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199217
|
||
|
||
|
||
Printed all double excitations greater than 0.017678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1765 % / 0.5990 %
|
||
|
||
||T1||/||T2|| : 11.3113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.979097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.020791 |
|
||
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.021026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199223
|
||
|
||
|
||
Printed all double excitations greater than 0.017613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.5204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 0.5196 %
|
||
|
||
||T1||/||T2|| : 12.3156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.966200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.017094 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016455 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.022195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.199344
|
||
|
||
|
||
Printed all double excitations greater than 0.016186
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.672843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.753098 20.492840
|
||
2 1.508389 41.045362
|
||
3 1.672844 45.520403
|
||
|
||
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 -196.208953503671211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1987 % / 0.5826 %
|
||
|
||
||T1||/||T2|| : 11.2692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.989666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025046 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.031973 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.022368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199217
|
||
|
||
|
||
Printed all double excitations greater than 0.017678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1765 % / 0.5990 %
|
||
|
||
||T1||/||T2|| : 11.3113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.979097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.020791 |
|
||
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.021026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199223
|
||
|
||
|
||
Printed all double excitations greater than 0.017613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.5204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 0.5196 %
|
||
|
||
||T1||/||T2|| : 12.3156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.966200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.017094 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016455 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.022195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.199344
|
||
|
||
|
||
Printed all double excitations greater than 0.016186
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.508389
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.752771 20.483934
|
||
2 1.508477 41.047756
|
||
|
||
Converged root to diff. -0.000088 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -196.373320286298735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1977 % / 0.5800 %
|
||
|
||
||T1||/||T2|| : 11.2954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.989694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.024949 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.031867 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.022264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199221
|
||
|
||
|
||
Printed all double excitations greater than 0.017637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1759 % / 0.5969 %
|
||
|
||
||T1||/||T2|| : 11.3310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.979128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.020667 |
|
||
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.021001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199226
|
||
|
||
|
||
Printed all double excitations greater than 0.017582
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.752771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.751597 20.451995
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.751597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.751595 20.451938
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -197.130202703923175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1943 % / 0.5698 %
|
||
|
||
||T1||/||T2|| : 11.3967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.989799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.024574 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.031443 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.021877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199235
|
||
|
||
|
||
Printed all double excitations greater than 0.017482
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.833304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3478888747 36.6779220423
|
||
2 1.3597894868 37.0017541705
|
||
3 1.6746410861 45.5693020071
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.533908727653085
|
||
@@ 4 2 -196.522008115549369
|
||
@@ 4 3 -196.207156516290667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4005 %
|
||
|
||
Double Excitation Contribution : 1.5995 %
|
||
|
||
||T1||/||T2|| : 7.8433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.695375 |
|
||
| 7 6 | 1 1 | 8 | | -0.695375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010895 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006178 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005636 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005495 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009913 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005351 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009913 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005443 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005443 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006897 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006897 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010895 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005351 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009913 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009913 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.012226 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011703 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011703 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006178 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005636 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005495 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005443 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005443 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006897 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006897 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011703 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.012226 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011703 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007329 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007329 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.008139 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007329 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007329 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.008139 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.008139 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.008139 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006207 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.005634 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.005634 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006213 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006207 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006213 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007714 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024199 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.015898 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024199 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006207 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.011837 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014364 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.008421 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.005666 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007714 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012296 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005634 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007714 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006207 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008421 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005666 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012296 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005634 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007714 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024199 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.011837 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015898 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024199 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014364 |
|
||
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.005101 |
|
||
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.005101 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007866 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006452 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.006452 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.006512 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007628 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.007628 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007866 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005445 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.006452 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.007628 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.006512 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006452 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007628 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005445 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008340 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008340 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008340 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008340 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013313 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.008285 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.014699 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011828 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.016891 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011376 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008094 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014331 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.017078 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014142 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.017078 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014331 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.008285 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.014142 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011376 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008094 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014331 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.014699 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011828 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.016891 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013313 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014331 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.005755 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008597 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008213 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.007231 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.011339 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.005834 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.006514 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006597 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005755 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.013937 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008597 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.007231 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009279 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.006514 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.013937 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006597 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.007231 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.011339 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.005834 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.007231 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008213 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
Printed all double excitations greater than 0.005059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1839 %
|
||
|
||
Double Excitation Contribution : 1.8161 %
|
||
|
||
||T1||/||T2|| : 7.3527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.696544 |
|
||
| 7 6 | 1 1 | 8 | | 0.696544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.031385 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.031385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.198176
|
||
|
||
Printed all double excitations greater than 0.026953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.5693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0563 %
|
||
|
||
Double Excitation Contribution : 99.9437 %
|
||
|
||
||T1||/||T2|| : 0.0237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.006781 |
|
||
| 3 2 | 1 1 | 3 | | -0.006781 |
|
||
| 6 7 | 1 1 | 10 | | 0.015140 |
|
||
| 7 6 | 1 1 | 8 | | 0.015140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.953331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.004746
|
||
|
||
Printed all double excitations greater than 0.199944
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.674641
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.347849 36.676848
|
||
2 1.359752 37.000741
|
||
3 1.682374 45.779729
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.682374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.347852 36.676919
|
||
2 1.359755 37.000808
|
||
3 1.682014 45.769921
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.682014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.347852 36.676916
|
||
2 1.359755 37.000805
|
||
3 1.682031 45.770380
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -196.199767035782116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4035 %
|
||
|
||
Double Excitation Contribution : 1.5965 %
|
||
|
||
||T1||/||T2|| : 7.8510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.695392 |
|
||
| 7 6 | 1 1 | 8 | | -0.695392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010892 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006161 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005632 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005494 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009911 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005343 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009911 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005440 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005440 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006896 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006896 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010892 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005343 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009911 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009911 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.012206 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011701 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011701 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006161 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005632 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005494 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005440 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005440 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006896 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006896 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011701 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.012206 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011701 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007325 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007325 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.008138 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007325 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007325 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.008138 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.008138 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.008138 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006205 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.005632 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.005632 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006223 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006205 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006223 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007711 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024162 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.015883 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024162 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006205 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.011824 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014341 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.008416 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.005667 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007711 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012282 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005632 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007711 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006205 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008416 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005667 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012282 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005632 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007711 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024162 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.011824 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015883 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024162 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014341 |
|
||
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.005102 |
|
||
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.005102 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007863 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006450 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.006450 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.006507 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007625 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.007625 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007863 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005444 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.006450 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.007625 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.006507 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006450 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007625 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005444 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008334 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008334 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008334 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008334 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013301 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.008278 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.014677 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011824 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.016881 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011372 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008094 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014317 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.017056 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014138 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.017056 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014317 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.008278 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.014138 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011372 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008094 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014317 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.014677 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011824 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.016881 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013301 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014317 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.005740 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008593 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008180 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.007175 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.011333 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.005802 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.006501 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006576 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005740 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.013920 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008593 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.007175 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009275 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.006501 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.013920 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006576 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.007175 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.011333 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.005802 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.007175 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008180 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.198397
|
||
|
||
Printed all double excitations greater than 0.005054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1894 %
|
||
|
||
Double Excitation Contribution : 1.8106 %
|
||
|
||
||T1||/||T2|| : 7.3642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.696567 |
|
||
| 7 6 | 1 1 | 8 | | 0.696567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.031346 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.031346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.198181
|
||
|
||
Printed all double excitations greater than 0.026911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.7704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0573 %
|
||
|
||
Double Excitation Contribution : 99.9427 %
|
||
|
||
||T1||/||T2|| : 0.0239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.006975 |
|
||
| 3 2 | 1 1 | 3 | | -0.006975 |
|
||
| 6 7 | 1 1 | 10 | | 0.015211 |
|
||
| 7 6 | 1 1 | 8 | | 0.015211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.952557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.004788
|
||
|
||
Printed all double excitations greater than 0.199943
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.359755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.347783 36.675036
|
||
2 1.359690 36.999053
|
||
|
||
Converged root to diff. 0.000064 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -196.522107400107672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4091 %
|
||
|
||
Double Excitation Contribution : 1.5909 %
|
||
|
||
||T1||/||T2|| : 7.8650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.695420 |
|
||
| 7 6 | 1 1 | 8 | | -0.695420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010887 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006140 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005625 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005492 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009906 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005329 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009906 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005435 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005435 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006894 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006894 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010887 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005329 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009906 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009906 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.012171 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011696 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011696 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006140 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005625 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005492 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005435 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005435 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006894 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006894 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011696 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.012171 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011696 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007317 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007317 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.008135 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007317 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007317 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.008135 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.008135 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.008135 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006201 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.005627 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.005627 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006239 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006201 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006239 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007707 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024098 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.015858 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024098 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006201 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.011804 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014300 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.008406 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.005669 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007707 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012256 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005627 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007707 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006201 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008406 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005669 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012256 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005627 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007707 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024098 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.011804 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015858 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024098 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014300 |
|
||
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.005102 |
|
||
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.005102 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007858 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006447 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.006447 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.006496 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007619 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.007619 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007858 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005441 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.006447 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.007619 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.006496 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006447 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007619 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005441 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008324 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008324 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008324 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008324 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013279 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.008265 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.014637 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011815 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.016860 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011363 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008092 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014293 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.017015 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014129 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.017015 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014293 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.008265 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.014129 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011363 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008092 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014293 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.014637 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011815 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.016860 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013279 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014293 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.005712 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008585 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008120 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.007061 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.011324 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.005742 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.006482 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006536 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005712 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.013887 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008585 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.007061 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009268 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.006482 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.013887 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006536 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.007061 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.011324 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.005742 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.007061 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008120 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.198403
|
||
|
||
Printed all double excitations greater than 0.005045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1995 %
|
||
|
||
Double Excitation Contribution : 1.8005 %
|
||
|
||
||T1||/||T2|| : 7.3852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.696609 |
|
||
| 7 6 | 1 1 | 8 | | 0.696609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.031270 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.031270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.198191
|
||
|
||
Printed all double excitations greater than 0.026836
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.347783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.347779 36.674944
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -196.534018179627736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4091 %
|
||
|
||
Double Excitation Contribution : 1.5909 %
|
||
|
||
||T1||/||T2|| : 7.8650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.695420 |
|
||
| 7 6 | 1 1 | 8 | | -0.695420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010887 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006140 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005625 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005492 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009906 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005329 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009906 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005435 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005435 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006894 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006894 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010887 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005329 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009906 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009906 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.012171 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011696 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011696 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006140 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005625 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005492 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005435 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005435 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006894 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006894 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011696 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.012171 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011696 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007317 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007317 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.008135 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007317 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007317 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.008135 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.008135 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.008135 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006201 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.005627 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.005627 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006239 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006201 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006239 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007707 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024098 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.015858 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024098 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006201 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.011804 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014300 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.008406 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.005669 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007707 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012256 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005627 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007707 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006201 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008406 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005669 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012256 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005627 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007707 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024098 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.011804 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015858 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024098 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014300 |
|
||
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.005102 |
|
||
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.005102 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007858 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006447 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.006447 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.006496 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007619 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.007619 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007858 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005441 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.006447 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.007619 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.006496 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006447 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007619 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005441 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008324 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008324 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008324 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008324 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013279 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.008265 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.014637 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011815 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.016860 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011363 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008092 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014293 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.017015 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014129 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.017015 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014293 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.008265 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.014129 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011363 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008092 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014293 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.014637 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011815 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.016860 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013279 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014293 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.005712 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008585 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008120 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.007061 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.011324 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.005742 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.006482 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006536 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.005712 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.013887 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008585 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.007061 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009268 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.006482 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.013887 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006536 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.007061 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.011324 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.005742 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.007061 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008120 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.198403
|
||
|
||
Printed all double excitations greater than 0.005045
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.811650
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3074002125 35.5761694982
|
||
2 1.3478159651 36.6759380695
|
||
3 1.6223206166 44.1455896095
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.574397389881852
|
||
@@ 4 2 -196.533981637311996
|
||
@@ 4 3 -196.259476985788837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5422 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1118 % / 0.3460 %
|
||
|
||
||T1||/||T2|| : 14.7459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.694414 |
|
||
| 7 6 | 1 1 | 8 | | 0.694414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005295 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002886 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.002961 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003012 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006113 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002753 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002862 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004960 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002719 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005210 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002847 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004603 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002736 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003068 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003503 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005295 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002719 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005210 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002847 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004603 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002862 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004960 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005482 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004810 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003893 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005797 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002886 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002961 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003012 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006113 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002753 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002736 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003503 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003068 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005797 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005482 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004810 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003893 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003627 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003627 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004051 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003819 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004051 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005120 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.002766 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005052 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.002766 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005120 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005052 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012335 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007876 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006176 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007321 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003087 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008688 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005330 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007414 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002732 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004354 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003654 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002941 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003040 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006357 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002806 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003836 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003087 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002732 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004354 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003654 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002941 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003040 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006357 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002806 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003836 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007321 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008688 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005330 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007876 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012335 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006176 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007414 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003843 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003188 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003815 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003843 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002765 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003188 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003815 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002765 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004110 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003399 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004110 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006600 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.004053 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006476 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005612 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008349 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008244 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003302 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005452 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003966 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004641 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009193 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007195 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.009193 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007079 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004053 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007195 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003302 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005452 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003966 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007079 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006476 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005612 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008349 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008244 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006600 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004641 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003945 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003366 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003667 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003532 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005236 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005263 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.003528 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003789 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006016 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003945 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003706 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.003528 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006016 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003789 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003667 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005236 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005263 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003366 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003706 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199542
|
||
|
||
|
||
Printed all double excitations greater than 0.002706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1274 % / 0.4402 %
|
||
|
||
||T1||/||T2|| : 13.2359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.699042 |
|
||
| 7 6 | 1 1 | 8 | | 0.699042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.016028 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.016028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199432
|
||
|
||
|
||
Printed all double excitations greater than 0.015067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.1456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3142 % / 99.3988 %
|
||
|
||
||T1||/||T2|| : 0.0536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.012722 |
|
||
| 3 2 | 1 1 | 3 | | -0.012722 |
|
||
| 6 7 | 1 1 | 10 | | -0.035319 |
|
||
| 7 6 | 1 1 | 8 | | 0.035319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.952768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
|
||
Printed all single excitations greater than 0.010713
|
||
|
||
|
||
Printed all double excitations greater than 0.199713
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.622321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.307354 35.574916
|
||
2 1.347766 36.674567
|
||
3 1.631885 44.405836
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.631885
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.307359 35.575037
|
||
2 1.347770 36.674699
|
||
3 1.631426 44.393370
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.631426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.307358 35.575031
|
||
2 1.347770 36.674693
|
||
3 1.631448 44.393968
|
||
|
||
Converged root to diff. -0.000022 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -196.250349235455246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1115 % / 0.3453 %
|
||
|
||
||T1||/||T2|| : 14.7625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.694424 |
|
||
| 7 6 | 1 1 | 8 | | 0.694424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005292 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002885 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.002958 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003011 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006102 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002752 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002860 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004958 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002715 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005202 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002845 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004600 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002735 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003066 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003501 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005292 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002715 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005202 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002845 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004600 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002860 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004958 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005470 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004805 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003892 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005795 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002885 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002958 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003011 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006102 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002752 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002735 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003501 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003066 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005795 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005470 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004805 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003892 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003625 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003625 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004050 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003816 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004050 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005110 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.002753 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005045 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.002753 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005110 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005045 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012317 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007869 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006172 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007312 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003086 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008666 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005323 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007403 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002731 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004351 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003649 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002942 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003036 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006351 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002805 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003835 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003086 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002731 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004351 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003649 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002942 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003036 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006351 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002805 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003835 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007312 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008666 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005323 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007869 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012317 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006172 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007403 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003841 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003187 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003814 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003841 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002764 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003187 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003814 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002764 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004107 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003397 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004107 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006593 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.004048 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006464 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005606 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008341 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008237 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003298 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005447 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003965 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004633 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009179 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007189 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.009179 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007071 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004048 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007189 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003298 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005447 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003965 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007071 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006464 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005606 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008341 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008237 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006593 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004633 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003941 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003351 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003653 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003530 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005232 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005247 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.003523 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003779 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006006 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003941 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003703 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.003523 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006006 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003779 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003653 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005232 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005247 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003351 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003703 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199543
|
||
|
||
|
||
Printed all double excitations greater than 0.002703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1270 % / 0.4384 %
|
||
|
||
||T1||/||T2|| : 13.2616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.699055 |
|
||
| 7 6 | 1 1 | 8 | | 0.699055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.016010 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.016010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.015038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.3940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3184 % / 99.3911 %
|
||
|
||
||T1||/||T2|| : 0.0540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.012996 |
|
||
| 3 2 | 1 1 | 3 | | -0.012996 |
|
||
| 6 7 | 1 1 | 10 | | -0.035463 |
|
||
| 7 6 | 1 1 | 8 | | 0.035463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.951809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
|
||
Printed all single excitations greater than 0.010780
|
||
|
||
|
||
Printed all double excitations greater than 0.199709
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.347770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.307288 35.573128
|
||
2 1.347697 36.672704
|
||
|
||
Converged root to diff. 0.000073 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -196.534100470836762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1112 % / 0.3441 %
|
||
|
||
||T1||/||T2|| : 14.7867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.694435 |
|
||
| 7 6 | 1 1 | 8 | | 0.694435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005290 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002882 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.002959 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003009 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006089 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002751 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002860 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004956 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002709 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005194 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002844 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004598 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002732 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003065 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003500 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005290 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002709 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005194 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002844 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004598 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002860 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004956 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005446 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004796 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003891 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005793 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002882 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002959 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003009 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006089 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002751 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002732 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003500 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003065 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005793 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005446 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004796 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003891 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003621 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003621 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004049 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003816 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004049 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005092 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.002733 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005043 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.002733 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005092 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005043 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012280 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007857 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006171 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007291 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003084 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008632 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005315 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007383 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002729 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004346 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003640 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002942 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003030 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006340 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002803 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003833 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003084 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002729 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004346 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003640 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002942 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003030 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006340 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002803 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003833 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007291 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008632 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005315 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007857 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012280 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006171 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007383 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003840 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003186 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003812 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003840 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002763 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003186 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003812 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002763 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004102 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003394 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004102 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006585 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.004044 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006445 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005604 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008333 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008231 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003297 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005445 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003965 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004626 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009155 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007187 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.009155 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007063 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004044 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007187 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003297 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005445 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003965 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007063 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006445 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005604 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008333 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008231 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006585 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004626 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003940 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003326 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003601 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003531 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005230 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005219 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.003509 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003763 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005995 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003940 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003704 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.003509 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005995 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003763 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003601 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005230 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005219 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003326 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003704 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199544
|
||
|
||
|
||
Printed all double excitations greater than 0.002699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4377 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1266 % / 0.4357 %
|
||
|
||
||T1||/||T2|| : 13.2980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.699071 |
|
||
| 7 6 | 1 1 | 8 | | 0.699071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.015961 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.015961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199437
|
||
|
||
|
||
Printed all double excitations greater than 0.014998
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.307288
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.307272 35.572680
|
||
|
||
Converged root to diff. 0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -196.574525625713761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1112 % / 0.3441 %
|
||
|
||
||T1||/||T2|| : 14.7867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.694435 |
|
||
| 7 6 | 1 1 | 8 | | 0.694435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005290 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002882 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.002959 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003009 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006089 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002751 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002860 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004956 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002709 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005194 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002844 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004598 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002732 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003065 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003500 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005290 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002709 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005194 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002844 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004598 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002860 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004956 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005446 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004796 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003891 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005793 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002882 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002959 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003009 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006089 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002751 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002732 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003500 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003065 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005793 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005446 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004796 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003891 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003621 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003621 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004049 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003816 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004049 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005092 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.002733 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005043 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.002733 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005092 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005043 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012280 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007857 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006171 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007291 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003084 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008632 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005315 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007383 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002729 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004346 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003640 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002942 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003030 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006340 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002803 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003833 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003084 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002729 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004346 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003640 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002942 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003030 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006340 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002803 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003833 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007291 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008632 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005315 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007857 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012280 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006171 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007383 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003840 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003186 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003812 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003840 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002763 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003186 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003812 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002763 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004102 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003394 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004102 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006585 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.004044 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006445 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005604 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.008333 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.008231 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003297 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005445 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003965 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004626 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009155 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007187 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.009155 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007063 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004044 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007187 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003297 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005445 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003965 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007063 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006445 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005604 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.008333 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.008231 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006585 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004626 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003940 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003326 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003601 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003531 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005230 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005219 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.003509 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003763 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005995 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003940 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003704 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.003509 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005995 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003763 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003601 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005230 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005219 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003326 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003704 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199544
|
||
|
||
|
||
Printed all double excitations greater than 0.002699
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.413171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0597493286 28.8372461460
|
||
2 1.1499041044 31.2904823888
|
||
3 1.4194961790 38.6264559121
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -196.822048273798146
|
||
@@ 5 2 -196.731893497994150
|
||
@@ 5 3 -196.462301423341472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2806 %
|
||
|
||
Double Excitation Contribution : 1.7194 %
|
||
|
||
||T1||/||T2|| : 7.5604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.699901 |
|
||
| 3 7 | 1 1 | 24 | | -0.699901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038950 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.038950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.198273
|
||
|
||
Printed all double excitations greater than 0.026225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0975 %
|
||
|
||
Double Excitation Contribution : 1.9025 %
|
||
|
||
||T1||/||T2|| : 7.1807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.693295 |
|
||
| 3 7 | 1 1 | 24 | | 0.693295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.039432 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.039432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.198088
|
||
|
||
Printed all double excitations greater than 0.027586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.6265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9839 %
|
||
|
||
Double Excitation Contribution : 3.0161 %
|
||
|
||
||T1||/||T2|| : 5.6706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.972825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.052916 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.058244 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.047240 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.047240 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.044846 |
|
||
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | -0.034902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196961
|
||
|
||
Printed all double excitations greater than 0.034734
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.419496
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.059752 28.837311
|
||
2 1.149906 31.290526
|
||
3 1.419509 38.626805
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -196.462288604188956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2806 %
|
||
|
||
Double Excitation Contribution : 1.7194 %
|
||
|
||
||T1||/||T2|| : 7.5604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.699901 |
|
||
| 3 7 | 1 1 | 24 | | -0.699901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038950 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.038950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.198273
|
||
|
||
Printed all double excitations greater than 0.026225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0975 %
|
||
|
||
Double Excitation Contribution : 1.9025 %
|
||
|
||
||T1||/||T2|| : 7.1807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.693295 |
|
||
| 3 7 | 1 1 | 24 | | 0.693295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.039432 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.039432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.198088
|
||
|
||
Printed all double excitations greater than 0.027586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.6268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9839 %
|
||
|
||
Double Excitation Contribution : 3.0161 %
|
||
|
||
||T1||/||T2|| : 5.6706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.972824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.052916 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.058244 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.047240 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.047240 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.044846 |
|
||
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | -0.034902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196961
|
||
|
||
Printed all double excitations greater than 0.034734
|
||
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= 1.149906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.059682 28.835401
|
||
2 1.149870 31.289555
|
||
|
||
Converged root to diff. 0.000036 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -196.731927589663599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2859 %
|
||
|
||
Double Excitation Contribution : 1.7141 %
|
||
|
||
||T1||/||T2|| : 7.5724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.699922 |
|
||
| 3 7 | 1 1 | 24 | | -0.699922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038884 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.038884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.198279
|
||
|
||
Printed all double excitations greater than 0.026184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1033 %
|
||
|
||
Double Excitation Contribution : 1.8967 %
|
||
|
||
||T1||/||T2|| : 7.1919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.693307 |
|
||
| 3 7 | 1 1 | 24 | | 0.693307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.039352 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.039352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.198094
|
||
|
||
Printed all double excitations greater than 0.027544
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.059682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.059663 28.834887
|
||
|
||
Converged root to diff. 0.000019 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -196.822134962888072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2875 %
|
||
|
||
Double Excitation Contribution : 1.7125 %
|
||
|
||
||T1||/||T2|| : 7.5759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.699928 |
|
||
| 3 7 | 1 1 | 24 | | -0.699928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038868 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.038868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.198280
|
||
|
||
Printed all double excitations greater than 0.026172
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.357528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9760065418 26.5584890008
|
||
2 1.0243807796 27.8748189711
|
||
3 1.3634565278 37.1015394306
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -196.905791060554634
|
||
@@ 5 2 -196.857416822764776
|
||
@@ 5 3 -196.518341074606298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5680 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1214 % / 0.3106 %
|
||
|
||
||T1||/||T2|| : 15.1808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.697183 |
|
||
| 3 7 | 1 1 | 24 | | 0.697183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016123 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199567
|
||
|
||
|
||
Printed all double excitations greater than 0.013146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4967 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1249 % / 0.3783 %
|
||
|
||
||T1||/||T2|| : 14.0608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.702793 |
|
||
| 3 7 | 1 1 | 24 | | 0.702793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016824 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199496
|
||
|
||
|
||
Printed all double excitations greater than 0.014188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.1015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2652 % / 0.5962 %
|
||
|
||
||T1||/||T2|| : 10.7282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.970931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.020748 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.021923 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.023868 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.021923 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.023868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.199137
|
||
|
||
|
||
Printed all double excitations greater than 0.018562
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.363457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.976010 26.558586
|
||
2 1.024384 27.874907
|
||
3 1.363470 37.101899
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -196.518327858670915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5680 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1214 % / 0.3106 %
|
||
|
||
||T1||/||T2|| : 15.1808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.697183 |
|
||
| 3 7 | 1 1 | 24 | | 0.697183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016123 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199567
|
||
|
||
|
||
Printed all double excitations greater than 0.013146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4967 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1249 % / 0.3783 %
|
||
|
||
||T1||/||T2|| : 14.0608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.702793 |
|
||
| 3 7 | 1 1 | 24 | | 0.702793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016824 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199496
|
||
|
||
|
||
Printed all double excitations greater than 0.014188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.1019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2652 % / 0.5962 %
|
||
|
||
||T1||/||T2|| : 10.7282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.970931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.020748 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.021923 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.023868 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.021923 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.023868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.199137
|
||
|
||
|
||
Printed all double excitations greater than 0.018562
|
||
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= 1.024384
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.975889 26.555293
|
||
2 1.024291 27.872368
|
||
|
||
Converged root to diff. 0.000093 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -196.857506879163253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1210 % / 0.3095 %
|
||
|
||
||T1||/||T2|| : 15.2074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.697194 |
|
||
| 3 7 | 1 1 | 24 | | 0.697194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016081 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199569
|
||
|
||
|
||
Printed all double excitations greater than 0.013123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1244 % / 0.3769 %
|
||
|
||
||T1||/||T2|| : 14.0878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.702804 |
|
||
| 3 7 | 1 1 | 24 | | 0.702804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016763 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199498
|
||
|
||
|
||
Printed all double excitations greater than 0.014161
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.975889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.975874 26.554889
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -196.905923349093683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1210 % / 0.3091 %
|
||
|
||
||T1||/||T2|| : 15.2148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.697194 |
|
||
| 3 7 | 1 1 | 24 | | 0.697194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016059 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199569
|
||
|
||
|
||
Printed all double excitations greater than 0.013117
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.572568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0288452391 27.9963030924
|
||
2 1.3305498543 36.2061032965
|
||
3 1.5771834517 42.9173448749
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -196.852952363318792
|
||
@@ 6 2 -196.551247748047473
|
||
@@ 6 3 -196.304614150630243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4945 %
|
||
|
||
Double Excitation Contribution : 2.5055 %
|
||
|
||
||T1||/||T2|| : 6.2379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.980669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.037076 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.031970 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.034046 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.059658 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.042522 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.034531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197479
|
||
|
||
Printed all double excitations greater than 0.031658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6866 %
|
||
|
||
Double Excitation Contribution : 2.3134 %
|
||
|
||
||T1||/||T2|| : 6.4982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.975752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.030475 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.034299 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
Printed all double excitations greater than 0.030420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.9173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6589 %
|
||
|
||
Double Excitation Contribution : 7.3411 %
|
||
|
||
||T1||/||T2|| : 3.5527
|
||
|
||
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 | 5 | | 0.949497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.153172 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.093239 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.074385 |
|
||
| 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.056247 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.063062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.192519
|
||
|
||
Printed all double excitations greater than 0.054189
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.577183
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.028850 27.996425
|
||
2 1.330552 36.206172
|
||
3 1.577189 42.917507
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -196.304608197937796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4945 %
|
||
|
||
Double Excitation Contribution : 2.5055 %
|
||
|
||
||T1||/||T2|| : 6.2379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.980669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.037076 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.031970 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.034046 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.059658 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.042522 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.034531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197479
|
||
|
||
Printed all double excitations greater than 0.031658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6866 %
|
||
|
||
Double Excitation Contribution : 2.3134 %
|
||
|
||
||T1||/||T2|| : 6.4982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.975752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.030475 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.034299 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
Printed all double excitations greater than 0.030420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.9175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6589 %
|
||
|
||
Double Excitation Contribution : 7.3411 %
|
||
|
||
||T1||/||T2|| : 3.5527
|
||
|
||
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 | 5 | | 0.949497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.153172 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.093239 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.074385 |
|
||
| 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.056247 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.063062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.192519
|
||
|
||
Printed all double excitations greater than 0.054189
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.330552
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.028647 27.990919
|
||
2 1.330460 36.203670
|
||
|
||
Converged root to diff. 0.000092 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -196.551337159726899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5071 %
|
||
|
||
Double Excitation Contribution : 2.4929 %
|
||
|
||
||T1||/||T2|| : 6.2541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.980736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.036983 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.031734 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.033922 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.059503 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.042368 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.034450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197491
|
||
|
||
Printed all double excitations greater than 0.031578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6961 %
|
||
|
||
Double Excitation Contribution : 2.3039 %
|
||
|
||
||T1||/||T2|| : 6.5119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.975804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.030435 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.034229 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.197683
|
||
|
||
Printed all double excitations greater than 0.030357
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.028647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.028435 27.985152
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.028435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.028435 27.985148
|
||
|
||
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 -196.853362321350232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5212 %
|
||
|
||
Double Excitation Contribution : 2.4788 %
|
||
|
||
||T1||/||T2|| : 6.2723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.980813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.036882 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.033791 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.059336 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.042209 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.034371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.197506
|
||
|
||
Printed all double excitations greater than 0.031489
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.548835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0210778284 27.7849410963
|
||
2 1.2750279638 34.6952758017
|
||
3 1.5539254878 42.2844634814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -196.860719773990724
|
||
@@ 6 2 -196.606769638557978
|
||
@@ 6 3 -196.327872114599870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1357 % / 0.5057 %
|
||
|
||
||T1||/||T2|| : 12.4462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.990821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.017029 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.025623 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.021831 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.016018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1841 % / 0.5087 %
|
||
|
||
||T1||/||T2|| : 11.9731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.968623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.020648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.199306
|
||
|
||
|
||
Printed all double excitations greater than 0.016646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.2845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3901 % / 1.7108 %
|
||
|
||
||T1||/||T2|| : 6.8264
|
||
|
||
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 | 5 | | 0.958466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.071054 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.048406 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.035878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.197888
|
||
|
||
|
||
Printed all double excitations greater than 0.028989
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.553925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.021085 27.785124
|
||
2 1.275032 34.695391
|
||
3 1.553940 42.284859
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -196.327857565304157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1357 % / 0.5057 %
|
||
|
||
||T1||/||T2|| : 12.4462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.990821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.017029 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.025623 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.021831 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.016018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1841 % / 0.5087 %
|
||
|
||
||T1||/||T2|| : 11.9731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.968623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.020648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.199306
|
||
|
||
|
||
Printed all double excitations greater than 0.016646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.2849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3901 % / 1.7108 %
|
||
|
||
||T1||/||T2|| : 6.8264
|
||
|
||
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 | 5 | | 0.958466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.071054 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.048406 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.035878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.197888
|
||
|
||
|
||
Printed all double excitations greater than 0.028989
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.275032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.020840 27.778473
|
||
2 1.274919 34.692301
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.274919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.020840 27.778469
|
||
2 1.274919 34.692299
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -196.606879038521754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1351 % / 0.5030 %
|
||
|
||
||T1||/||T2|| : 12.4790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.990840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.016955 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.025529 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.021747 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199361
|
||
|
||
|
||
Printed all double excitations greater than 0.015976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1831 % / 0.5059 %
|
||
|
||
||T1||/||T2|| : 12.0058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.968641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.020577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.199310
|
||
|
||
|
||
Printed all double excitations greater than 0.016601
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.020840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.020647 27.773230
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.020647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.020647 27.773225
|
||
|
||
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 -196.861150338013232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1346 % / 0.5007 %
|
||
|
||
||T1||/||T2|| : 12.5066
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.990855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.016895 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.025455 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.021682 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199364
|
||
|
||
|
||
Printed all double excitations greater than 0.015941
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.572568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0288452391 27.9963030924
|
||
2 1.3305498543 36.2061032965
|
||
3 1.5771834517 42.9173448749
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -196.852952363318792
|
||
@@ 7 2 -196.551247748047501
|
||
@@ 7 3 -196.304614150630243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4945 %
|
||
|
||
Double Excitation Contribution : 2.5055 %
|
||
|
||
||T1||/||T2|| : 6.2379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.980669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.034046 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.031970 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.037076 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.034531 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.042522 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.059658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197479
|
||
|
||
Printed all double excitations greater than 0.031658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6866 %
|
||
|
||
Double Excitation Contribution : 2.3134 %
|
||
|
||
||T1||/||T2|| : 6.4982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.975752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.030475 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.034299 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
Printed all double excitations greater than 0.030420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.9173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6589 %
|
||
|
||
Double Excitation Contribution : 7.3411 %
|
||
|
||
||T1||/||T2|| : 3.5527
|
||
|
||
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 | 6 | | 0.949497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.153172 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.093239 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.063062 |
|
||
| 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.056247 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.074385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.192519
|
||
|
||
Printed all double excitations greater than 0.054189
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.577183
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.028850 27.996425
|
||
2 1.330552 36.206172
|
||
3 1.577189 42.917507
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -196.304608197937796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4945 %
|
||
|
||
Double Excitation Contribution : 2.5055 %
|
||
|
||
||T1||/||T2|| : 6.2379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.980669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.034046 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.031970 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.037076 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.034531 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.042522 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.059658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197479
|
||
|
||
Printed all double excitations greater than 0.031658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6866 %
|
||
|
||
Double Excitation Contribution : 2.3134 %
|
||
|
||
||T1||/||T2|| : 6.4982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.975752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.030475 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.034299 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.197673
|
||
|
||
Printed all double excitations greater than 0.030420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.9175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6589 %
|
||
|
||
Double Excitation Contribution : 7.3411 %
|
||
|
||
||T1||/||T2|| : 3.5527
|
||
|
||
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 | 6 | | 0.949497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.153172 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.093239 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.063062 |
|
||
| 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.056247 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.074385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.192519
|
||
|
||
Printed all double excitations greater than 0.054189
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.330552
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.028647 27.990919
|
||
2 1.330460 36.203670
|
||
|
||
Converged root to diff. 0.000092 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -196.551337159726899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5071 %
|
||
|
||
Double Excitation Contribution : 2.4929 %
|
||
|
||
||T1||/||T2|| : 6.2541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.980736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.033922 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.031734 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.036983 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.034450 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.042368 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.059503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197491
|
||
|
||
Printed all double excitations greater than 0.031578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6961 %
|
||
|
||
Double Excitation Contribution : 2.3039 %
|
||
|
||
||T1||/||T2|| : 6.5119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.975804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.030435 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.034229 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.197683
|
||
|
||
Printed all double excitations greater than 0.030357
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.028647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.028435 27.985152
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.028435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.028435 27.985148
|
||
|
||
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 -196.853362321350232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5212 %
|
||
|
||
Double Excitation Contribution : 2.4788 %
|
||
|
||
||T1||/||T2|| : 6.2723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.980813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.033791 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.036882 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.034371 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.042209 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.059336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.197506
|
||
|
||
Printed all double excitations greater than 0.031489
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.548835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0210778284 27.7849410963
|
||
2 1.2750279638 34.6952758017
|
||
3 1.5539254878 42.2844634814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -196.860719773990752
|
||
@@ 7 2 -196.606769638557978
|
||
@@ 7 3 -196.327872114599870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1357 % / 0.5057 %
|
||
|
||
||T1||/||T2|| : 12.4462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.990821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018224 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.017029 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.021831 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.025623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.016018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1841 % / 0.5087 %
|
||
|
||
||T1||/||T2|| : 11.9731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.968623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.020648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.199306
|
||
|
||
|
||
Printed all double excitations greater than 0.016646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.2845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3901 % / 1.7108 %
|
||
|
||
||T1||/||T2|| : 6.8264
|
||
|
||
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 | 6 | | 0.958466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.071054 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.048406 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.035878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.197888
|
||
|
||
|
||
Printed all double excitations greater than 0.028989
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.553925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.021085 27.785124
|
||
2 1.275032 34.695391
|
||
3 1.553940 42.284859
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -196.327857565304157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1357 % / 0.5057 %
|
||
|
||
||T1||/||T2|| : 12.4462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.990821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018224 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.017029 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.021831 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.025623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.016018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1841 % / 0.5087 %
|
||
|
||
||T1||/||T2|| : 11.9731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.968623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.020648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.199306
|
||
|
||
|
||
Printed all double excitations greater than 0.016646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.2849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3901 % / 1.7108 %
|
||
|
||
||T1||/||T2|| : 6.8264
|
||
|
||
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 | 6 | | 0.958466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.071054 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.048406 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.035878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.197888
|
||
|
||
|
||
Printed all double excitations greater than 0.028989
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.275032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.020840 27.778473
|
||
2 1.274919 34.692301
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.274919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.020840 27.778469
|
||
2 1.274919 34.692299
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -196.606879038521754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1351 % / 0.5030 %
|
||
|
||
||T1||/||T2|| : 12.4790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.990840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018183 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.016955 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.021747 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.025529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199361
|
||
|
||
|
||
Printed all double excitations greater than 0.015976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1831 % / 0.5059 %
|
||
|
||
||T1||/||T2|| : 12.0058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.968641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.020577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.199310
|
||
|
||
|
||
Printed all double excitations greater than 0.016601
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.020840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.020647 27.773230
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.020647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.020647 27.773225
|
||
|
||
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 -196.861150338013260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1346 % / 0.5007 %
|
||
|
||
||T1||/||T2|| : 12.5066
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.990855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018149 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.016895 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.021682 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.025455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199364
|
||
|
||
|
||
Printed all double excitations greater than 0.015941
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 2.024919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0590083382 28.8170827737
|
||
2 1.0599573999 28.8429080552
|
||
3 1.8267296100 49.7078412658
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -196.822789264120729
|
||
@@ 8 2 -196.821840202456741
|
||
@@ 8 3 -196.055067992354310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3282 %
|
||
|
||
Double Excitation Contribution : 1.6718 %
|
||
|
||
||T1||/||T2|| : 7.6692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.699772 |
|
||
| 3 6 | 1 1 | 8 | | 0.699772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.027961 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.027961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.198321
|
||
|
||
Printed all double excitations greater than 0.025860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2660 %
|
||
|
||
Double Excitation Contribution : 1.7340 %
|
||
|
||
||T1||/||T2|| : 7.5280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.699844 |
|
||
| 3 6 | 1 1 | 8 | | 0.699844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.028344 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.028344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.198258
|
||
|
||
Printed all double excitations greater than 0.026336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 49.7078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0770 %
|
||
|
||
Double Excitation Contribution : 99.9230 %
|
||
|
||
||T1||/||T2|| : 0.0278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.018562 |
|
||
| 3 6 | 1 1 | 8 | | 0.018562 |
|
||
| 6 3 | 1 1 | 5 | | 0.006218 |
|
||
| 7 2 | 1 1 | 3 | | -0.006218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.700863 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.700863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.005551
|
||
|
||
Printed all double excitations greater than 0.199923
|
||
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= 1.826730
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.058931 28.814985
|
||
2 1.059881 28.840817
|
||
3 1.836313 49.968615
|
||
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= 1.836313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.058936 28.815111
|
||
2 1.059885 28.840940
|
||
3 1.835874 49.956681
|
||
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= 1.835874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.058936 28.815105
|
||
2 1.059885 28.840934
|
||
3 1.835894 49.957227
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -196.045903222368821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3327 %
|
||
|
||
Double Excitation Contribution : 1.6673 %
|
||
|
||
||T1||/||T2|| : 7.6797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.699790 |
|
||
| 3 6 | 1 1 | 8 | | 0.699790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.027908 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.027908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.198326
|
||
|
||
Printed all double excitations greater than 0.025825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2712 %
|
||
|
||
Double Excitation Contribution : 1.7288 %
|
||
|
||
||T1||/||T2|| : 7.5394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.699864 |
|
||
| 3 6 | 1 1 | 8 | | 0.699864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.028284 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.028284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
Printed all single excitations greater than 0.198264
|
||
|
||
Printed all double excitations greater than 0.026297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 49.9572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0772 %
|
||
|
||
Double Excitation Contribution : 99.9228 %
|
||
|
||
||T1||/||T2|| : 0.0278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.018499 |
|
||
| 3 6 | 1 1 | 8 | | 0.018499 |
|
||
| 6 3 | 1 1 | 5 | | 0.006465 |
|
||
| 7 2 | 1 1 | 3 | | -0.006465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.700651 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.700651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.005557
|
||
|
||
Printed all double excitations greater than 0.199923
|
||
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= 1.059885
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.058708 28.808905
|
||
2 1.059661 28.834840
|
||
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= 1.059661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.058708 28.808903
|
||
2 1.059661 28.834838
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -196.822136784654788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3472 %
|
||
|
||
Double Excitation Contribution : 1.6528 %
|
||
|
||
||T1||/||T2|| : 7.7139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.699848 |
|
||
| 3 6 | 1 1 | 8 | | 0.699848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.027724 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.027724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.198340
|
||
|
||
Printed all double excitations greater than 0.025712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2877 %
|
||
|
||
Double Excitation Contribution : 1.7123 %
|
||
|
||
||T1||/||T2|| : 7.5763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.699928 |
|
||
| 3 6 | 1 1 | 8 | | 0.699928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.028103 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.028103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
Printed all single excitations greater than 0.198280
|
||
|
||
Printed all double excitations greater than 0.026171
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.058708
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.058707 28.808894
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -196.823090188660842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3472 %
|
||
|
||
Double Excitation Contribution : 1.6528 %
|
||
|
||
||T1||/||T2|| : 7.7139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.699848 |
|
||
| 3 6 | 1 1 | 8 | | 0.699848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.027724 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.027724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.198340
|
||
|
||
Printed all double excitations greater than 0.025712
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 2.002029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0246137436 27.8811582432
|
||
2 1.0606524355 28.8618209367
|
||
3 1.8277325485 49.7351326095
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -196.857183858797413
|
||
@@ 8 2 -196.821145166829695
|
||
@@ 8 3 -196.054065053898057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4923 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1261 % / 0.3816 %
|
||
|
||
||T1||/||T2|| : 13.9985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.702770 |
|
||
| 3 6 | 1 1 | 8 | | 0.702770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004454 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004454 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004295 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006006 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.006006 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003361 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004107 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003361 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004107 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004295 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008939 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008939 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.005924 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.005912 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.005924 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.005912 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008328 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006241 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003848 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003064 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004085 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004485 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006241 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008329 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004085 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003064 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006874 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006874 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003756 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.002894 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003756 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.002894 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.007803 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004998 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004619 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005287 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004998 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.007803 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005552 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004365 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004365 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010254 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.005552 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007480 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005640 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006034 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005531 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007480 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005640 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006034 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005287 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004179 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004179 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003739 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009041 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005360 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004951 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005809 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002871 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004731 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003113 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005560 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006326 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005651 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.004639 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004244 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003868 |
|
||
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003256 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003238 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003415 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003636 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003588 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003793 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004152 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004018 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003101 |
|
||
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002860 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.003222 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.002868 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003756 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005292 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004228 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003439 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003739 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.009041 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005360 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005809 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002871 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004731 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004951 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006326 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005651 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004639 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004244 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003113 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005560 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003868 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003415 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003636 |
|
||
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003256 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003238 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003588 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004152 |
|
||
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002860 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004018 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003793 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003101 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.002868 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.003222 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.003756 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004228 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003439 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004485 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003848 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014032 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008118 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005531 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010254 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009981 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003419 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006375 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004619 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005614 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003831 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003109 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007849 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003842 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003419 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003831 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003109 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007849 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003842 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009981 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006375 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008118 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014032 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.005614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199492
|
||
|
||
|
||
Printed all double excitations greater than 0.002850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4249 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1491 % / 0.4260 %
|
||
|
||
||T1||/||T2|| : 13.1490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.703661 |
|
||
| 3 6 | 1 1 | 8 | | 0.703647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004517 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.004517 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | -0.004358 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006069 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006069 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003531 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004341 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003531 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004341 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004358 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.009086 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.009086 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.006163 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.006216 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006163 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.006216 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008597 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006395 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003805 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003094 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.004234 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004667 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006395 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008597 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004234 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.003094 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.007144 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.007144 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.004028 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.004028 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | 0.003445 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010038 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.005924 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.005483 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005839 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | -0.003445 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005923 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.010037 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.003864 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005689 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.003864 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010829 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.005688 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007593 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.006006 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006121 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005647 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.007593 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.006006 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006121 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005839 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004399 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004398 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003722 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009167 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.005499 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004931 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005879 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004931 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.004404 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.006777 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005881 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004947 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004404 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003915 |
|
||
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003241 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003307 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003465 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003936 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004054 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003936 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.005870 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.005931 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006335 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.004878 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.006709 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.005086 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007878 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006737 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003722 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.009167 |
|
||
| 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | 0.003285 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005499 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005879 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004931 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004931 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006777 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005881 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004947 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004404 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004404 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | -0.003915 |
|
||
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | 0.003241 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.003307 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | -0.003465 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004053 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003936 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003936 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005931 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.005093 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.004880 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006737 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004666 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.003806 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014361 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.010419 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005647 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010827 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009729 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003445 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006305 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.005483 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005563 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003857 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003120 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007929 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003864 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.003445 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003857 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | 0.003120 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.007929 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.003864 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.009729 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.006305 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.010419 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.014360 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.005562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.199424
|
||
|
||
|
||
Printed all double excitations greater than 0.003033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 49.7351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0778 % / 99.8876 %
|
||
|
||
||T1||/||T2|| : 0.0186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.010883 |
|
||
| 3 6 | 1 1 | 8 | | 0.010910 |
|
||
| 6 3 | 1 1 | 5 | | -0.007299 |
|
||
| 7 2 | 1 1 | 3 | | -0.007314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.698725 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.698885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.003716
|
||
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.827733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.024542 27.879219
|
||
2 1.060582 28.859914
|
||
3 1.834906 49.930325
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.834906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.024548 27.879367
|
||
2 1.060588 28.860063
|
||
3 1.804228 49.095541
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.804228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.024527 27.878804
|
||
2 1.060566 28.859461
|
||
3 1.805555 49.131659
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.805555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.024528 27.878829
|
||
2 1.060567 28.859487
|
||
3 1.805498 49.130109
|
||
|
||
Converged root to diff. 0.000057 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -196.076299273127631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1258 % / 0.3807 %
|
||
|
||
||T1||/||T2|| : 14.0158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.702775 |
|
||
| 3 6 | 1 1 | 8 | | 0.702777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004448 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004448 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004293 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006002 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.006002 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003358 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004103 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003358 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004103 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004293 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008930 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008930 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.005914 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.005903 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.005914 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.005903 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008318 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006231 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003842 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003052 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004074 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004472 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006231 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008318 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004074 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003053 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006866 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006866 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003748 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.002884 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003748 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.002884 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.007792 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004987 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004614 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005282 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004987 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.007792 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005535 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004349 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004349 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010226 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.005535 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007475 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005635 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006028 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005527 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007475 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005635 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006028 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005282 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004175 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004175 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003735 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009030 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005357 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004949 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005800 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002870 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004729 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003113 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005558 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006312 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005643 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.004634 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004242 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003867 |
|
||
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003249 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003236 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003413 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003635 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003580 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003791 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004144 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004016 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003099 |
|
||
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002858 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.003214 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.002852 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003750 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005289 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004225 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003438 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003735 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.009030 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005357 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005800 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002870 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004729 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004949 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006313 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005643 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004634 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004242 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003113 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005558 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003867 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003413 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003635 |
|
||
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003248 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003236 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003580 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004144 |
|
||
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002858 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004016 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003791 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003099 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.002852 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.003215 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.003750 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004226 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003438 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004472 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003842 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014014 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008109 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005527 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010227 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009964 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003418 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006363 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004613 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005605 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003828 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003110 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007839 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003841 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003418 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003828 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003110 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007839 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003841 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009965 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006363 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008109 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014013 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.005605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199493
|
||
|
||
|
||
Printed all double excitations greater than 0.002847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1485 % / 0.4247 %
|
||
|
||
||T1||/||T2|| : 13.1705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.703662 |
|
||
| 3 6 | 1 1 | 8 | | 0.703663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004512 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.004512 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | -0.004357 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006065 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006065 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003529 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004338 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003529 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004338 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004357 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.009078 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.009078 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.006157 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.006210 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006157 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.006210 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008589 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006387 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003801 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003083 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.004224 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004656 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006387 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008589 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004223 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.003083 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.007135 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.007135 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.004021 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.004020 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | 0.003444 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010019 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.005909 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.005477 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005835 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | -0.003444 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005909 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.010019 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.003863 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005656 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.003863 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010784 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.005655 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007588 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.006002 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006116 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005644 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.007588 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.006001 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006116 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005835 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004395 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004395 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003719 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009158 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.005497 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004929 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005870 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004929 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.004403 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.006756 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005872 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004941 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004403 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003914 |
|
||
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003229 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003306 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003447 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003935 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004040 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003935 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.005826 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.005881 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006321 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.004868 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.006665 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.005058 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007861 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006722 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003719 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.009158 |
|
||
| 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | 0.003281 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005497 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005870 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004929 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004929 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006755 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005872 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004941 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004403 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004403 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | -0.003914 |
|
||
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | 0.003229 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.003306 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | -0.003447 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004039 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003935 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003935 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005881 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.005058 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.004868 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006723 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004656 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.003801 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014327 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.010406 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005644 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010784 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009709 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003444 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006296 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.005477 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005550 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003853 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003120 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007917 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003863 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.003444 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003853 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | 0.003120 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.007917 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.003863 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.009709 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.006296 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.010406 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.014327 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.005550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.199426
|
||
|
||
|
||
Printed all double excitations greater than 0.003028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 49.1301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0247 %
|
||
|
||
Double Excitation Contribution (+/-): 95.0761 % / 4.8992 %
|
||
|
||
||T1||/||T2|| : 0.0157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.010194 |
|
||
| 3 6 | 1 1 | 8 | | -0.010195 |
|
||
| 6 3 | 1 1 | 5 | | -0.004356 |
|
||
| 7 2 | 1 1 | 3 | | 0.004349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.967315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.003141
|
||
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
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= 1.060567
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.024299 27.872587
|
||
2 1.060344 28.853428
|
||
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= 1.060344
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.024299 27.872584
|
||
2 1.060344 28.853425
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -196.821453715084743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1245 % / 0.3771 %
|
||
|
||
||T1||/||T2|| : 14.0846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.702803 |
|
||
| 3 6 | 1 1 | 8 | | 0.702802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004431 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004431 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004291 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005992 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.005992 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003354 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004095 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003354 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004095 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004291 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008903 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008903 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.005883 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.005877 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.005883 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.005877 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008284 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006201 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003817 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003013 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004031 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004431 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006201 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008284 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004031 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003013 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006835 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006835 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003717 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.002851 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003717 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.002851 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.007737 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004939 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004602 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005272 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004938 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.007737 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005454 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004284 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004285 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010087 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.005454 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007463 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005625 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006018 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005522 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007464 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005625 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006018 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005272 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004170 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004170 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003731 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.008994 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005350 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004942 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005769 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002867 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004721 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003112 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005553 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006243 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005606 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.004609 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004238 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003860 |
|
||
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003209 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003228 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003407 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003629 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003543 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003785 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004100 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004009 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003095 |
|
||
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002853 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.003190 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003725 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005283 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004218 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003433 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003731 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.008994 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005350 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005769 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002867 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004721 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004942 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006243 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005606 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004609 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004238 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003112 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005553 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003860 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003407 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003629 |
|
||
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003209 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003229 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003543 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004100 |
|
||
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002853 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004009 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003785 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003095 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.003190 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.003725 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004218 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003433 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004431 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003817 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.002842 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013917 |
|
||
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002842 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008065 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005522 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010087 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009892 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003411 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006315 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004602 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005566 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003810 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003113 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007794 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003835 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003411 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003810 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003113 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007794 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003835 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009892 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006315 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008065 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013917 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.005566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199498
|
||
|
||
|
||
Printed all double excitations greater than 0.002833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1465 % / 0.4201 %
|
||
|
||
||T1||/||T2|| : 13.2471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.703692 |
|
||
| 3 6 | 1 1 | 8 | | 0.703692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004493 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.004493 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | -0.004353 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006052 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006052 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003523 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004327 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003523 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004327 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004353 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.009049 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.009049 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.006123 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.006181 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006123 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.006181 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008554 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006355 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003778 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003040 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.004181 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004612 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006355 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008554 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004181 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.003040 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.007104 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.007104 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003989 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003989 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | 0.003437 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009955 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.005853 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.005460 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005820 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | -0.003437 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005853 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.009955 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.003857 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005563 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.003857 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010642 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.005563 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007573 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005987 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006102 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005634 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.007573 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.005987 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006102 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005820 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004386 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004386 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003712 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.009119 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.005489 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004922 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005837 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004922 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.004400 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.006682 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005840 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004920 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004400 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003906 |
|
||
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003192 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003302 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003384 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003931 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003994 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003931 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.005651 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.005685 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006268 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.004841 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.006503 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004917 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007812 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006676 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003712 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.009119 |
|
||
| 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | 0.003266 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005489 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005837 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004922 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004922 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006682 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005840 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004920 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004400 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004400 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | -0.003906 |
|
||
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | 0.003192 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.003302 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | -0.003384 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003994 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003931 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003931 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005685 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.004917 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.004841 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006676 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004612 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.003778 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014224 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.010357 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005634 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010642 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009639 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003437 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006254 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.005460 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005515 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003839 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003123 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007873 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003857 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.003437 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003839 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | 0.003123 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.007873 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.003857 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.009639 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.006254 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.010357 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.014224 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.005515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.199433
|
||
|
||
|
||
Printed all double excitations greater than 0.003011
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.024299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.024282 27.872118
|
||
|
||
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 -196.857516073881499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1245 % / 0.3771 %
|
||
|
||
||T1||/||T2|| : 14.0846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.702803 |
|
||
| 3 6 | 1 1 | 8 | | 0.702802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004431 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004431 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004291 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005992 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.005992 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003354 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004095 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003354 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004095 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004291 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.008903 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.008903 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.005883 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.005877 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.005883 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.005877 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008284 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006201 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003817 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003013 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004031 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004431 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006201 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008284 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004031 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003013 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006835 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006835 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003717 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.002851 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003717 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.002851 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.007737 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004939 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004602 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005272 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004938 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.007737 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005454 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004284 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004285 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010087 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.005454 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007463 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005625 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006018 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005522 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007464 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005625 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006018 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005272 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004170 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004170 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003731 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.008994 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005350 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004942 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005769 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002867 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004721 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003112 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005553 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006243 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005606 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.004609 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004238 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003860 |
|
||
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003209 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003228 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003407 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003629 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003543 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003785 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004100 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004009 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003095 |
|
||
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002853 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.003190 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003725 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005283 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004218 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003433 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003731 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.008994 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005350 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005769 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002867 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004721 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004942 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006243 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005606 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004609 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004238 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003112 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005553 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003860 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003407 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003629 |
|
||
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003209 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003229 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003543 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004100 |
|
||
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002853 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004009 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003785 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003095 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.003190 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.003725 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004218 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003433 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004431 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003817 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.002842 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013917 |
|
||
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002842 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008065 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005522 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010087 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009892 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003411 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006315 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004602 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005566 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003810 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003113 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007794 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003835 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003411 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003810 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003113 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007794 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003835 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009892 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006315 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008065 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013917 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.005566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199498
|
||
|
||
|
||
Printed all double excitations greater than 0.002833
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -197.5350174189
|
||
Total MP2 energy: -197.8697844073
|
||
Total CC2 energy: -197.8706952237
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.3617837 | 37.05602 | 298876.982 | 98.86 |
|
||
| ^1Ag | 2 | 1.4950041 | 40.68113 | 328115.463 | 98.09 |
|
||
| ^1Ag | 3 | 1.6395481 | 44.61437 | 359839.210 | 97.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.2425646 | 33.81190 | 272711.398 | 99.71 |
|
||
| ^3Ag | 2 | 1.3088595 | 35.61588 | 287261.461 | 99.61 |
|
||
| ^3Ag | 3 | 1.5269027 | 41.54914 | 335116.401 | 99.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.7857952 | 21.38257 | 172462.107 | 97.91 |
|
||
| ^1B3u | 2 | 1.5786167 | 42.95635 | 346466.315 | 98.41 |
|
||
| ^1B3u | 3 | 1.7133671 | 46.62309 | 376040.602 | 98.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.7446510 | 20.26298 | 163431.999 | 99.32 |
|
||
| ^3B3u | 2 | 1.5157680 | 41.24615 | 332672.619 | 99.47 |
|
||
| ^3B3u | 3 | 1.6774127 | 45.64472 | 368149.535 | 99.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.7857952 | 21.38257 | 172462.107 | 97.91 |
|
||
| ^1B2u | 2 | 1.5786167 | 42.95635 | 346466.315 | 98.41 |
|
||
| ^1B2u | 3 | 1.7133671 | 46.62309 | 376040.602 | 98.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.7446510 | 20.26298 | 163431.999 | 99.32 |
|
||
| ^3B2u | 2 | 1.5157680 | 41.24615 | 332672.619 | 99.47 |
|
||
| ^3B2u | 3 | 1.6774127 | 45.64472 | 368149.535 | 99.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.3493229 | 36.71694 | 296142.138 | 98.77 |
|
||
| ^1B1g | 2 | 1.3617838 | 37.05602 | 298876.995 | 98.69 |
|
||
| ^1B1g | 3 | 1.8438520 | 50.17377 | 404678.745 | 97.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.3088595 | 35.61588 | 287261.461 | 99.61 |
|
||
| ^3B1g | 2 | 1.3502774 | 36.74292 | 296351.637 | 99.56 |
|
||
| ^3B1g | 3 | 1.8176683 | 49.46127 | 398932.075 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 1.0608598 | 28.86746 | 232831.811 | 98.72 |
|
||
| ^1B1u | 2 | 1.1515346 | 31.33485 | 252732.631 | 98.53 |
|
||
| ^1B1u | 3 | 1.4109421 | 38.39369 | 309665.992 | 97.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.9771602 | 26.58988 | 214461.866 | 99.63 |
|
||
| ^3B1u | 2 | 1.0252116 | 27.89743 | 225007.940 | 99.58 |
|
||
| ^3B1u | 3 | 1.3569860 | 36.92547 | 297823.992 | 99.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 1.0308783 | 28.05163 | 226251.629 | 98.35 |
|
||
| ^1B2g | 2 | 1.3318232 | 36.24075 | 292301.393 | 98.37 |
|
||
| ^1B2g | 3 | 1.5749545 | 42.85669 | 345662.549 | 96.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 1.0215795 | 27.79859 | 224210.780 | 99.51 |
|
||
| ^3B2g | 2 | 1.2762015 | 34.72721 | 280093.846 | 99.49 |
|
||
| ^3B2g | 3 | 1.5504785 | 42.19067 | 340290.693 | 98.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 1.0308783 | 28.05163 | 226251.629 | 98.35 |
|
||
| ^1B3g | 2 | 1.3318232 | 36.24075 | 292301.393 | 98.37 |
|
||
| ^1B3g | 3 | 1.5749545 | 42.85669 | 345662.549 | 96.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 1.0215795 | 27.79859 | 224210.780 | 99.51 |
|
||
| ^3B3g | 2 | 1.2762015 | 34.72721 | 280093.846 | 99.49 |
|
||
| ^3B3g | 3 | 1.5504785 | 42.19067 | 340290.693 | 98.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.0601515 | 28.84819 | 232676.353 | 98.74 |
|
||
| ^1Au | 2 | 1.0608601 | 28.86747 | 232831.873 | 98.72 |
|
||
| ^1Au | 3 | 2.1432320 | 58.32031 | 470385.042 | 97.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.0252116 | 27.89743 | 225007.931 | 99.58 |
|
||
| ^3Au | 2 | 1.0619412 | 28.89689 | 233069.147 | 99.54 |
|
||
| ^3Au | 3 | 2.1162886 | 57.58714 | 464471.658 | 99.08 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -196.5089114836
|
||
2 ^1Ag -196.3756911609
|
||
3 ^1Ag -196.2311471289
|
||
1 ^3Ag -196.6281306544
|
||
2 ^3Ag -196.5618356920
|
||
3 ^3Ag -196.3437925372
|
||
1 ^1B3u -197.0849000405
|
||
2 ^1B3u -196.2920785242
|
||
3 ^1B3u -196.1573281576
|
||
1 ^3B3u -197.1260442369
|
||
2 ^3B3u -196.3549272275
|
||
3 ^3B3u -196.1932825045
|
||
1 ^1B2u -197.0849000405
|
||
2 ^1B2u -196.2920785242
|
||
3 ^1B2u -196.1573281576
|
||
1 ^3B2u -197.1260442369
|
||
2 ^3B2u -196.3549272275
|
||
3 ^3B2u -196.1932825045
|
||
1 ^1B1g -196.5213723474
|
||
2 ^1B1g -196.5089114204
|
||
3 ^1B1g -196.0268431759
|
||
1 ^3B1g -196.5618356919
|
||
2 ^3B1g -196.5204178026
|
||
3 ^3B1g -196.0530269317
|
||
1 ^1B1u -196.8098354266
|
||
2 ^1B1u -196.7191606187
|
||
3 ^1B1u -196.4597531351
|
||
1 ^3B1u -196.8935350545
|
||
2 ^3B1u -196.8454836065
|
||
3 ^3B1u -196.5137092576
|
||
1 ^1B2g -196.8398169416
|
||
2 ^1B2g -196.5388720711
|
||
3 ^1B2g -196.2957407501
|
||
1 ^3B2g -196.8491157346
|
||
2 ^3B2g -196.5944937473
|
||
3 ^3B2g -196.3202167304
|
||
1 ^1B3g -196.8398169416
|
||
2 ^1B3g -196.5388720711
|
||
3 ^1B3g -196.2957407501
|
||
1 ^3B3g -196.8491157346
|
||
2 ^3B3g -196.5944937473
|
||
3 ^3B3g -196.3202167304
|
||
1 ^1Au -196.8105437433
|
||
2 ^1Au -196.8098351408
|
||
3 ^1Au -195.7274632546
|
||
1 ^3Au -196.8454836458
|
||
2 ^3Au -196.8087540448
|
||
3 ^3Au -195.7544066148
|
||
|
||
|
||
Total SCF energy: -197.5350174189
|
||
Total RSTAR energy: -197.8706952237
|
||
Total CCSD energy: -197.8783916822
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.3589118 | 36.97787 | 298246.657 | 98.55 |
|
||
| ^1Ag | 2 | 1.4899001 | 40.54224 | 326995.274 | 97.27 |
|
||
| ^1Ag | 3 | 1.6315087 | 44.39561 | 358074.760 | 95.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.2397016 | 33.73400 | 272083.049 | 99.68 |
|
||
| ^3Ag | 2 | 1.3064661 | 35.55075 | 286736.158 | 99.57 |
|
||
| ^3Ag | 3 | 1.5204786 | 41.37433 | 333706.467 | 99.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.7874565 | 21.42778 | 172826.724 | 97.62 |
|
||
| ^1B3u | 2 | 1.5750813 | 42.86014 | 345690.379 | 97.78 |
|
||
| ^1B3u | 3 | 1.7073193 | 46.45852 | 374713.264 | 97.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.7463055 | 20.30801 | 163795.133 | 99.31 |
|
||
| ^3B3u | 2 | 1.5101465 | 41.09318 | 331438.842 | 99.30 |
|
||
| ^3B3u | 3 | 1.6715496 | 45.48518 | 366862.722 | 99.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.7874565 | 21.42778 | 172826.724 | 97.62 |
|
||
| ^1B2u | 2 | 1.5750813 | 42.86014 | 345690.379 | 97.78 |
|
||
| ^1B2u | 3 | 1.7073193 | 46.45852 | 374713.264 | 97.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.7463055 | 20.30801 | 163795.133 | 99.31 |
|
||
| ^3B2u | 2 | 1.5101465 | 41.09318 | 331438.842 | 99.30 |
|
||
| ^3B2u | 3 | 1.6715496 | 45.48518 | 366862.722 | 99.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.3469607 | 36.65266 | 295623.690 | 98.49 |
|
||
| ^1B1g | 2 | 1.3589119 | 36.97787 | 298246.682 | 98.32 |
|
||
| ^1B1g | 3 | 1.8333040 | 49.88674 | 402363.706 | 94.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.3064644 | 35.55071 | 286735.799 | 99.57 |
|
||
| ^3B1g | 2 | 1.3466968 | 36.64548 | 295565.781 | 99.48 |
|
||
| ^3B1g | 3 | 1.8116501 | 49.29751 | 397611.231 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 1.0586497 | 28.80732 | 232346.749 | 98.38 |
|
||
| ^1B1u | 2 | 1.1497282 | 31.28570 | 252336.166 | 98.21 |
|
||
| ^1B1u | 3 | 1.4131712 | 38.45435 | 310155.230 | 97.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.9744795 | 26.51694 | 213873.529 | 99.59 |
|
||
| ^3B1u | 2 | 1.0232242 | 27.84335 | 224571.749 | 99.53 |
|
||
| ^3B1u | 3 | 1.3575279 | 36.94021 | 297942.926 | 99.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 1.0256879 | 27.91039 | 225112.476 | 97.73 |
|
||
| ^1B2g | 2 | 1.3287928 | 36.15829 | 291636.306 | 97.88 |
|
||
| ^1B2g | 3 | 1.5725678 | 42.79175 | 345138.736 | 94.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 1.0175885 | 27.68999 | 223334.866 | 99.41 |
|
||
| ^3B2g | 2 | 1.2731313 | 34.64366 | 279420.016 | 99.37 |
|
||
| ^3B2g | 3 | 1.5488355 | 42.14596 | 339930.090 | 98.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 1.0256879 | 27.91039 | 225112.476 | 97.73 |
|
||
| ^1B3g | 2 | 1.3287928 | 36.15829 | 291636.306 | 97.88 |
|
||
| ^1B3g | 3 | 1.5725678 | 42.79175 | 345138.736 | 94.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 1.0175885 | 27.68999 | 223334.866 | 99.41 |
|
||
| ^3B3g | 2 | 1.2731313 | 34.64366 | 279420.016 | 99.37 |
|
||
| ^3B3g | 3 | 1.5488355 | 42.14596 | 339930.090 | 98.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.0576780 | 28.78088 | 232133.493 | 98.43 |
|
||
| ^1Au | 2 | 1.0586497 | 28.80732 | 232346.749 | 98.38 |
|
||
| ^1Au | 3 | 2.0249186 | 55.10084 | 444418.266 | 0.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.0232247 | 27.84336 | 224571.860 | 99.53 |
|
||
| ^3Au | 2 | 1.0592116 | 28.82261 | 232470.063 | 99.47 |
|
||
| ^3Au | 3 | 2.0020290 | 54.47798 | 439394.563 | 0.15 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -196.5194799113
|
||
2 ^1Ag -196.3884915751
|
||
3 ^1Ag -196.2468830133
|
||
1 ^3Ag -196.6386900835
|
||
2 ^3Ag -196.5719256055
|
||
3 ^3Ag -196.3579131265
|
||
1 ^1B3u -197.0909351786
|
||
2 ^1B3u -196.3033104061
|
||
3 ^1B3u -196.1710724123
|
||
1 ^3B3u -197.1320861376
|
||
2 ^3B3u -196.3682451867
|
||
3 ^3B3u -196.2068421153
|
||
1 ^1B2u -197.0909351786
|
||
2 ^1B2u -196.3033104061
|
||
3 ^1B2u -196.1710724123
|
||
1 ^3B2u -197.1320861376
|
||
2 ^3B2u -196.3682451867
|
||
3 ^3B2u -196.2068421153
|
||
1 ^1B1g -196.5314310308
|
||
2 ^1B1g -196.5194797985
|
||
3 ^1B1g -196.0450877275
|
||
1 ^3B1g -196.5719272405
|
||
2 ^3B1g -196.5316948824
|
||
3 ^3B1g -196.0667415977
|
||
1 ^1B1u -196.8197419904
|
||
2 ^1B1u -196.7286635038
|
||
3 ^1B1u -196.4652204592
|
||
1 ^3B1u -196.9039121730
|
||
2 ^3B1u -196.8551674940
|
||
3 ^3B1u -196.5208638135
|
||
1 ^1B2g -196.8527037627
|
||
2 ^1B2g -196.5495988863
|
||
3 ^1B2g -196.3058238769
|
||
1 ^3B2g -196.8608031493
|
||
2 ^3B2g -196.6052604011
|
||
3 ^3B2g -196.3295562171
|
||
1 ^1B3g -196.8527037627
|
||
2 ^1B3g -196.5495988863
|
||
3 ^1B3g -196.3058238769
|
||
1 ^3B3g -196.8608031493
|
||
2 ^3B3g -196.6052604011
|
||
3 ^3B3g -196.3295562171
|
||
1 ^1Au -196.8207136547
|
||
2 ^1Au -196.8197419901
|
||
3 ^1Au -195.8534730498
|
||
1 ^3Au -196.8551669910
|
||
2 ^3Au -196.8191801293
|
||
3 ^3Au -195.8763627271
|
||
|
||
|
||
Total SCF energy: -197.5350174189
|
||
Total RSTAR energy: -197.8783916822
|
||
Total CC3 energy: -197.8817976024
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.3596900 | 36.99905 | 298417.463 | 98.45 |
|
||
| ^1Ag | 2 | 1.4893229 | 40.52654 | 326868.589 | 96.39 |
|
||
| ^1Ag | 3 | 1.6251991 | 44.22392 | 356689.967 | 87.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.2410540 | 33.77080 | 272379.868 | 99.67 |
|
||
| ^3Ag | 2 | 1.3072835 | 35.57299 | 286915.554 | 99.54 |
|
||
| ^3Ag | 3 | 1.5250572 | 41.49892 | 334711.365 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.7925202 | 21.56557 | 173938.069 | 97.36 |
|
||
| ^1B3u | 2 | 1.5737112 | 42.82286 | 345389.687 | 97.49 |
|
||
| ^1B3u | 3 | 1.7085098 | 46.49092 | 374974.565 | 97.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.7515949 | 20.45194 | 164956.012 | 99.24 |
|
||
| ^3B3u | 2 | 1.5084773 | 41.04776 | 331072.500 | 99.23 |
|
||
| ^3B3u | 3 | 1.6728441 | 45.52040 | 367146.839 | 99.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.7925202 | 21.56557 | 173938.069 | 97.36 |
|
||
| ^1B2u | 2 | 1.5737112 | 42.82286 | 345389.687 | 97.49 |
|
||
| ^1B2u | 3 | 1.7085098 | 46.49092 | 374974.565 | 97.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.7515949 | 20.45194 | 164956.012 | 99.24 |
|
||
| ^3B2u | 2 | 1.5084773 | 41.04776 | 331072.500 | 99.23 |
|
||
| ^3B2u | 3 | 1.6728441 | 45.52040 | 367146.839 | 99.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.3477794 | 36.67494 | 295803.389 | 98.41 |
|
||
| ^1B1g | 2 | 1.3596902 | 36.99905 | 298417.503 | 98.20 |
|
||
| ^1B1g | 3 | 1.6820306 | 45.77038 | 369163.035 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.3072720 | 35.57268 | 286913.033 | 99.54 |
|
||
| ^3B1g | 2 | 1.3476971 | 36.67270 | 295785.328 | 99.44 |
|
||
| ^3B1g | 3 | 1.6314484 | 44.39397 | 358061.526 | 0.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 1.0596626 | 28.83489 | 232569.065 | 98.29 |
|
||
| ^1B1u | 2 | 1.1498700 | 31.28955 | 252367.295 | 98.10 |
|
||
| ^1B1u | 3 | 1.4195090 | 38.62680 | 311546.211 | 96.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.9758743 | 26.55489 | 214179.640 | 99.57 |
|
||
| ^3B1u | 2 | 1.0242907 | 27.87237 | 224805.827 | 99.50 |
|
||
| ^3B1u | 3 | 1.3634697 | 37.10190 | 299247.017 | 99.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 1.0284353 | 27.98515 | 225715.452 | 97.52 |
|
||
| ^1B2g | 2 | 1.3304604 | 36.20367 | 292002.313 | 97.70 |
|
||
| ^1B2g | 3 | 1.5771894 | 42.91751 | 346153.060 | 92.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 1.0206473 | 27.77322 | 224006.180 | 99.36 |
|
||
| ^3B2g | 2 | 1.2749186 | 34.69230 | 279812.279 | 99.31 |
|
||
| ^3B2g | 3 | 1.5539400 | 42.28486 | 341050.414 | 97.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 1.0284353 | 27.98515 | 225715.452 | 97.52 |
|
||
| ^1B3g | 2 | 1.3304604 | 36.20367 | 292002.313 | 97.70 |
|
||
| ^1B3g | 3 | 1.5771894 | 42.91751 | 346153.060 | 92.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 1.0206473 | 27.77322 | 224006.180 | 99.36 |
|
||
| ^3B3g | 2 | 1.2749186 | 34.69230 | 279812.279 | 99.31 |
|
||
| ^3B3g | 3 | 1.5539400 | 42.28486 | 341050.414 | 97.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.0587074 | 28.80889 | 232359.417 | 98.35 |
|
||
| ^1Au | 2 | 1.0596608 | 28.83484 | 232568.665 | 98.29 |
|
||
| ^1Au | 3 | 1.8358944 | 49.95723 | 402932.239 | 0.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.0242815 | 27.87212 | 224803.809 | 99.50 |
|
||
| ^3Au | 2 | 1.0603439 | 28.85342 | 232718.582 | 99.43 |
|
||
| ^3Au | 3 | 1.8054983 | 49.13011 | 396261.077 | 0.02 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -196.5221075816
|
||
2 ^1Ag -196.3924747138
|
||
3 ^1Ag -196.2565985169
|
||
1 ^3Ag -196.6407435970
|
||
2 ^3Ag -196.5745141359
|
||
3 ^3Ag -196.3567403945
|
||
1 ^1B3u -197.0892774375
|
||
2 ^1B3u -196.3080863807
|
||
3 ^1B3u -196.1732877576
|
||
1 ^3B3u -197.1302027039
|
||
2 ^3B3u -196.3733202863
|
||
3 ^3B3u -196.2089535037
|
||
1 ^1B2u -197.0892774375
|
||
2 ^1B2u -196.3080863807
|
||
3 ^1B2u -196.1732877576
|
||
1 ^3B2u -197.1302027039
|
||
2 ^3B2u -196.3733202863
|
||
3 ^3B2u -196.2089535037
|
||
1 ^1B1g -196.5340181796
|
||
2 ^1B1g -196.5221074001
|
||
3 ^1B1g -196.1997670358
|
||
1 ^3B1g -196.5745256257
|
||
2 ^3B1g -196.5341004708
|
||
3 ^3B1g -196.2503492355
|
||
1 ^1B1u -196.8221349629
|
||
2 ^1B1u -196.7319275897
|
||
3 ^1B1u -196.4622886042
|
||
1 ^3B1u -196.9059233491
|
||
2 ^3B1u -196.8575068792
|
||
3 ^3B1u -196.5183278587
|
||
1 ^1B2g -196.8533623214
|
||
2 ^1B2g -196.5513371597
|
||
3 ^1B2g -196.3046081979
|
||
1 ^3B2g -196.8611503380
|
||
2 ^3B2g -196.6068790385
|
||
3 ^3B2g -196.3278575653
|
||
1 ^1B3g -196.8533623214
|
||
2 ^1B3g -196.5513371597
|
||
3 ^1B3g -196.3046081979
|
||
1 ^3B3g -196.8611503380
|
||
2 ^3B3g -196.6068790385
|
||
3 ^3B3g -196.3278575653
|
||
1 ^1Au -196.8230901887
|
||
2 ^1Au -196.8221367847
|
||
3 ^1Au -196.0459032224
|
||
1 ^3Au -196.8575160739
|
||
2 ^3Au -196.8214537151
|
||
3 ^3Au -196.0762992731
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1101.609 202.159
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:02:49 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 18 minutes 22 seconds
|
||
Total wall time used in DALTON: 3 minutes 22 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:02:49 2019
|
||
Host name : nazare020.cluster
|