18419 lines
872 KiB
Plaintext
18419 lines
872 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 09:17:43 2019
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Host name : nazare089.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.300
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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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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 0.65000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| 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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|
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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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|
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* Direct product table
|
||
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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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
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||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
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||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.687930 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.687930
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.313465 0.000000 1.000000 0.000000
|
||
IC 3.313465 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 152522.82 MHz ( 5.087614 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 37.692307692308 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.39 seconds
|
||
Total CPU time used in HERMIT: 0.41 seconds
|
||
Total wall time used in HERMIT: 0.10 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.939387 -1.439101 -0.315847
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.744600
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.744600
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.733567 -0.770915 -0.078782
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.272800
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.272800
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:17:43 2019
|
||
Host name : nazare089.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -106.678288126 5.37D+00 -1.07D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.959561
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -107.563769982 1.57D+00 -8.85D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.914280
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -107.634504069 2.21D-01 -7.07D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.933532
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -107.638436833 5.21D-02 -3.93D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.933948
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -107.638704124 5.02D-03 -2.67D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934081
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -107.638706589 6.15D-04 -2.47D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934093
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -107.638706625 6.55D-05 -3.55D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934092
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -107.638706625 6.11D-06 -4.61D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934092
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -107.638706625 6.29D-07 -2.25D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -107.638706625320 6.29D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.62562279 -1.65320955 -0.66020929 0.43547473 0.50511175
|
||
1.06412642 1.50312840 1.99011527 3.54424098 4.01548866
|
||
4.33685584 4.99866777 6.03816622 8.60579114 12.01600700
|
||
12.91862500
|
||
|
||
2 B3u -0.89036483 0.44588149 1.60198163 2.28633055 3.83966785
|
||
4.47717065 5.26089356 6.56247944
|
||
|
||
3 B2u -0.89036483 0.44588149 1.60198163 2.28633055 3.83966785
|
||
4.47717065 5.26089356 6.56247944
|
||
|
||
4 B1g 1.06412642 4.01548866 4.99866777
|
||
|
||
5 B1u -15.51731148 -0.61892816 0.43022103 0.83033876 1.65873346
|
||
1.67618191 2.08490963 3.74202759 4.67332230 4.75199271
|
||
5.81448606 6.72866698 6.79424308 11.99564152 12.65305397
|
||
54.56802508
|
||
|
||
6 B2g 0.37025519 0.88667069 2.00237161 3.83274470 4.88392053
|
||
4.93333758 7.02652379 9.94490936
|
||
|
||
7 B3g 0.37025519 0.88667069 2.00237161 3.83274470 4.88392053
|
||
4.93333758 7.02652379 9.94490936
|
||
|
||
8 Au 1.65873346 4.67332230 6.79424308
|
||
|
||
E(LUMO) : 0.37025519 au (symmetry 7)
|
||
- E(HOMO) : -0.61892816 au (symmetry 5)
|
||
------------------------------------------
|
||
gap : 0.98918336 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.167 0.033
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -107.638706625320
|
||
@ Nuclear repulsion: 37.692307692308
|
||
@ Electronic energy: -145.331014317627
|
||
|
||
@ Final gradient norm: 0.000000629478
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:17:43 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7035 -0.0584 0.0159 -0.1001 -0.0508 0.0000 0.0841
|
||
2 N :s 0.0156 0.7443 0.1238 -0.1050 -0.2642 0.0000 0.7320
|
||
3 N :s -0.0003 -0.0729 0.0263 0.5038 -0.4553 -0.0000 -1.4393
|
||
4 N :s -0.0080 -0.2058 0.2491 -1.9493 0.4369 -0.0000 1.1539
|
||
5 N :pz -0.0223 -0.6541 0.8709 0.2464 0.1981 -0.0000 -0.3812
|
||
6 N :pz 0.0181 0.3354 -0.2711 0.0595 0.2141 0.0000 0.3261
|
||
7 N :pz 0.0078 0.2107 -0.1593 -0.0974 -2.1295 0.0000 -1.6313
|
||
8 N :dxx -0.0021 -0.0101 0.0116 0.0668 -0.0214 -0.0022 -0.1292
|
||
9 N :dyy -0.0021 -0.0101 0.0116 0.0668 -0.0214 0.0022 -0.1292
|
||
10 N :dzz 0.0020 0.0188 -0.0146 0.0617 -0.0080 -0.0000 -0.0047
|
||
11 N :dxx 0.0002 -0.0153 0.0030 0.3699 -0.2142 -0.2722 -0.8054
|
||
12 N :dyy 0.0002 -0.0153 0.0030 0.3699 -0.2142 0.2722 -0.8054
|
||
13 N :dzz -0.0017 -0.0402 0.0206 0.5040 0.0832 -0.0000 0.3694
|
||
14 N :fxxz -0.0001 -0.0115 0.0070 -0.0119 -0.0204 0.0006 -0.0113
|
||
15 N :fyyz -0.0001 -0.0115 0.0070 -0.0119 -0.0204 -0.0006 -0.0113
|
||
16 N :fzzz -0.0012 -0.0159 0.0120 -0.0165 -0.0672 -0.0000 -0.1429
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.5762 0.0268 0.0000 0.2042 0.0000 1.4086
|
||
2 N :s -2.5988 -0.2309 0.0000 0.7843 0.0000 4.3456
|
||
3 N :s -0.0166 -1.7548 -0.0000 -1.7601 -0.0000 -1.9632
|
||
4 N :s -0.3236 0.8655 -0.0000 -0.1564 0.0000 -0.4316
|
||
5 N :pz -1.1484 1.8993 -0.0000 -0.2725 -0.0000 0.9083
|
||
6 N :pz 1.2662 -3.8649 0.0000 1.5075 -0.0000 -5.1356
|
||
7 N :pz -0.3915 -1.5500 0.0000 -0.6841 0.0000 -0.2107
|
||
8 N :dxx 0.0577 -0.1101 0.2373 0.0437 0.3238 -0.2590
|
||
9 N :dyy 0.0577 -0.1101 -0.2373 0.0437 -0.3238 -0.2590
|
||
10 N :dzz 0.1701 -0.2045 -0.0000 0.0195 -0.0000 -0.6931
|
||
11 N :dxx 0.3799 -0.6218 -0.1548 -0.2560 -0.0996 -0.7543
|
||
12 N :dyy 0.3799 -0.6218 0.1548 -0.2560 0.0996 -0.7543
|
||
13 N :dzz 1.1071 1.1072 -0.0000 0.4356 -0.0000 -0.0794
|
||
14 N :fxxz -0.1039 0.0673 -0.1909 -0.0362 0.2713 0.6471
|
||
15 N :fyyz -0.1039 0.0673 0.1909 -0.0362 -0.2713 0.6471
|
||
16 N :fzzz -0.2203 0.0531 -0.0000 -0.5831 -0.0000 0.6053
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.7703 -0.0883 -0.2343 -2.4544 -0.0000 -0.3717 -0.2281
|
||
2 N :px -0.1100 -0.8390 1.0761 4.0468 0.0000 1.2718 3.7925
|
||
3 N :px -0.1695 0.7801 -0.1913 0.2656 -0.0000 -0.0515 -0.3418
|
||
4 N :dxz -0.0413 0.0310 -0.0167 0.0723 -0.0000 -0.7283 0.0799
|
||
5 N :dxz -0.0286 -0.0030 0.9587 -0.1560 0.0000 0.7093 -0.1170
|
||
6 N :fxxx -0.0007 0.0635 -0.0353 -0.2897 -0.1221 -0.0650 -0.6085
|
||
7 N :fxyy -0.0007 0.0635 -0.0353 -0.2897 0.3663 -0.0650 -0.6085
|
||
8 N :fxzz 0.0061 0.0751 -0.1027 -0.4018 -0.0000 -0.3604 -0.5880
|
||
|
||
Orbital 8
|
||
1 N :px -2.5468
|
||
2 N :px 2.4378
|
||
3 N :px 0.7426
|
||
4 N :dxz -0.0290
|
||
5 N :dxz -0.6053
|
||
6 N :fxxx -0.3576
|
||
7 N :fxyy -0.3576
|
||
8 N :fxzz 0.5819
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.7703 -0.0883 -0.2343 -2.4544 -0.0000 -0.3717 -0.2281
|
||
2 N :py -0.1100 -0.8390 1.0761 4.0468 0.0000 1.2718 3.7925
|
||
3 N :py -0.1695 0.7801 -0.1913 0.2656 0.0000 -0.0515 -0.3418
|
||
4 N :dyz -0.0413 0.0310 -0.0167 0.0723 -0.0000 -0.7283 0.0799
|
||
5 N :dyz -0.0286 -0.0030 0.9587 -0.1560 0.0000 0.7093 -0.1170
|
||
6 N :fxxy -0.0007 0.0635 -0.0353 -0.2897 0.3663 -0.0650 -0.6085
|
||
7 N :fyyy -0.0007 0.0635 -0.0353 -0.2897 -0.1221 -0.0650 -0.6085
|
||
8 N :fyzz 0.0061 0.0751 -0.1027 -0.4018 -0.0000 -0.3604 -0.5880
|
||
|
||
Orbital 8
|
||
1 N :py -2.5468
|
||
2 N :py 2.4378
|
||
3 N :py 0.7426
|
||
4 N :dyz -0.0290
|
||
5 N :dyz -0.6053
|
||
6 N :fxxy -0.3576
|
||
7 N :fyyy -0.3576
|
||
8 N :fyzz 0.5819
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy 0.0044 -0.4746 0.6477
|
||
2 N :dxy 0.5443 0.3096 -0.1991
|
||
3 N :fxyz -0.0013 0.3818 0.5426
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7067 -0.0006 0.0122 -0.1034 -0.0000 0.0015 -0.2444
|
||
2 N :s -0.0062 0.5607 0.2975 -0.1851 -0.0000 -0.3475 -1.4019
|
||
3 N :s 0.0106 -0.0106 -0.0171 0.9329 -0.0000 0.0375 2.1272
|
||
4 N :s -0.0065 -0.0547 22.2397 -46.3301 0.0000 16.8188 -32.0546
|
||
5 N :pz -0.0160 0.4017 0.1041 0.1892 0.0000 -0.2207 -0.5154
|
||
6 N :pz 0.0114 -0.0252 0.0571 1.2677 0.0000 0.8692 -0.0553
|
||
7 N :pz 0.0065 0.0338 -6.7563 11.1682 -0.0000 -4.5421 7.2397
|
||
8 N :dxx -0.0003 0.0017 0.0112 0.0979 0.0011 0.0185 0.1986
|
||
9 N :dyy -0.0003 0.0017 0.0112 0.0979 -0.0011 0.0185 0.1986
|
||
10 N :dzz 0.0018 -0.0002 -0.0230 0.0914 -0.0000 -0.0499 0.2500
|
||
11 N :dxx 0.0012 0.0076 -0.1308 1.0521 0.6882 -0.4163 2.0193
|
||
12 N :dyy 0.0012 0.0076 -0.1308 1.0521 -0.6882 -0.4163 2.0193
|
||
13 N :dzz 0.0015 0.0013 0.0547 0.7272 -0.0000 0.5029 1.5220
|
||
14 N :fxxz -0.0005 0.0019 -0.0266 -0.0051 -0.0705 -0.1029 0.0667
|
||
15 N :fyyz -0.0005 0.0019 -0.0266 -0.0051 0.0705 -0.1029 0.0667
|
||
16 N :fzzz -0.0007 0.0014 -0.0318 -0.0052 0.0000 -0.1080 0.0280
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1875 -0.0000 0.3354 0.0574 0.2441
|
||
2 N :s -1.1383 -0.0000 0.5691 -0.1091 0.3635
|
||
3 N :s 1.6795 -0.0000 -4.9686 1.3097 -4.8281
|
||
4 N :s -16.8727 0.0000 13.4082 8.1949 16.0519
|
||
5 N :pz 1.9758 0.0000 -0.9175 0.0064 0.5329
|
||
6 N :pz -4.4306 0.0000 4.8660 -2.1809 9.5164
|
||
7 N :pz 3.4735 -0.0000 -2.1381 -1.9858 -3.7449
|
||
8 N :dxx -0.0857 -0.1755 -0.4287 -0.0781 -0.1486
|
||
9 N :dyy -0.0857 0.1755 -0.4287 -0.0781 -0.1486
|
||
10 N :dzz 0.6757 -0.0000 -0.6662 0.0937 -1.2358
|
||
11 N :dxx 1.2735 0.5606 -1.7638 -0.3364 -1.9625
|
||
12 N :dyy 1.2735 -0.5606 -1.7638 -0.3364 -1.9625
|
||
13 N :dzz 0.6797 -0.0000 -2.3184 0.4220 -2.0421
|
||
14 N :fxxz 0.4705 -0.4684 -0.2948 0.8523 -1.2863
|
||
15 N :fyyz 0.4705 0.4684 -0.2948 0.8523 -1.2863
|
||
16 N :fzzz 0.3537 -0.0000 -0.0166 -0.0662 -0.9572
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.4123 -0.5418 -0.6503 -2.9958 -0.0000 0.8966 -1.9342
|
||
2 N :px 0.2151 0.4854 -5.0143 10.0145 0.0000 2.3585 14.7865
|
||
3 N :px 1.7538 2.3899 -1.7189 1.4620 0.0000 0.7069 0.5784
|
||
4 N :dxz 0.0054 -0.0641 0.2100 -0.5681 -0.0000 -0.0403 -1.2591
|
||
5 N :dxz -0.2691 -0.9847 3.4547 -3.2258 -0.0000 -1.9513 -3.5734
|
||
6 N :fxxx 0.0079 0.0140 0.0740 -0.2985 -0.1859 -0.0762 -1.0960
|
||
7 N :fxyy 0.0079 0.0140 0.0740 -0.2985 0.5577 -0.0762 -1.0960
|
||
8 N :fxzz 0.0288 0.0884 -0.1693 0.1093 0.0000 0.6907 -0.2756
|
||
|
||
Orbital 8
|
||
1 N :px 4.9979
|
||
2 N :px -7.5508
|
||
3 N :px -0.8599
|
||
4 N :dxz -1.7514
|
||
5 N :dxz 0.0739
|
||
6 N :fxxx 0.6963
|
||
7 N :fxyy 0.6963
|
||
8 N :fxzz 1.2832
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.4123 -0.5418 -0.6503 -2.9958 0.0000 0.8966 -1.9342
|
||
2 N :py 0.2151 0.4854 -5.0143 10.0145 -0.0000 2.3585 14.7865
|
||
3 N :py 1.7538 2.3899 -1.7189 1.4620 -0.0000 0.7069 0.5784
|
||
4 N :dyz 0.0054 -0.0641 0.2100 -0.5681 0.0000 -0.0403 -1.2591
|
||
5 N :dyz -0.2691 -0.9847 3.4547 -3.2258 0.0000 -1.9513 -3.5734
|
||
6 N :fxxy 0.0079 0.0140 0.0740 -0.2985 0.5577 -0.0762 -1.0960
|
||
7 N :fyyy 0.0079 0.0140 0.0740 -0.2985 -0.1859 -0.0762 -1.0960
|
||
8 N :fyzz 0.0288 0.0884 -0.1693 0.1093 -0.0000 0.6907 -0.2756
|
||
|
||
Orbital 8
|
||
1 N :py 4.9979
|
||
2 N :py -7.5508
|
||
3 N :py -0.8599
|
||
4 N :dyz -1.7514
|
||
5 N :dyz 0.0739
|
||
6 N :fxxy 0.6963
|
||
7 N :fyyy 0.6963
|
||
8 N :fyzz 1.2832
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy 0.0022 -0.3510 1.1018
|
||
2 N :dxy 1.3764 1.1213 0.5240
|
||
3 N :fxyz -0.1410 -0.9369 -1.3001
|
||
|
||
Total CPU time used in SIRIUS : 0.21 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:17:43 2019
|
||
Host name : nazare089.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6256
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5173
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -107.9410739070533651
|
||
Iter. 1: Coupled cluster CC2 energy : -107.9410620050558123
|
||
Iter. 2: Coupled cluster CC2 energy : -107.9421346412554925
|
||
Iter. 3: Coupled cluster CC2 energy : -107.9421955990767259
|
||
Iter. 4: Coupled cluster CC2 energy : -107.9421767059080395
|
||
Iter. 5: Coupled cluster CC2 energy : -107.9421769621499294
|
||
Iter. 6: Coupled cluster CC2 energy : -107.9421774927523217
|
||
Iter. 7: Coupled cluster CC2 energy : -107.9421774888983947
|
||
|
||
CC2 energy converged to within 0.10D-07 is -107.942177488898
|
||
Final 2-norm of the CC vector function: 2.07430156D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -107.6387066253
|
||
|
||
Total MP2 energy: -107.9410739071
|
||
|
||
Total CC2 energy: -107.9421774889
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7290939649 19.8396560030
|
||
2 0.7503374296 20.4177200840
|
||
3 0.8173506675 22.2412430471
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.213083524037685
|
||
@@ 1 2 -107.191840059298201
|
||
@@ 1 3 -107.124826821417571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4040 %
|
||
|
||
Double Excitation Contribution : 3.5960 %
|
||
|
||
||T1||/||T2|| : 5.1777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.621949 |
|
||
| 1 1 | 2 2 | 15 | | 0.278576 |
|
||
| 5 5 | 1 1 | 41 | | 0.701067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.039685 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.039744 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.038345 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.039744 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.038345 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.042900 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | 0.039378 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.042900 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | 0.039378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196371
|
||
|
||
Printed all double excitations greater than 0.037926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9891 %
|
||
|
||
Double Excitation Contribution : 3.0109 %
|
||
|
||
||T1||/||T2|| : 5.6756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.750994 |
|
||
| 5 5 | 1 1 | 41 | | 0.605558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.042133 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.065416 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.035272 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.041243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.196966
|
||
|
||
Printed all double excitations greater than 0.034704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8779 %
|
||
|
||
Double Excitation Contribution : 4.1221 %
|
||
|
||
||T1||/||T2|| : 4.8228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.921813 |
|
||
| 5 5 | 1 1 | 41 | | -0.267638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.066624 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.043841 |
|
||
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.043062 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.052489 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.047920 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.052489 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.047920 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.043016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.195835
|
||
|
||
Printed all double excitations greater than 0.040606
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6444038648 17.5351211507
|
||
2 0.7146524523 19.4466824550
|
||
3 0.8039453256 21.8764651384
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.297773624124460
|
||
@@ 1 2 -107.227525036639420
|
||
@@ 1 3 -107.138232163308203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1783 % / 0.3565 %
|
||
|
||
||T1||/||T2|| : 13.6372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.700812 |
|
||
| 1 1 | 2 2 | 15 | | 0.210716 |
|
||
| 5 5 | 1 1 | 41 | | 0.654528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003047 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.004079 |
|
||
| 1 1 1 1 | 1 1 2 1 | 14 1 | (-) 92 | -0.004386 |
|
||
| 1 1 1 1 | 2 1 2 1 | 15 1 | (-) 106 | -0.003904 |
|
||
| 1 1 1 1 | 4 1 2 1 | 17 1 | (-) 137 | 0.003734 |
|
||
| 1 1 1 1 | 5 1 2 1 | 18 1 | (+) 154 | 0.003733 |
|
||
| 1 1 1 1 | 6 1 2 1 | 19 1 | (-) 172 | -0.003086 |
|
||
| 1 1 1 1 | 1 2 2 1 | 14 2 | (-) 93 | 0.003489 |
|
||
| 1 1 1 1 | 1 4 2 1 | 14 4 | (-) 95 | -0.005044 |
|
||
| 1 1 1 1 | 5 1 2 2 | 18 14 | (-) 167 | -0.009484 |
|
||
| 1 1 1 1 | 5 2 2 2 | 18 15 | (-) 168 | -0.003939 |
|
||
| 2 1 2 1 | 1 1 1 1 | 27 1 | (+) 352 | 0.004149 |
|
||
| 2 1 2 1 | 1 1 1 1 | 27 1 | (-) 352 | 0.004982 |
|
||
| 2 1 2 1 | 3 1 1 1 | 29 1 | (-) 407 | 0.003781 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.012372 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.011154 |
|
||
| 2 1 2 1 | 3 1 1 2 | 29 14 | (+) 420 | -0.005961 |
|
||
| 2 1 2 1 | 3 1 1 2 | 29 14 | (-) 420 | -0.006010 |
|
||
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.006219 |
|
||
| 2 1 2 1 | 1 3 1 2 | 27 16 | (+) 367 | 0.003765 |
|
||
| 3 1 3 1 | 1 1 1 1 | 34 1 | (+) 562 | 0.004149 |
|
||
| 3 1 3 1 | 1 1 1 1 | 34 1 | (-) 562 | 0.004982 |
|
||
| 3 1 3 1 | 3 1 1 1 | 36 1 | (-) 631 | 0.003781 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.012372 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.011154 |
|
||
| 3 1 3 1 | 3 1 1 2 | 36 14 | (+) 644 | -0.005961 |
|
||
| 3 1 3 1 | 3 1 1 2 | 36 14 | (-) 644 | -0.006010 |
|
||
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.006219 |
|
||
| 3 1 3 1 | 1 3 1 2 | 34 16 | (+) 577 | -0.003765 |
|
||
| 5 1 5 1 | 1 1 1 1 | 41 1 | (+) 821 | -0.003803 |
|
||
| 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | -0.003981 |
|
||
| 5 1 5 1 | 4 1 1 1 | 44 1 | (+) 947 | 0.003930 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.010620 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.003431 |
|
||
| 5 1 5 1 | 2 1 1 2 | 42 14 | (+) 875 | 0.004142 |
|
||
| 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | 0.008960 |
|
||
| 5 1 5 1 | 5 1 1 2 | 45 14 | (-) 1004 | -0.007949 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | 0.008096 |
|
||
| 5 1 5 1 | 2 2 1 2 | 42 15 | (-) 876 | 0.003029 |
|
||
| 5 1 5 1 | 1 4 1 2 | 41 17 | (+) 837 | -0.004083 |
|
||
| 5 1 5 1 | 1 5 1 2 | 41 18 | (-) 838 | 0.008533 |
|
||
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | -0.010131 |
|
||
| 5 2 5 2 | 1 1 1 1 | 41 27 | (-) 847 | 0.008145 |
|
||
| 5 2 5 2 | 1 3 1 1 | 41 29 | (+) 849 | -0.003183 |
|
||
| 5 2 5 2 | 1 3 1 1 | 41 29 | (-) 849 | 0.003414 |
|
||
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | -0.010131 |
|
||
| 5 3 5 3 | 1 1 1 1 | 41 34 | (-) 854 | 0.008145 |
|
||
| 5 3 5 3 | 1 3 1 1 | 41 36 | (+) 856 | -0.003183 |
|
||
| 5 3 5 3 | 1 3 1 1 | 41 36 | (-) 856 | 0.003414 |
|
||
| 5 5 5 5 | 2 1 1 1 | 42 41 | (-) 902 | 0.008748 |
|
||
| 5 5 5 5 | 5 1 1 1 | 45 41 | (-) 1031 | -0.006940 |
|
||
| 1 2 2 1 | 3 1 1 2 | 17 8 | (-) 1629 | -0.004000 |
|
||
| 4 2 3 1 | 1 1 1 2 | 28 8 | (+) 1871 | 0.003765 |
|
||
| 4 2 3 1 | 1 1 1 2 | 28 8 | (-) 1871 | 0.004000 |
|
||
| 6 2 5 1 | 1 1 1 2 | 31 8 | (+) 1958 | 0.005641 |
|
||
| 6 2 5 1 | 1 1 1 2 | 31 8 | (-) 1958 | 0.005818 |
|
||
| 6 2 5 1 | 2 1 1 2 | 32 8 | (-) 1989 | -0.004288 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.006247 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.006737 |
|
||
| 6 1 5 2 | 2 1 1 1 | 32 15 | (+) 1996 | 0.006997 |
|
||
| 6 1 5 2 | 2 1 1 1 | 32 15 | (-) 1996 | -0.004696 |
|
||
| 6 1 5 2 | 3 1 1 1 | 33 15 | (+) 2028 | 0.003212 |
|
||
| 6 6 5 5 | 2 1 1 1 | 32 31 | (-) 2012 | -0.003697 |
|
||
| 4 3 2 1 | 1 1 1 2 | 15 8 | (+) 2339 | 0.003765 |
|
||
| 4 3 2 1 | 1 1 1 2 | 15 8 | (-) 2339 | 0.004000 |
|
||
| 1 3 3 1 | 3 1 1 2 | 20 8 | (-) 2424 | 0.004000 |
|
||
| 7 3 5 1 | 1 1 1 2 | 31 8 | (+) 2699 | 0.005641 |
|
||
| 7 3 5 1 | 1 1 1 2 | 31 8 | (-) 2699 | 0.005818 |
|
||
| 7 3 5 1 | 2 1 1 2 | 32 8 | (-) 2730 | -0.004288 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.006247 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.006737 |
|
||
| 7 1 5 3 | 2 1 1 1 | 32 18 | (+) 2740 | 0.006997 |
|
||
| 7 1 5 3 | 2 1 1 1 | 32 18 | (-) 2740 | -0.004696 |
|
||
| 7 1 5 3 | 3 1 1 1 | 33 18 | (+) 2772 | 0.003212 |
|
||
| 7 7 5 5 | 2 1 1 1 | 32 31 | (-) 2753 | -0.003697 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 3378 | 0.005596 |
|
||
| 5 5 1 1 | 5 1 2 2 | 19 15 | (-) 3429 | -0.005328 |
|
||
| 5 5 1 1 | 6 1 2 2 | 20 15 | (-) 3448 | 0.003862 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.003788 |
|
||
| 6 5 2 1 | 2 1 1 1 | 30 1 | (-) 3679 | -0.004340 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.003912 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.008132 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | (+) 3693 | -0.006091 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | (-) 3693 | -0.009237 |
|
||
| 6 5 2 1 | 3 1 1 2 | 31 15 | (+) 3723 | -0.003115 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.003788 |
|
||
| 7 5 3 1 | 2 1 1 1 | 38 1 | (-) 3947 | -0.004340 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.003912 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.008132 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | (+) 3961 | -0.006091 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | (-) 3961 | -0.009237 |
|
||
| 7 5 3 1 | 3 1 1 2 | 39 15 | (+) 3999 | -0.003115 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.003974 |
|
||
| 1 5 5 1 | 2 1 1 2 | 46 15 | (-) 4293 | -0.003357 |
|
||
| 1 5 5 1 | 4 1 1 2 | 48 15 | (-) 4386 | 0.003943 |
|
||
| 1 5 5 1 | 5 1 1 2 | 49 15 | (-) 4434 | -0.004383 |
|
||
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | -0.006587 |
|
||
| 1 5 5 1 | 1 4 1 2 | 45 18 | (-) 4251 | -0.003625 |
|
||
| 1 5 5 1 | 1 5 1 2 | 45 19 | (-) 4252 | 0.006571 |
|
||
| 1 5 5 1 | 1 6 1 2 | 45 20 | (-) 4253 | -0.004791 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.010553 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.011303 |
|
||
| 1 6 5 2 | 1 3 1 1 | 45 31 | (-) 4264 | 0.003268 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.010553 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.011303 |
|
||
| 1 7 5 3 | 1 3 1 1 | 45 39 | (-) 4272 | 0.003268 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.003816 |
|
||
| 1 1 5 5 | 4 1 1 1 | 48 45 | (-) 4416 | 0.005680 |
|
||
| 1 1 5 5 | 5 1 1 1 | 49 45 | (-) 4464 | -0.004852 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.005264 |
|
||
| 5 6 2 1 | 1 2 1 2 | 17 10 | (-) 5042 | 0.004754 |
|
||
| 2 5 5 2 | 2 1 1 1 | 35 17 | (-) 5508 | 0.003212 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.005264 |
|
||
| 5 7 3 1 | 1 2 1 2 | 20 10 | (-) 5916 | 0.004754 |
|
||
| 3 5 5 3 | 2 1 1 1 | 35 20 | (-) 6331 | 0.003212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199464
|
||
|
||
|
||
Printed all double excitations greater than 0.002925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7684 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3608 % / 0.8709 %
|
||
|
||
||T1||/||T2|| : 8.9550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.671634 |
|
||
| 1 1 | 2 2 | 15 | | -0.402429 |
|
||
| 5 5 | 1 1 | 41 | | -0.603430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.028734 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.024188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198765
|
||
|
||
|
||
Printed all double excitations greater than 0.022196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4376 % / 1.0443 %
|
||
|
||
||T1||/||T2|| : 8.1534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.881593 |
|
||
| 5 5 | 1 1 | 41 | | -0.418355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.030989 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.025715 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.025715 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.025678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198513
|
||
|
||
|
||
Printed all double excitations greater than 0.024347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6398075433 17.4100488820
|
||
2 0.7236419841 19.6913000598
|
||
3 0.9507387852 25.8709183662
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.302369945567008
|
||
@@ 2 2 -107.218535504800016
|
||
@@ 2 3 -106.991438703742148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8498 %
|
||
|
||
Double Excitation Contribution : 3.1502 %
|
||
|
||
||T1||/||T2|| : 5.5447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.970438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.039488 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.062015 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.047772 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.047648 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.046000 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.049036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.196825
|
||
|
||
Printed all double excitations greater than 0.035498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4896 %
|
||
|
||
Double Excitation Contribution : 3.5104 %
|
||
|
||
||T1||/||T2|| : 5.2428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.976817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.074256 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.039663 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047446 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.046415 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.045221 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.046959 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.045378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196458
|
||
|
||
Printed all double excitations greater than 0.037472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8987 %
|
||
|
||
Double Excitation Contribution : 3.1013 %
|
||
|
||
||T1||/||T2|| : 5.5897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.975433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.045415 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.065959 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.052197 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.042438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.196874
|
||
|
||
Printed all double excitations greater than 0.035221
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5496166664 14.9558302763
|
||
2 0.7073880545 19.2490081371
|
||
3 0.9365597185 25.4850863362
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.392560822545647
|
||
@@ 2 2 -107.234789434379294
|
||
@@ 2 3 -107.005617770378322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1764 % / 0.5277 %
|
||
|
||
||T1||/||T2|| : 11.8753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.956998 |
|
||
| 6 5 | 2 1 | 32 | | -0.253517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019655 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.021171 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021045 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.020217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.016782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2862 % / 0.7551 %
|
||
|
||
||T1||/||T2|| : 9.7489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.981886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.021496 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.023178 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.023518 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.022254 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.023457 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.022519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198956
|
||
|
||
|
||
Printed all double excitations greater than 0.020408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3245 % / 0.7160 %
|
||
|
||
||T1||/||T2|| : 9.7521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.969650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.026939 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (+) 790 | -0.020950 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.025647 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (+) 797 | 0.021299 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.020752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.198957
|
||
|
||
|
||
Printed all double excitations greater than 0.020401
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6398075433 17.4100488820
|
||
2 0.7236419841 19.6913000598
|
||
3 0.9507387852 25.8709183662
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.302369945567008
|
||
@@ 3 2 -107.218535504800016
|
||
@@ 3 3 -106.991438703742176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8498 %
|
||
|
||
Double Excitation Contribution : 3.1502 %
|
||
|
||
||T1||/||T2|| : 5.5447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.970438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.039488 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.047648 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.046000 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.062015 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.047772 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.049036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.196825
|
||
|
||
Printed all double excitations greater than 0.035498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4896 %
|
||
|
||
Double Excitation Contribution : 3.5104 %
|
||
|
||
||T1||/||T2|| : 5.2428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.976817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.074256 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.039663 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047446 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.046959 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.045378 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.046415 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.045221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196458
|
||
|
||
Printed all double excitations greater than 0.037472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8987 %
|
||
|
||
Double Excitation Contribution : 3.1013 %
|
||
|
||
||T1||/||T2|| : 5.5897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.975433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.065959 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.042438 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.045415 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.052197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.196874
|
||
|
||
Printed all double excitations greater than 0.035221
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5496166664 14.9558302763
|
||
2 0.7073880545 19.2490081371
|
||
3 0.9365597185 25.4850863362
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.392560822545647
|
||
@@ 3 2 -107.234789434379294
|
||
@@ 3 3 -107.005617770378336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1764 % / 0.5277 %
|
||
|
||
||T1||/||T2|| : 11.8753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.956998 |
|
||
| 7 5 | 2 1 | 32 | | -0.253517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.021171 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021045 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019655 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.020217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.016782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2862 % / 0.7551 %
|
||
|
||
||T1||/||T2|| : 9.7489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.981886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.021496 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.023178 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.023457 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.022519 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.023518 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.022254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198956
|
||
|
||
|
||
Printed all double excitations greater than 0.020408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3245 % / 0.7160 %
|
||
|
||
||T1||/||T2|| : 9.7521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.969650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.026939 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (+) 959 | 0.021299 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.020752 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.025647 |
|
||
| 4 1 1 2 | 3 9 1 1 | 3 23 | (+) 2561 | 0.020950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.198957
|
||
|
||
|
||
Printed all double excitations greater than 0.020401
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9576251255 26.0583052181
|
||
2 0.9615686207 26.1656131812
|
||
3 1.2387776629 33.7088549362
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.984552363435441
|
||
@@ 4 2 -106.980608868232366
|
||
@@ 4 3 -106.703399825987503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1552 %
|
||
|
||
Double Excitation Contribution : 2.8448 %
|
||
|
||
||T1||/||T2|| : 5.8440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.695654 |
|
||
| 3 2 | 1 1 | 7 | | 0.695654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.044385 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041051 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.034620 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.034620 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041051 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.044385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.197135
|
||
|
||
Printed all double excitations greater than 0.033733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2465 %
|
||
|
||
Double Excitation Contribution : 2.7535 %
|
||
|
||
||T1||/||T2|| : 5.9428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.696049 |
|
||
| 3 2 | 1 1 | 7 | | 0.696049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.038618 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.038618 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.034643 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.034643 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.038618 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.038618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.197227
|
||
|
||
Printed all double excitations greater than 0.033188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9170 %
|
||
|
||
Double Excitation Contribution : 3.0830 %
|
||
|
||
||T1||/||T2|| : 5.6068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.981519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.043049 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.035952 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.043930 |
|
||
| 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.043068 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.043930 |
|
||
| 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.043068 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | 0.043833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.196893
|
||
|
||
Printed all double excitations greater than 0.035117
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9438241275 25.6827609598
|
||
2 0.9629871990 26.2042146620
|
||
3 1.2207033950 33.2170290867
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.998353361407226
|
||
@@ 4 2 -106.979190289871767
|
||
@@ 4 3 -106.721474093937971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2365 % / 0.6168 %
|
||
|
||
||T1||/||T2|| : 10.7793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.701696 |
|
||
| 3 2 | 1 1 | 7 | | 0.701696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007253 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.004550 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.004098 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.004180 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005314 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008162 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005446 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.004853 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005354 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.007868 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.004199 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007056 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.008564 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.005896 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005314 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008162 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.004853 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005446 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.004550 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.004098 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007253 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.004180 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | 0.004056 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.005798 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008213 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.005798 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004056 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.008027 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.009269 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.004987 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005354 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.007868 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.008564 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.004199 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007056 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.005896 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.008027 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.009269 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.004987 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.006035 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (-) 1770 | 0.004629 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | 0.003734 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.004433 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.007189 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.005101 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017979 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005527 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005944 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005245 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007278 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016304 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.010755 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.017161 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.010616 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.010914 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (+) 1785 | -0.004019 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005764 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006753 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007560 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009760 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007764 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.012218 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.015615 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007163 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.009375 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005797 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.010755 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.017161 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.010616 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.010914 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (+) 2163 | -0.004019 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005764 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005245 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.007278 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006753 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007560 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.012218 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.015615 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.007163 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.009375 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005797 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005527 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005944 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.006035 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (-) 2148 | 0.004629 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | -0.003734 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004433 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.007189 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.005101 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016304 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007764 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017979 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.009760 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.007498 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.005563 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.007498 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.005563 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004044 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004044 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.004664 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.004078 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.003723 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.004664 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.004078 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.003723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199145
|
||
|
||
|
||
Printed all double excitations greater than 0.003695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0667 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2456 % / 0.6878 %
|
||
|
||
||T1||/||T2|| : 10.3026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.702554 |
|
||
| 3 2 | 1 1 | 7 | | 0.702554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.021199 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.021199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199064
|
||
|
||
|
||
Printed all double excitations greater than 0.019322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1453 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2135 % / 0.6412 %
|
||
|
||
||T1||/||T2|| : 10.7705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.990274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.021533 |
|
||
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.021323 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.021533 |
|
||
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.021323 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.021662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199143
|
||
|
||
|
||
Printed all double excitations greater than 0.018490
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7014710007 19.0879969129
|
||
2 0.7315548464 19.9066199960
|
||
3 0.8025539898 21.8386049654
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.240706488173331
|
||
@@ 5 2 -107.210622642499743
|
||
@@ 5 3 -107.139623499108808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7876 %
|
||
|
||
Double Excitation Contribution : 3.2124 %
|
||
|
||
||T1||/||T2|| : 5.4890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.913838 |
|
||
| 5 1 | 1 2 | 15 | | 0.279857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.036619 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.041037 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.041037 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.037824 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.085847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.196761
|
||
|
||
Printed all double excitations greater than 0.035846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1977 %
|
||
|
||
Double Excitation Contribution : 3.8023 %
|
||
|
||
||T1||/||T2|| : 5.0299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.267449 |
|
||
| 1 5 | 2 1 | 46 | | 0.452387 |
|
||
| 5 1 | 1 2 | 15 | | 0.825090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.043878 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.051076 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.073408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196161
|
||
|
||
Printed all double excitations greater than 0.038999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9428 %
|
||
|
||
Double Excitation Contribution : 4.0572 %
|
||
|
||
||T1||/||T2|| : 4.8629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.869407 |
|
||
| 5 1 | 1 2 | 15 | | -0.414055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.045845 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.052661 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.052661 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.045845 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.071264 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.051157 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.043866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.195901
|
||
|
||
Printed all double excitations greater than 0.040285
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6401757425 17.4200680898
|
||
2 0.7151618215 19.4605430978
|
||
3 0.7777648522 21.1640582190
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.302001746445654
|
||
@@ 5 2 -107.227015667374459
|
||
@@ 5 3 -107.164412636671500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1479 % / 0.3890 %
|
||
|
||
||T1||/||T2|| : 13.6108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.812093 |
|
||
| 5 1 | 1 2 | 15 | | 0.513627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.003785 |
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003228 |
|
||
| 5 1 1 1 | 5 4 1 1 | 5 4 | (-) 176 | -0.002979 |
|
||
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003245 |
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003602 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 15 | (+) 800 | -0.003221 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.006748 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.006682 |
|
||
| 5 1 1 1 | 7 4 1 2 | 7 17 | (+) 919 | 0.003739 |
|
||
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004085 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006662 |
|
||
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.004333 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005209 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003228 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.005419 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004662 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.006746 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009661 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004363 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.003808 |
|
||
| 1 1 5 1 | 12 5 1 1 | 56 5 | (-) 284 | -0.003174 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009661 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004363 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.006795 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.007367 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.003619 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003903 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003713 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.005266 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005595 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003120 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004574 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.009373 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.013725 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009766 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.014555 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004035 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004231 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004574 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.009373 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.013725 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.005266 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009766 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.014555 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004035 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004231 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005595 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003903 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003713 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | -0.003120 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.010806 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004238 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.010806 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004238 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.005641 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.011197 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.008551 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.003207 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.005728 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | 0.003812 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.008227 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.004070 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.007197 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.003864 |
|
||
| 7 5 3 5 | 2 7 1 1 | 38 47 | (+) 2660 | -0.003039 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006571 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.005131 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.005353 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003222 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.006663 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004862 |
|
||
| 6 1 1 2 | 1 2 2 1 | 9 16 | (+) 3687 | -0.002993 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010110 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004246 |
|
||
| 8 1 3 2 | 2 6 1 1 | 32 20 | (+) 3870 | 0.003202 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004806 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003173 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003997 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003197 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003146 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005282 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.007431 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.004423 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.005072 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008308 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.004373 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.003752 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004226 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004623 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005282 |
|
||
| 8 6 3 5 | 3 2 1 1 | 33 32 | (+) 4351 | 0.003135 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.006663 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003222 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004862 |
|
||
| 7 1 1 3 | 3 2 1 1 | 3 19 | (+) 5321 | -0.002993 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010110 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004246 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004806 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003197 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.003146 |
|
||
| 5 1 3 3 | 7 6 1 1 | 26 23 | (+) 5504 | 0.003202 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003173 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003997 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.007431 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.004423 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.005072 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005282 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008308 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.004373 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.003752 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004226 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004623 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005282 |
|
||
| 3 7 5 5 | 3 2 1 1 | 36 32 | (+) 5874 | 0.003135 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004623 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.199462
|
||
|
||
|
||
Printed all double excitations greater than 0.002931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2899 % / 0.7911 %
|
||
|
||
||T1||/||T2|| : 9.5663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.536343 |
|
||
| 1 5 | 2 1 | 46 | | 0.531153 |
|
||
| 5 1 | 1 2 | 15 | | 0.642014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.024696 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.025607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.198916
|
||
|
||
|
||
Printed all double excitations greater than 0.020794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1975 % / 0.4155 %
|
||
|
||
||T1||/||T2|| : 12.7339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.659847 |
|
||
| 6 2 | 2 1 | 30 | | 0.232300 |
|
||
| 7 3 | 1 1 | 37 | | -0.659847 |
|
||
| 7 3 | 2 1 | 38 | | 0.232300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.006746 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011512 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.006243 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.010872 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.005386 |
|
||
| 5 2 1 2 | 3 2 2 1 | 17 28 | (-) 1556 | -0.005374 |
|
||
| 5 2 1 2 | 4 2 2 1 | 18 28 | (-) 1557 | -0.003896 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003384 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003450 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.004833 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (-) 1514 | -0.003442 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004321 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.005512 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (-) 1516 | 0.004059 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.007784 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.009938 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.004295 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004376 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.007715 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.009376 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004598 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006329 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.005207 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.005326 |
|
||
| 1 2 5 2 | 5 1 1 1 | 49 27 | (-) 1531 | 0.003354 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014056 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003575 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.004833 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (-) 1946 | -0.003442 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004321 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.005512 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (-) 1948 | 0.004059 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.007784 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.009938 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.007715 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009376 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004598 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.006329 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.005207 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.005326 |
|
||
| 5 3 1 3 | 11 2 2 1 | 25 35 | (-) 1963 | 0.003354 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004295 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004376 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.011558 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011512 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007080 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004098 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.006243 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003938 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003384 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.014056 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.006746 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003575 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003450 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.010872 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.005386 |
|
||
| 1 3 5 3 | 6 2 1 1 | 50 35 | (-) 1988 | -0.005374 |
|
||
| 1 3 5 3 | 7 2 1 1 | 51 35 | (-) 1989 | -0.003896 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004216 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003191 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005643 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.005643 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.003410 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008134 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004575 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.008134 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004575 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003191 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004820 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005608 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (+) 3831 | -0.005603 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.004583 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.008021 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.003742 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003403 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003234 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003177 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006645 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003804 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.006645 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003804 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006410 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003490 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004216 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.008134 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.004575 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003191 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005643 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.003410 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003191 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008134 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004575 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004820 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.005608 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.005643 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.006645 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003804 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | -0.006410 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.008021 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.003742 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003177 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006645 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003804 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (+) 5465 | -0.005603 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.004583 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003403 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003234 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.003490 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004321 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004321 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.011558 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007080 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004098 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199386
|
||
|
||
|
||
Printed all double excitations greater than 0.003132
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6189083501 16.8413529052
|
||
2 0.7042942455 19.1648213123
|
||
3 0.9979033732 27.1543320938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.323269138804747
|
||
@@ 6 2 -107.237883243358354
|
||
@@ 6 3 -106.944274115652306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6083 %
|
||
|
||
Double Excitation Contribution : 3.3917 %
|
||
|
||
||T1||/||T2|| : 5.3370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.948748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.059309 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.043854 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.044500 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.046208 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.049911 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.044377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.196579
|
||
|
||
Printed all double excitations greater than 0.036833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9487 %
|
||
|
||
Double Excitation Contribution : 3.0513 %
|
||
|
||
||T1||/||T2|| : 5.6368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.968211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.043945 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.046409 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.046309 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.044430 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.059993 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.036708 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.052553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.196925
|
||
|
||
Printed all double excitations greater than 0.034936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3848 %
|
||
|
||
Double Excitation Contribution : 3.6152 %
|
||
|
||
||T1||/||T2|| : 5.1634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.972901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.062786 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055088 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.072095 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.048775 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.055144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.196351
|
||
|
||
Printed all double excitations greater than 0.038028
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5684954164 15.4695471986
|
||
2 0.6973282335 18.9752664827
|
||
3 0.9875379572 26.8722747766
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.373682072449299
|
||
@@ 6 2 -107.244849255382292
|
||
@@ 6 3 -106.954639531650898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2207 % / 0.5987 %
|
||
|
||
||T1||/||T2|| : 11.0019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.952893 |
|
||
| 6 1 | 2 2 | 10 | | -0.256051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.021313 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.021586 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.019800 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.020696 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.018542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199179
|
||
|
||
|
||
Printed all double excitations greater than 0.018104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1176 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2203 % / 0.6620 %
|
||
|
||
||T1||/||T2|| : 10.5987
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.984182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.022088 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.023076 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.023156 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.022249 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.027093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199116
|
||
|
||
|
||
Printed all double excitations greater than 0.018787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3569 % / 0.8285 %
|
||
|
||
||T1||/||T2|| : 9.1302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.964864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.031701 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027043 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.027469 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | (+) 3044 | 0.022207 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.024112 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.027094 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.025348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198811
|
||
|
||
|
||
Printed all double excitations greater than 0.021775
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6189083501 16.8413529052
|
||
2 0.7042942455 19.1648213123
|
||
3 0.9979033732 27.1543320938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.323269138804761
|
||
@@ 7 2 -107.237883243358354
|
||
@@ 7 3 -106.944274115652362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6083 %
|
||
|
||
Double Excitation Contribution : 3.3917 %
|
||
|
||
||T1||/||T2|| : 5.3370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.948748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.044500 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.046208 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.059309 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.043854 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.049911 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.044377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.196579
|
||
|
||
Printed all double excitations greater than 0.036833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9487 %
|
||
|
||
Double Excitation Contribution : 3.0513 %
|
||
|
||
||T1||/||T2|| : 5.6368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.968211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.044430 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.046309 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.059993 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.046409 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.043945 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.036708 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.052553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.196925
|
||
|
||
Printed all double excitations greater than 0.034936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3848 %
|
||
|
||
Double Excitation Contribution : 3.6152 %
|
||
|
||
||T1||/||T2|| : 5.1634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.972901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.048775 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.055144 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055088 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.062786 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.072095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.196351
|
||
|
||
Printed all double excitations greater than 0.038028
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5684954164 15.4695471986
|
||
2 0.6973282335 18.9752664827
|
||
3 0.9875379572 26.8722747766
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.373682072449299
|
||
@@ 7 2 -107.244849255382292
|
||
@@ 7 3 -106.954639531650926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2207 % / 0.5987 %
|
||
|
||
||T1||/||T2|| : 11.0019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.952893 |
|
||
| 7 1 | 2 2 | 10 | | -0.256051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.021586 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.019800 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.021313 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.020696 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.018542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199179
|
||
|
||
|
||
Printed all double excitations greater than 0.018104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1176 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2203 % / 0.6620 %
|
||
|
||
||T1||/||T2|| : 10.5987
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.984182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.022249 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.023156 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.023076 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.022088 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.027093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199116
|
||
|
||
|
||
Printed all double excitations greater than 0.018787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3569 % / 0.8285 %
|
||
|
||
||T1||/||T2|| : 9.1302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.964864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | (+) 4126 | 0.022207 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.024112 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.027094 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.025348 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027043 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.031701 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.027469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198811
|
||
|
||
|
||
Printed all double excitations greater than 0.021775
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8370497790 22.7772831396
|
||
2 0.8424854163 22.9251943532
|
||
3 1.2241331788 33.3103582536
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.105127709883931
|
||
@@ 8 2 -107.099692072635833
|
||
@@ 8 3 -106.718044310058943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7814 %
|
||
|
||
Double Excitation Contribution : 2.2186 %
|
||
|
||
||T1||/||T2|| : 6.6387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.674636 |
|
||
| 7 2 | 1 1 | 7 | | -0.674636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.033199 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.033199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.197769
|
||
|
||
Printed all double excitations greater than 0.029790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4964 %
|
||
|
||
Double Excitation Contribution : 2.5036 %
|
||
|
||
||T1||/||T2|| : 6.2404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.678005 |
|
||
| 7 2 | 1 1 | 7 | | 0.678005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.033910 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.033910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.197481
|
||
|
||
Printed all double excitations greater than 0.031645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2362 %
|
||
|
||
Double Excitation Contribution : 2.7638 %
|
||
|
||
||T1||/||T2|| : 5.9315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.982338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.043322 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.042722 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.043322 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.042722 |
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.046278 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.034660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.197217
|
||
|
||
Printed all double excitations greater than 0.033249
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8078685131 21.9832205015
|
||
2 0.8373722028 22.7860567366
|
||
3 1.2026405352 32.7255136699
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.134308975784279
|
||
@@ 8 2 -107.104805286116388
|
||
@@ 8 3 -106.739536953696245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3556 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1807 % / 0.4637 %
|
||
|
||
||T1||/||T2|| : 12.4175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.669361 |
|
||
| 6 3 | 2 1 | 16 | | -0.210455 |
|
||
| 7 2 | 1 1 | 7 | | 0.669361 |
|
||
| 7 2 | 2 1 | 8 | | -0.210455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004408 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003361 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004320 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003761 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004545 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003983 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004545 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003761 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004408 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010592 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004320 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006603 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003361 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004315 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008105 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004664 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003991 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003360 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006017 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004443 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004941 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005997 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005333 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.009105 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.003215 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.003258 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.006267 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003221 |
|
||
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.003773 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005855 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.004761 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003648 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004315 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005333 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003991 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003360 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006017 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004443 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008105 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004664 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004941 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005997 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.003773 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.009105 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.003215 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.003258 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005855 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.004761 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.006267 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003221 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003648 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004842 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.003806 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004047 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004253 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005619 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.004303 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015494 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005295 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005635 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.008695 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.009855 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.007749 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.010204 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.013107 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004214 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006039 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003229 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.003701 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003721 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004891 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006466 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005268 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.005873 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.003379 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.010783 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.005473 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.003917 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.005931 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004174 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004079 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005488 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004554 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004174 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004842 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.003806 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004047 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004253 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005619 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.004303 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010592 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.013107 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004214 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006603 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.006039 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003229 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.008695 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.009855 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.007749 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.010204 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003721 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015494 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005295 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.005635 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.010783 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004891 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006466 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005268 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005873 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.003379 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.005473 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003917 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.005931 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004079 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005488 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004554 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.003701 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.003211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1843 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2182 % / 0.5975 %
|
||
|
||
||T1||/||T2|| : 11.0271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.679353 |
|
||
| 7 2 | 1 1 | 7 | | 0.679353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | 0.004255 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | 0.004336 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.003820 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004810 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | 0.004674 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | 0.004010 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004121 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004774 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.004047 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004680 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004774 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.004121 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004255 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | -0.004336 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | -0.003820 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010979 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004674 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007264 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | 0.004810 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | -0.004010 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | -0.004447 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | 0.006304 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | -0.004587 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.015305 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | -0.006998 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006858 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006304 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.004587 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005184 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.004415 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | -0.010332 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.010036 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | 0.005184 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.007345 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.009504 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005543 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005927 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.004886 |
|
||
| 2 1 5 3 | 2 12 1 1 | 35 29 | (+) 2466 | 0.004317 |
|
||
| 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | -0.005543 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003877 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004447 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.015305 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006998 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.006858 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006304 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004587 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.006304 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004587 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.010036 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007345 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | 0.004415 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | -0.004317 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005543 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.009504 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.005927 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | 0.004886 |
|
||
| 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | 0.005543 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | -0.003877 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005098 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.003988 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004255 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004336 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005880 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.004499 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016289 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005484 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005897 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.009235 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.010622 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.008106 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.010781 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.014308 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005347 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006431 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004572 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003820 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.005027 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006695 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005528 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006208 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.011517 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.005900 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.004010 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006123 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004461 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004444 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005814 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004937 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.004461 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.005098 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | -0.003988 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004255 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.004336 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005880 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.004499 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.010979 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.014308 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | -0.005347 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | 0.007264 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | -0.006431 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.009235 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.010622 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.008106 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.010781 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.003820 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.016289 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | -0.005484 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | -0.005897 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.011517 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005027 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.006695 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.005528 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.006208 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.005900 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.004010 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006123 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004444 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005814 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004937 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | 0.004047 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.004572 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | 0.004680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199183
|
||
|
||
|
||
Printed all double excitations greater than 0.003613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2299 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1808 % / 0.5893 %
|
||
|
||
||T1||/||T2|| : 11.3516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.978681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.020979 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.020661 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.020979 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.020661 |
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.019068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199228
|
||
|
||
|
||
Printed all double excitations greater than 0.017551
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -107.9421774888983947
|
||
Iter. 1: Coupled cluster CCSD energy : -107.9496718210988462
|
||
Iter. 2: Coupled cluster CCSD energy : -107.9536071579679941
|
||
Iter. 3: Coupled cluster CCSD energy : -107.9535406406362483
|
||
Iter. 4: Coupled cluster CCSD energy : -107.9535569446706802
|
||
Iter. 5: Coupled cluster CCSD energy : -107.9535613831503156
|
||
Iter. 6: Coupled cluster CCSD energy : -107.9535611999866660
|
||
Iter. 7: Coupled cluster CCSD energy : -107.9535613774232985
|
||
Iter. 8: Coupled cluster CCSD energy : -107.9535613680077546
|
||
|
||
CCSD energy converged to within 0.10D-07 is -107.953561368008
|
||
Final 2-norm of the CC vector function: 1.12855938D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -107.6387066253
|
||
|
||
Total RSTAR energy: -107.9421774889
|
||
|
||
Total CCSD energy: -107.9535613680
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7290136759 19.8374712293
|
||
2 0.7466662257 20.3178215428
|
||
3 0.8187254701 22.2786533292
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.224547692103599
|
||
@@ 1 2 -107.206895142357467
|
||
@@ 1 3 -107.134835897913817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5935 %
|
||
|
||
Double Excitation Contribution : 4.4065 %
|
||
|
||
||T1||/||T2|| : 4.6577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.587076 |
|
||
| 1 1 | 2 2 | 15 | | 0.310661 |
|
||
| 5 5 | 1 1 | 41 | | 0.710917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.042383 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.046213 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.043620 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.043620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.195544
|
||
|
||
Printed all double excitations greater than 0.041983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9415 %
|
||
|
||
Double Excitation Contribution : 4.0585 %
|
||
|
||
||T1||/||T2|| : 4.8621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.771371 |
|
||
| 5 5 | 1 1 | 41 | | 0.566935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.049478 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.079259 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.048008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.195900
|
||
|
||
Printed all double excitations greater than 0.040291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1567 %
|
||
|
||
Double Excitation Contribution : 4.8433 %
|
||
|
||
||T1||/||T2|| : 4.4325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.905538 |
|
||
| 5 5 | 1 1 | 41 | | -0.301969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.076091 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.045629 |
|
||
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.044721 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.054958 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.051660 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.054958 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.051660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.195097
|
||
|
||
Printed all double excitations greater than 0.044015
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6426060157 17.4861991889
|
||
2 0.7143441904 19.4382942237
|
||
3 0.8066334583 21.9496129502
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.310955352306607
|
||
@@ 1 2 -107.239217177587406
|
||
@@ 1 3 -107.146927909716638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2004 % / 0.4920 %
|
||
|
||
||T1||/||T2|| : 11.9759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.702692 |
|
||
| 1 1 | 2 2 | 15 | | 0.212033 |
|
||
| 5 5 | 1 1 | 41 | | 0.650831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.016678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199306
|
||
|
||
|
||
Printed all double excitations greater than 0.016642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6140 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3127 % / 1.0734 %
|
||
|
||
||T1||/||T2|| : 8.4349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.665387 |
|
||
| 1 1 | 2 2 | 15 | | -0.431118 |
|
||
| 5 5 | 1 1 | 41 | | -0.588811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.033080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198609
|
||
|
||
|
||
Printed all double excitations greater than 0.023546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4173 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3490 % / 1.2337 %
|
||
|
||
||T1||/||T2|| : 7.8855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.865314 |
|
||
| 5 5 | 1 1 | 41 | | -0.442444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.038316 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.026828 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | (-) 4308 | 0.025374 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.026828 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | (-) 4316 | 0.025374 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.026196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198411
|
||
|
||
|
||
Printed all double excitations greater than 0.025161
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6365232644 17.3206791073
|
||
2 0.7205702617 19.6077142415
|
||
3 0.9466454997 25.7595344040
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.317038103565750
|
||
@@ 2 2 -107.232991106304979
|
||
@@ 2 3 -107.006915868268237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6035 %
|
||
|
||
Double Excitation Contribution : 4.3965 %
|
||
|
||
||T1||/||T2|| : 4.6632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.963608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.050250 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.078507 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.056507 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.052677 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.050431 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.053879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.195554
|
||
|
||
Printed all double excitations greater than 0.041936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5356 %
|
||
|
||
Double Excitation Contribution : 4.4644 %
|
||
|
||
||T1||/||T2|| : 4.6260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.972113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.086273 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.048278 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.043131 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.050829 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.050443 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.051974 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.050596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195485
|
||
|
||
Printed all double excitations greater than 0.042258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9529 %
|
||
|
||
Double Excitation Contribution : 4.0471 %
|
||
|
||
||T1||/||T2|| : 4.8692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.971083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.051469 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.064479 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.048196 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.047910 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.045249 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.042092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.195911
|
||
|
||
Printed all double excitations greater than 0.040235
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5479126430 14.9094614420
|
||
2 0.7040754820 19.1588684546
|
||
3 0.9322919568 25.3689546310
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.405648725015055
|
||
@@ 2 2 -107.249485885968667
|
||
@@ 2 3 -107.021269411256796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1576 % / 0.7366 %
|
||
|
||
||T1||/||T2|| : 10.5277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.954749 |
|
||
| 6 5 | 2 1 | 32 | | -0.255440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.019117 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021606 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.025222 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024484 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.024673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199104
|
||
|
||
|
||
Printed all double excitations greater than 0.018912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2675 % / 1.0000 %
|
||
|
||
||T1||/||T2|| : 8.8260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.980204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.025976 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.024676 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.026452 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.026598 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.025080 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026218 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.025264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198728
|
||
|
||
|
||
Printed all double excitations greater than 0.022516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7439 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3052 % / 0.9510 %
|
||
|
||
||T1||/||T2|| : 8.8663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.970495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.025744 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.024382 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.024493 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.027297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198740
|
||
|
||
|
||
Printed all double excitations greater than 0.022415
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6365232644 17.3206791073
|
||
2 0.7205702617 19.6077142415
|
||
3 0.9466454997 25.7595344040
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.317038103565764
|
||
@@ 3 2 -107.232991106304965
|
||
@@ 3 3 -107.006915868268209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6035 %
|
||
|
||
Double Excitation Contribution : 4.3965 %
|
||
|
||
||T1||/||T2|| : 4.6632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.963608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.050250 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.052677 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.050431 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.078507 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.056507 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.053879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.195554
|
||
|
||
Printed all double excitations greater than 0.041936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5356 %
|
||
|
||
Double Excitation Contribution : 4.4644 %
|
||
|
||
||T1||/||T2|| : 4.6260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.972113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.086273 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.048278 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.043131 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.051974 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.050596 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.050829 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.050443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195485
|
||
|
||
Printed all double excitations greater than 0.042258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9529 %
|
||
|
||
Double Excitation Contribution : 4.0471 %
|
||
|
||
||T1||/||T2|| : 4.8692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.971083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.064479 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.047910 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.051469 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.048196 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.045249 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.042092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.195911
|
||
|
||
Printed all double excitations greater than 0.040235
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5479126430 14.9094614420
|
||
2 0.7040754820 19.1588684546
|
||
3 0.9322919568 25.3689546310
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.405648725015055
|
||
@@ 3 2 -107.249485885968667
|
||
@@ 3 3 -107.021269411256782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1576 % / 0.7366 %
|
||
|
||
||T1||/||T2|| : 10.5277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.954749 |
|
||
| 7 5 | 2 1 | 32 | | -0.255440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.019117 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.025222 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024484 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021606 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.024673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199104
|
||
|
||
|
||
Printed all double excitations greater than 0.018912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2675 % / 1.0000 %
|
||
|
||
||T1||/||T2|| : 8.8260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.980204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.025976 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.024676 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.026452 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.026218 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.025264 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026598 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.025080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198728
|
||
|
||
|
||
Printed all double excitations greater than 0.022516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7439 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3052 % / 0.9510 %
|
||
|
||
||T1||/||T2|| : 8.8663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.970495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.025744 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.024493 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.024382 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.027297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198740
|
||
|
||
|
||
Printed all double excitations greater than 0.022415
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9516756232 25.8964110272
|
||
2 0.9546795399 25.9781517579
|
||
3 1.2083710640 32.8814492897
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.001885744770448
|
||
@@ 4 2 -106.998881828096884
|
||
@@ 4 3 -106.745190304043632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2144 %
|
||
|
||
Double Excitation Contribution : 3.7856 %
|
||
|
||
||T1||/||T2|| : 5.0414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.692229 |
|
||
| 3 2 | 1 1 | 7 | | 0.692229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.044376 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041245 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.039224 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.039224 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041245 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.044376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196178
|
||
|
||
Printed all double excitations greater than 0.038913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1689 %
|
||
|
||
Double Excitation Contribution : 3.8311 %
|
||
|
||
||T1||/||T2|| : 5.0102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.692107 |
|
||
| 3 2 | 1 1 | 7 | | 0.692107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.010175 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.010175 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | -0.017363 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | 0.016246 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | -0.012312 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | 0.012246 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017363 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.012246 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.012312 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.019812 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.019402 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.030850 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.022447 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017363 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.012312 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.012246 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.016246 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017363 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.012312 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | 0.012246 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | 0.012223 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.012223 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.012223 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.012223 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.025203 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.011808 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.019812 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.030850 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.019402 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.022447 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | 0.025203 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | -0.011808 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010720 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.010801 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | 0.008879 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | -0.010720 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | 1772 | 0.008916 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.037970 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.012603 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010720 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.010801 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.011063 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | 1797 | -0.012719 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.037970 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.038613 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.022900 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | -0.010801 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | 1785 | -0.010686 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | -0.016645 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.014831 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.036743 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.020316 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | 0.009658 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.014526 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.038613 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.022900 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.010801 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | 2163 | 0.010686 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.011063 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | 2182 | 0.012719 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.008879 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.016645 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.036743 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.020316 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.009658 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.014526 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.012603 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010720 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | 2150 | -0.008916 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.037970 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.014831 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.037970 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.009658 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.009658 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.008606 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.008509 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009699 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.029050 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.023006 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.008606 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010818 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.008509 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009699 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.029050 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.023006 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | 0.010818 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.014067 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.014067 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.009760 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.007866 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.009394 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.009760 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.009394 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.009760 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.007866 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.009760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.196132
|
||
|
||
Printed all double excitations greater than 0.007829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.9628 %
|
||
|
||
Double Excitation Contribution : 44.0372 %
|
||
|
||
||T1||/||T2|| : 1.1273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.746178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.408724 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.402173 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.147913 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.147913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.149617
|
||
|
||
Printed all double excitations greater than 0.132721
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9377329127 25.5170105728
|
||
2 0.9562685957 26.0213921658
|
||
3 1.2130943353 33.0099760396
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.015828455343382
|
||
@@ 4 2 -106.997292772298707
|
||
@@ 4 3 -106.740467032750701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8958 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2362 % / 0.8680 %
|
||
|
||
||T1||/||T2|| : 9.4638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.700810 |
|
||
| 3 2 | 1 1 | 7 | | 0.700810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.004812 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.004812 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007125 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.004945 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.004778 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.004984 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.004946 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008858 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.006139 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006173 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005315 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009307 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.004893 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009431 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.013866 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010474 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.004946 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008858 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006173 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.006139 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.004945 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.004778 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007125 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.004984 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006190 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.007575 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006190 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.009296 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.012717 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005535 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005953 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005315 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009307 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.013866 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.004893 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009431 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.010474 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.009296 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.012717 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.005953 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.005535 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004828 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.004571 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005534 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006341 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004575 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017578 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005327 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006516 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006022 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006762 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.015810 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.011447 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.020214 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.010558 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.011567 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005498 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005368 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006768 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008547 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008102 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007306 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.013280 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.018847 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007169 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.010586 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.004851 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007278 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011447 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.020214 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.010558 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.011567 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005498 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005368 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006022 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006762 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004828 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006768 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008547 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.013280 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.018847 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.007169 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.010586 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004851 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.007278 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005327 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006516 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.004571 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005534 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006341 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004575 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.015810 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007306 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017578 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008102 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004396 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004237 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004700 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.014206 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011164 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.004396 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004237 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004700 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.014206 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011164 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006777 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006777 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.004750 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005008 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.004986 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.004750 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.005008 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.004986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.198893
|
||
|
||
|
||
Printed all double excitations greater than 0.004203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2436 % / 0.9589 %
|
||
|
||
||T1||/||T2|| : 9.0643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.701526 |
|
||
| 3 2 | 1 1 | 7 | | 0.701526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008202 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005083 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005175 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005175 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007359 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.005180 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005017 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005135 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007359 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005135 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006069 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010244 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005067 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009862 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.015193 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011200 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007359 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | 0.005135 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005180 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005017 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007359 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | 0.005135 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.004759 |
|
||
| 4 1 2 2 | 3 6 1 1 | 17 20 | (-) 739 | -0.004575 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.004643 |
|
||
| 1 1 3 2 | 11 1 1 1 | 28 15 | (-) 560 | 0.004575 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.010101 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.013523 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005984 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006082 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006069 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.010244 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.015193 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | 0.005067 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.009862 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.011200 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.010101 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.013523 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.006082 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.005984 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005484 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005555 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005185 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.004657 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005484 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006444 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004550 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020708 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005257 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006444 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005484 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005555 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006128 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006916 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.017308 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.011081 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.020277 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.010315 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.011457 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005555 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005429 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006677 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008463 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009204 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007156 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.013016 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.018833 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007028 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.010550 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.004931 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007365 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.011081 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.020277 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010315 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.011457 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005555 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | -0.005429 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.006128 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.006916 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005185 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.006677 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.008463 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.013016 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.018833 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007028 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010550 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.004931 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.007365 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005257 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.006444 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004657 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005484 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006444 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | 0.004550 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.017308 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.007156 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.020708 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009204 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.004931 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.004931 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004530 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | 0.004541 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.014160 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.011427 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.004530 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004541 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.014160 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011427 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007029 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007029 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005511 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005255 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006451 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.005511 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.005255 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.006451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198794
|
||
|
||
|
||
Printed all double excitations greater than 0.004386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2168 % / 1.0387 %
|
||
|
||
||T1||/||T2|| : 8.8684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.988366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.022989 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.026900 |
|
||
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.025194 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.026900 |
|
||
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.025194 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.026382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198741
|
||
|
||
|
||
Printed all double excitations greater than 0.022410
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6982458120 19.0002350643
|
||
2 0.7301716508 19.8689813298
|
||
3 0.8049237908 21.9030905306
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.255315555972842
|
||
@@ 5 2 -107.223389717183125
|
||
@@ 5 3 -107.148637577229593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5423 %
|
||
|
||
Double Excitation Contribution : 4.4577 %
|
||
|
||
||T1||/||T2|| : 4.6296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.893587 |
|
||
| 5 1 | 1 2 | 15 | | 0.314472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.046476 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.042522 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.042522 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.051901 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.097435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
Printed all single excitations greater than 0.195492
|
||
|
||
Printed all double excitations greater than 0.042226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1889 %
|
||
|
||
Double Excitation Contribution : 4.8111 %
|
||
|
||
||T1||/||T2|| : 4.4481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.296154 |
|
||
| 1 5 | 2 1 | 46 | | 0.487074 |
|
||
| 5 1 | 1 2 | 15 | | 0.789014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.050086 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.057448 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.079209 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.049342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.195130
|
||
|
||
Printed all double excitations greater than 0.043868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1076 %
|
||
|
||
Double Excitation Contribution : 4.8924 %
|
||
|
||
||T1||/||T2|| : 4.4091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.842301 |
|
||
| 5 1 | 1 2 | 15 | | -0.450119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.048145 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.053032 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.053032 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.048145 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.083870 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.050839 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.048794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.195046
|
||
|
||
Printed all double excitations greater than 0.044237
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6383548172 17.3705181939
|
||
2 0.7138532026 19.4249337661
|
||
3 0.7733835527 21.0448369945
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.315206550779308
|
||
@@ 5 2 -107.239708165385863
|
||
@@ 5 3 -107.180177815297938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1376 % / 0.5554 %
|
||
|
||
||T1||/||T2|| : 11.9708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.809421 |
|
||
| 5 1 | 1 2 | 15 | | 0.516240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003479 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.007879 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.005892 |
|
||
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004594 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006783 |
|
||
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.003566 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005266 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.008090 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004463 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.007860 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010168 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004326 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.004202 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010168 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004326 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.008882 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.008560 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.003357 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004861 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006316 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.006719 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005400 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.008614 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.015511 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.008808 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.016453 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.003457 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004498 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005400 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.008614 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.015511 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006316 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.008808 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.016453 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.003457 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004498 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.006719 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004861 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.012579 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003495 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004470 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.012579 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003495 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004470 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.006733 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.012316 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.009505 |
|
||
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.003397 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004327 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006300 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.008815 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.004948 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006893 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004392 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.007437 |
|
||
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | -0.003660 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007515 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.005284 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.007164 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.003472 |
|
||
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.003868 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004233 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.011233 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009040 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010251 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.003964 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007845 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006951 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005892 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.010271 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.006438 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.007003 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008879 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.005055 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005131 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004074 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004815 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005892 |
|
||
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.003868 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.011233 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004233 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003472 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009040 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010251 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.003964 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007845 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006951 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.010271 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.006438 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.007003 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005892 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008879 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.005055 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005131 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004074 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004815 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005892 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004815 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.199306
|
||
|
||
|
||
Printed all double excitations greater than 0.003330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2312 % / 1.0276 %
|
||
|
||
||T1||/||T2|| : 8.8569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.533110 |
|
||
| 1 5 | 2 1 | 46 | | 0.553386 |
|
||
| 5 1 | 1 2 | 15 | | 0.624311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.026034 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.027009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198737
|
||
|
||
|
||
Printed all double excitations greater than 0.022439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2734 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1878 % / 0.5388 %
|
||
|
||
||T1||/||T2|| : 11.6888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.657728 |
|
||
| 6 2 | 2 1 | 30 | | 0.236188 |
|
||
| 7 3 | 1 1 | 37 | | -0.657728 |
|
||
| 7 3 | 2 1 | 38 | | 0.236188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.006243 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010543 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005482 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.011828 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.005278 |
|
||
| 5 2 1 2 | 3 2 2 1 | 17 28 | (-) 1556 | -0.006543 |
|
||
| 5 2 1 2 | 4 2 2 1 | 18 28 | (-) 1557 | -0.003914 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003925 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004209 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004801 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (-) 1516 | 0.003676 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.007013 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.010455 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.004514 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004448 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.007588 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.009828 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004687 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006693 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.004858 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.005622 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013791 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003445 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003925 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004209 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.004801 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (-) 1948 | 0.003676 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.007013 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.010455 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.007588 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009828 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004687 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.006693 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.004858 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.005622 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004514 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004448 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.010821 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010543 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007310 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003511 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005482 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004472 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.013791 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.006243 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003445 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.011828 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.005278 |
|
||
| 1 3 5 3 | 6 2 1 1 | 50 35 | (-) 1988 | -0.006543 |
|
||
| 1 3 5 3 | 7 2 1 1 | 51 35 | (-) 1989 | -0.003914 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004031 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004445 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007887 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.007887 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.005460 |
|
||
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.004623 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004172 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009209 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.005306 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.009209 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.005306 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.004445 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005437 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.007348 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003430 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003560 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004506 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.004623 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (+) 3831 | -0.005796 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.005993 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.007554 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006657 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006215 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003543 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008339 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.005148 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003856 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008339 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005148 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006229 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005018 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004031 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.009209 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.005306 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.004445 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003560 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007887 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.005460 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.004623 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | 0.004172 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.004445 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009209 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.005306 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005437 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.007348 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.003430 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.007887 |
|
||
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.004623 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004506 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008339 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005148 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | -0.006229 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.007554 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006657 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003543 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.008339 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.005148 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (+) 5465 | -0.005796 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.005993 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003856 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006215 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005018 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004209 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004209 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.010821 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007310 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003511 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199272
|
||
|
||
|
||
Printed all double excitations greater than 0.003410
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6160619700 16.7638989624
|
||
2 0.7017583740 19.0958167370
|
||
3 0.9950166433 27.0757801759
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.337499398024320
|
||
@@ 6 2 -107.251802994023549
|
||
@@ 6 3 -106.958544724715566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5191 %
|
||
|
||
Double Excitation Contribution : 4.4809 %
|
||
|
||
||T1||/||T2|| : 4.6170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.940203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.074302 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.047440 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.048606 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.054470 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.059272 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.048276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.195468
|
||
|
||
Printed all double excitations greater than 0.042336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9038 %
|
||
|
||
Double Excitation Contribution : 4.0962 %
|
||
|
||
||T1||/||T2|| : 4.8387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.960370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.048297 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.050216 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.049645 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.048687 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.060722 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.046971 |
|
||
| 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | 0.043416 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.061386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.195861
|
||
|
||
Printed all double excitations greater than 0.040478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3796 %
|
||
|
||
Double Excitation Contribution : 4.6204 %
|
||
|
||
||T1||/||T2|| : 4.5435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.965454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.048204 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.056302 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.047205 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.079297 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.045569 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.050143 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.055663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195325
|
||
|
||
Printed all double excitations greater than 0.042990
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5667394467 15.4217648313
|
||
2 0.6941549616 18.8889173613
|
||
3 0.9851732380 26.8079274916
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.386821921300935
|
||
@@ 6 2 -107.259406406409624
|
||
@@ 6 3 -106.968388130043053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1970 % / 0.7893 %
|
||
|
||
||T1||/||T2|| : 10.0194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.950480 |
|
||
| 6 1 | 2 2 | 10 | | -0.259319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025013 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.026106 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021614 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.023923 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.021933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.199011
|
||
|
||
|
||
Printed all double excitations greater than 0.019863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1782 % / 0.9567 %
|
||
|
||
||T1||/||T2|| : 9.3338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.982218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.024693 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.025466 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025916 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.024763 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.037330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3019 % / 1.0695 %
|
||
|
||
||T1||/||T2|| : 8.4803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.964253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.028679 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.023712 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.029532 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.028806 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.026103 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.028710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.198624
|
||
|
||
|
||
Printed all double excitations greater than 0.023422
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6160619700 16.7638989624
|
||
2 0.7017583740 19.0958167370
|
||
3 0.9950166433 27.0757801759
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.337499398024320
|
||
@@ 7 2 -107.251802994023549
|
||
@@ 7 3 -106.958544724715566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5191 %
|
||
|
||
Double Excitation Contribution : 4.4809 %
|
||
|
||
||T1||/||T2|| : 4.6170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.940203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.048606 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.054470 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.074302 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.047440 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.059272 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.048276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.195468
|
||
|
||
Printed all double excitations greater than 0.042336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9038 %
|
||
|
||
Double Excitation Contribution : 4.0962 %
|
||
|
||
||T1||/||T2|| : 4.8387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.960370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.048687 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.049645 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.060722 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.050216 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.048297 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.046971 |
|
||
| 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | 0.043416 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.061386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.195861
|
||
|
||
Printed all double excitations greater than 0.040478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3796 %
|
||
|
||
Double Excitation Contribution : 4.6204 %
|
||
|
||
||T1||/||T2|| : 4.5435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.965454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.048204 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.045569 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.050143 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.055663 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.047205 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.056302 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.079297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195325
|
||
|
||
Printed all double excitations greater than 0.042990
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5667394467 15.4217648313
|
||
2 0.6941549616 18.8889173613
|
||
3 0.9851732380 26.8079274916
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.386821921300935
|
||
@@ 7 2 -107.259406406409610
|
||
@@ 7 3 -106.968388130043053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1970 % / 0.7893 %
|
||
|
||
||T1||/||T2|| : 10.0194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.950480 |
|
||
| 7 1 | 2 2 | 10 | | -0.259319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.026106 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021614 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025013 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.023923 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.021933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.199011
|
||
|
||
|
||
Printed all double excitations greater than 0.019863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1782 % / 0.9567 %
|
||
|
||
||T1||/||T2|| : 9.3338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.982218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.024763 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025916 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.025466 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.024693 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.037330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3019 % / 1.0695 %
|
||
|
||
||T1||/||T2|| : 8.4803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.964253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.028806 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.026103 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.028710 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.023712 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.028679 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.029532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.198624
|
||
|
||
|
||
Printed all double excitations greater than 0.023422
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8336551709 22.6849111534
|
||
2 0.8363508204 22.7582635096
|
||
3 1.2158091970 33.0838511864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.119906197129595
|
||
@@ 8 2 -107.117210547558443
|
||
@@ 8 3 -106.737752170978581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2504 %
|
||
|
||
Double Excitation Contribution : 2.7496 %
|
||
|
||
||T1||/||T2|| : 5.9472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.671771 |
|
||
| 7 2 | 1 1 | 7 | | -0.671771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.010626 |
|
||
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | -0.007168 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.011849 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.008557 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.006822 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.012264 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.008557 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.011415 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007833 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.010456 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.010456 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007833 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.010626 |
|
||
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | 0.007168 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.011849 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.006822 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.012264 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.008557 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.008557 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.011415 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.008264 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006808 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | 0.006665 |
|
||
| 6 3 1 1 | 2 1 2 1 | 10 1 | 1321 | 0.006793 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.007077 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.018478 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | -0.011009 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.007684 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007603 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.015892 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | -0.013079 |
|
||
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | -0.007774 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | 0.013118 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.018478 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.011009 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.007684 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.010651 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.016059 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.007323 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.015892 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | -0.007774 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.008147 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.016823 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.009506 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | 2048 | -0.008295 |
|
||
| 5 1 2 3 | 6 2 1 1 | 22 19 | 2053 | -0.008295 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | 2026 | -0.016823 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | 2027 | 0.009506 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.011518 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.008264 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006808 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | -0.006665 |
|
||
| 7 2 1 1 | 2 1 2 1 | 10 1 | 2841 | -0.006793 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.007077 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.007684 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.015892 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.015892 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | 0.013079 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | 0.007774 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | -0.013118 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.018478 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.011009 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.018478 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | 0.011009 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.010651 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.016059 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.007684 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.007323 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007603 |
|
||
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | -0.007774 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 22 | 3684 | -0.008295 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.008147 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | 3660 | -0.016823 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | 3661 | 0.009506 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | 3695 | 0.008295 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.016823 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.009506 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.011518 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.010626 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | -0.007619 |
|
||
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | -0.007168 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.032093 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.015020 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | 0.010665 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.008557 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.007175 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.021213 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.022719 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.024353 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.009389 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | 0.011116 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.008557 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.006977 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.011849 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.014386 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.012728 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | 4694 | -0.006928 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.024864 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.011462 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011415 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014670 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | 0.008759 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.011724 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008859 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.006961 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | -0.008759 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.010626 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | 0.007619 |
|
||
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | -0.007168 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.024353 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.009389 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | -0.011116 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.008557 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.021213 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.022719 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.011849 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.032093 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.015020 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | -0.010665 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.008557 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.007175 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.024864 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.014386 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.012728 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | 5126 | 0.006928 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.011462 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.011415 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014670 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.011724 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008859 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.006961 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.006977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.197231
|
||
|
||
Printed all double excitations greater than 0.006633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3069 %
|
||
|
||
Double Excitation Contribution : 3.6931 %
|
||
|
||
||T1||/||T2|| : 5.1066
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.672618 |
|
||
| 7 2 | 1 1 | 7 | | 0.672618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.055666 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.055666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.196272
|
||
|
||
Printed all double excitations greater than 0.038435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9718 %
|
||
|
||
Double Excitation Contribution : 5.0282 %
|
||
|
||
||T1||/||T2|| : 4.3460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.970311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.050026 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.047851 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.050026 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.047851 |
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.054062 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.049276 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.049276 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.049205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.194907
|
||
|
||
Printed all double excitations greater than 0.044847
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8045468455 21.8928333276
|
||
2 0.8303586784 22.5952090293
|
||
3 1.1840198024 32.2188177541
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.149014522516808
|
||
@@ 8 2 -107.123202689635050
|
||
@@ 8 3 -106.769541565651537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1597 % / 0.5860 %
|
||
|
||
||T1||/||T2|| : 11.5367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.667906 |
|
||
| 6 3 | 2 1 | 16 | | -0.214108 |
|
||
| 7 2 | 1 1 | 7 | | 0.667906 |
|
||
| 7 2 | 2 1 | 8 | | -0.214108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004177 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004332 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003966 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004841 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003798 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004841 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003966 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004177 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008634 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004332 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005635 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004137 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003543 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009288 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005520 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004214 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006523 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005235 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006084 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005169 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005544 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007952 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003696 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007663 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003818 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.008490 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.005261 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004868 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.003622 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008014 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004534 |
|
||
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.004276 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005979 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005924 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | (-) 2065 | 0.003505 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005266 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004137 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003543 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007663 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006523 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003818 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005235 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006084 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005169 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009288 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005520 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005544 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007952 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004214 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003696 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.004276 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.008490 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.005261 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.003622 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005979 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005924 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | (-) 3699 | 0.003505 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008014 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004534 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004868 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005266 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.003912 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.003953 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005465 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004899 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.003807 |
|
||
| 8 1 1 1 | 3 1 2 2 | 6 14 | (-) 4682 | -0.003543 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015381 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006119 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005142 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.008014 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.010080 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.007199 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.011011 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.011935 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004654 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005470 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004350 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005924 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004645 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.007041 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004962 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006154 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.011929 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.005523 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005777 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007217 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004209 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004023 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005809 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004222 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003548 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004209 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.003912 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.003953 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005465 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004899 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.003807 |
|
||
| 7 2 2 2 | 7 5 1 1 | 13 31 | (-) 5114 | 0.003543 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008634 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.011935 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004654 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005635 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005470 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004350 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.008014 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.010080 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.007199 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.011011 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005924 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015381 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006119 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.005142 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.011929 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004645 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.007041 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004962 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006154 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.005523 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005777 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007217 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004023 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005809 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004222 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003548 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199253
|
||
|
||
|
||
Printed all double excitations greater than 0.003454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1941 % / 0.9380 %
|
||
|
||
||T1||/||T2|| : 9.3452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.676636 |
|
||
| 7 2 | 1 1 | 7 | | 0.676636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.028934 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.028934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.198865
|
||
|
||
|
||
Printed all double excitations greater than 0.021280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2232 % / 7.0606 %
|
||
|
||
||T1||/||T2|| : 3.5678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.951888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.154106 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.059019 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.154106 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.059019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.192579
|
||
|
||
|
||
Printed all double excitations greater than 0.053977
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -107.9535613680077546
|
||
Iter. 1: Coupled cluster CC3 energy : -107.9620359200095265
|
||
Iter. 2: Coupled cluster CC3 energy : -107.9621967841692225
|
||
Iter. 3: Coupled cluster CC3 energy : -107.9623308610305941
|
||
Iter. 4: Coupled cluster CC3 energy : -107.9623365532837482
|
||
Iter. 5: Coupled cluster CC3 energy : -107.9623345889627331
|
||
Iter. 6: Coupled cluster CC3 energy : -107.9623349619004671
|
||
Iter. 7: Coupled cluster CC3 energy : -107.9623349748896288
|
||
Iter. 8: Coupled cluster CC3 energy : -107.9623349740173666
|
||
|
||
CC3 energy converged to within 0.10D-07 is -107.962334974017
|
||
Final 2-norm of the CC vector function: 3.27820578D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -107.6387066253
|
||
|
||
Total RSTAR energy: -107.9535613680
|
||
|
||
Total CC3 energy: -107.9623349740
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.818725
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7279089828 19.8074109995
|
||
2 0.7450815537 20.2747004259
|
||
3 0.8169818408 22.2312067637
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.234425991266093
|
||
@@ 1 2 -107.217253420300835
|
||
@@ 1 3 -107.145353133176769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5165 %
|
||
|
||
Double Excitation Contribution : 5.4835 %
|
||
|
||
||T1||/||T2|| : 4.1517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.602040 |
|
||
| 1 1 | 2 2 | 15 | | 0.305066 |
|
||
| 5 5 | 1 1 | 41 | | 0.693604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.051274 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.052303 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.052303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.194439
|
||
|
||
Printed all double excitations greater than 0.046834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1587 %
|
||
|
||
Double Excitation Contribution : 4.8413 %
|
||
|
||
||T1||/||T2|| : 4.4335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.741730 |
|
||
| 5 5 | 1 1 | 41 | | 0.595744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.055343 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.090120 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.044467 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.051732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.195099
|
||
|
||
Printed all double excitations greater than 0.044006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9095 %
|
||
|
||
Double Excitation Contribution : 6.0905 %
|
||
|
||
||T1||/||T2|| : 3.9267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.900843 |
|
||
| 5 5 | 1 1 | 41 | | -0.298723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.088453 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.052811 |
|
||
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.049563 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.063783 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.056590 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.063783 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.056590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.193814
|
||
|
||
Printed all double excitations greater than 0.049358
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.816982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.727907 19.807355
|
||
2 0.745080 20.274656
|
||
3 0.816981 22.231171
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.145354459735699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5165 %
|
||
|
||
Double Excitation Contribution : 5.4835 %
|
||
|
||
||T1||/||T2|| : 4.1517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.602064 |
|
||
| 1 1 | 2 2 | 15 | | 0.305063 |
|
||
| 5 5 | 1 1 | 41 | | 0.693586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.051273 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.052304 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.052304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.194439
|
||
|
||
Printed all double excitations greater than 0.046834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1587 %
|
||
|
||
Double Excitation Contribution : 4.8413 %
|
||
|
||
||T1||/||T2|| : 4.4335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.741724 |
|
||
| 5 5 | 1 1 | 41 | | 0.595752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.055342 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.090120 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.044468 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.051732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.195099
|
||
|
||
Printed all double excitations greater than 0.044006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9095 %
|
||
|
||
Double Excitation Contribution : 6.0905 %
|
||
|
||
||T1||/||T2|| : 3.9267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.900844 |
|
||
| 5 5 | 1 1 | 41 | | -0.298719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.088453 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.052812 |
|
||
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.049563 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.063783 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.056590 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.063783 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.056590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.193814
|
||
|
||
Printed all double excitations greater than 0.049358
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.745080
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.727914 19.807549
|
||
2 0.745073 20.274461
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.217262210886986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5415 %
|
||
|
||
Double Excitation Contribution : 5.4585 %
|
||
|
||
||T1||/||T2|| : 4.1617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.601895 |
|
||
| 1 1 | 2 2 | 15 | | 0.305100 |
|
||
| 5 5 | 1 1 | 41 | | 0.693889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.051125 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.052117 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.052117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.194465
|
||
|
||
Printed all double excitations greater than 0.046727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1777 %
|
||
|
||
Double Excitation Contribution : 4.8223 %
|
||
|
||
||T1||/||T2|| : 4.4426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.742494 |
|
||
| 5 5 | 1 1 | 41 | | 0.595052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.055189 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.089827 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.044305 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.051640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.195118
|
||
|
||
Printed all double excitations greater than 0.043919
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.727914
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.727917 19.807637
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.234417673728572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5470 %
|
||
|
||
Double Excitation Contribution : 5.4530 %
|
||
|
||
||T1||/||T2|| : 4.1639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.601926 |
|
||
| 1 1 | 2 2 | 15 | | 0.305110 |
|
||
| 5 5 | 1 1 | 41 | | 0.693896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.051089 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.052080 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.052080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.194471
|
||
|
||
Printed all double excitations greater than 0.046703
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.806633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6424973491 17.4832422211
|
||
2 0.7136969829 19.4206828108
|
||
3 0.8051313433 21.9087383214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.319837624886304
|
||
@@ 1 2 -107.248637991129712
|
||
@@ 1 3 -107.157203630739673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2512 % / 0.5762 %
|
||
|
||
||T1||/||T2|| : 10.9484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.706955 |
|
||
| 1 1 | 2 2 | 15 | | 0.210080 |
|
||
| 5 5 | 1 1 | 41 | | 0.645767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.019811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.018192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3995 % / 1.3493 %
|
||
|
||
||T1||/||T2|| : 7.4955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.653981 |
|
||
| 1 1 | 2 2 | 15 | | -0.429529 |
|
||
| 5 5 | 1 1 | 41 | | -0.599923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.039192 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.027333 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.027333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198244
|
||
|
||
|
||
Printed all double excitations greater than 0.026448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4476 % / 1.5797 %
|
||
|
||
||T1||/||T2|| : 6.9518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.865687 |
|
||
| 5 5 | 1 1 | 41 | | -0.438929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.044206 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.031278 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.031278 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.029691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.197962
|
||
|
||
|
||
Printed all double excitations greater than 0.028477
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.805131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.642496 17.483202
|
||
2 0.713693 19.420587
|
||
3 0.805127 21.908632
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.157207535485313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2512 % / 0.5762 %
|
||
|
||
||T1||/||T2|| : 10.9484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.706958 |
|
||
| 1 1 | 2 2 | 15 | | 0.210078 |
|
||
| 5 5 | 1 1 | 41 | | 0.645764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.019811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.018192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3995 % / 1.3493 %
|
||
|
||
||T1||/||T2|| : 7.4955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.653980 |
|
||
| 1 1 | 2 2 | 15 | | -0.429524 |
|
||
| 5 5 | 1 1 | 41 | | -0.599928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.039192 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.027333 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.027333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198244
|
||
|
||
|
||
Printed all double excitations greater than 0.026448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4476 % / 1.5797 %
|
||
|
||
||T1||/||T2|| : 6.9518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.865691 |
|
||
| 5 5 | 1 1 | 41 | | -0.438923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.044206 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.031278 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.031278 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.029691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.197962
|
||
|
||
|
||
Printed all double excitations greater than 0.028476
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.713693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.642477 17.482681
|
||
2 0.713684 19.420321
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.248651292860927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2498 % / 0.5744 %
|
||
|
||
||T1||/||T2|| : 10.9696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.706897 |
|
||
| 1 1 | 2 2 | 15 | | 0.210108 |
|
||
| 5 5 | 1 1 | 41 | | 0.645861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.019734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199174
|
||
|
||
|
||
Printed all double excitations greater than 0.018157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3969 % / 1.3413 %
|
||
|
||
||T1||/||T2|| : 7.5188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.654247 |
|
||
| 1 1 | 2 2 | 15 | | -0.429468 |
|
||
| 5 5 | 1 1 | 41 | | -0.599766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.038984 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.027232 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.027232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198254
|
||
|
||
|
||
Printed all double excitations greater than 0.026368
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.642477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.642468 17.482439
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.319867152797897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2486 % / 0.5728 %
|
||
|
||
||T1||/||T2|| : 10.9882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.706935 |
|
||
| 1 1 | 2 2 | 15 | | 0.210101 |
|
||
| 5 5 | 1 1 | 41 | | 0.645848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.019654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199177
|
||
|
||
|
||
Printed all double excitations greater than 0.018126
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.946645
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6362549871 17.3133789095
|
||
2 0.7196149244 19.5817181902
|
||
3 0.9433483976 25.6698156901
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.326079986917435
|
||
@@ 2 2 -107.242720049650899
|
||
@@ 2 3 -107.018986576448185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6924 %
|
||
|
||
Double Excitation Contribution : 5.3076 %
|
||
|
||
||T1||/||T2|| : 4.2238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.958819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.058364 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.090543 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.061770 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.061572 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.055472 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.061238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.194620
|
||
|
||
Printed all double excitations greater than 0.046077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4529 %
|
||
|
||
Double Excitation Contribution : 5.5471 %
|
||
|
||
||T1||/||T2|| : 4.1264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.966589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.100931 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.055464 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047917 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.058517 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.055026 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.060400 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.194374
|
||
|
||
Printed all double excitations greater than 0.047104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9221 %
|
||
|
||
Double Excitation Contribution : 5.0779 %
|
||
|
||
||T1||/||T2|| : 4.3235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.966404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.059527 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.073478 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.056353 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.056402 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053387 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.050717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194856
|
||
|
||
Printed all double excitations greater than 0.045069
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.943348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.636254 17.313358
|
||
2 0.719615 19.581718
|
||
3 0.943348 25.669802
|
||
|
||
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 -107.018987079403630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6924 %
|
||
|
||
Double Excitation Contribution : 5.3076 %
|
||
|
||
||T1||/||T2|| : 4.2238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.958819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.058363 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.090543 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.061770 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.061572 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.055472 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.061238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.194620
|
||
|
||
Printed all double excitations greater than 0.046077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4540 %
|
||
|
||
Double Excitation Contribution : 5.5460 %
|
||
|
||
||T1||/||T2|| : 4.1269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.966596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.100917 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.055459 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047917 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.058513 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.055021 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.060393 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.194375
|
||
|
||
Printed all double excitations greater than 0.047100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9220 %
|
||
|
||
Double Excitation Contribution : 5.0780 %
|
||
|
||
||T1||/||T2|| : 4.3235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.966403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.059527 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.073478 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.056353 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.056402 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053388 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.050717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194856
|
||
|
||
Printed all double excitations greater than 0.045069
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.719615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.636277 17.313975
|
||
2 0.719611 19.581614
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.242723890913396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7527 %
|
||
|
||
Double Excitation Contribution : 5.2473 %
|
||
|
||
||T1||/||T2|| : 4.2494
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.959159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057719 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.089777 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.061533 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.060976 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.055227 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.194682
|
||
|
||
Printed all double excitations greater than 0.045814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5320 %
|
||
|
||
Double Excitation Contribution : 5.4680 %
|
||
|
||
||T1||/||T2|| : 4.1579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.966999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.099754 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.054865 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047530 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.058018 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.054799 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.059840 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.194455
|
||
|
||
Printed all double excitations greater than 0.046768
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.636277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.636286 17.314225
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.326048903608097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7726 %
|
||
|
||
Double Excitation Contribution : 5.2274 %
|
||
|
||
||T1||/||T2|| : 4.2579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.959271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057505 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.089525 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.061451 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.060786 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.055145 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.194702
|
||
|
||
Printed all double excitations greater than 0.045727
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.932292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5484473228 14.9240108196
|
||
2 0.7036992067 19.1486294813
|
||
3 0.9296545188 25.2971862924
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.413887651218730
|
||
@@ 2 2 -107.258635767335349
|
||
@@ 2 3 -107.032680455260774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1855 % / 0.8733 %
|
||
|
||
||T1||/||T2|| : 9.6669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.953699 |
|
||
| 6 5 | 2 1 | 32 | | -0.256949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.022142 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023325 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.029174 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.026820 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.028162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3386 % / 1.2372 %
|
||
|
||
||T1||/||T2|| : 7.9032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.978804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.030295 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028303 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029374 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.030560 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.027282 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030318 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198418
|
||
|
||
|
||
Printed all double excitations greater than 0.025106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3976 % / 1.2075 %
|
||
|
||
||T1||/||T2|| : 7.8295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.969841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.029643 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028553 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (+) 797 | 0.025767 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.028544 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198388
|
||
|
||
|
||
Printed all double excitations greater than 0.025339
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.929655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548445 14.923941
|
||
2 0.703694 19.148486
|
||
3 0.929650 25.297073
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.032684610801269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1855 % / 0.8733 %
|
||
|
||
||T1||/||T2|| : 9.6669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.953699 |
|
||
| 6 5 | 2 1 | 32 | | -0.256949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.022142 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023325 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.029174 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.026820 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.028162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3386 % / 1.2372 %
|
||
|
||
||T1||/||T2|| : 7.9032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.978803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.030295 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028303 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029374 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.030560 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.027282 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030318 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198418
|
||
|
||
|
||
Printed all double excitations greater than 0.025106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3976 % / 1.2075 %
|
||
|
||
||T1||/||T2|| : 7.8295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.969842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.029643 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028553 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (+) 797 | 0.025767 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.028544 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198388
|
||
|
||
|
||
Printed all double excitations greater than 0.025339
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.703694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548451 14.924106
|
||
2 0.703672 19.147902
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.258662502139771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1839 % / 0.8647 %
|
||
|
||
||T1||/||T2|| : 9.7146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.953793 |
|
||
| 6 5 | 2 1 | 32 | | -0.256724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.021886 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023241 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.028936 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.026717 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.027918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.020479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3335 % / 1.2205 %
|
||
|
||
||T1||/||T2|| : 7.9594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.978884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.029940 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028004 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029142 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.030304 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.027176 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030049 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198440
|
||
|
||
|
||
Printed all double excitations greater than 0.024932
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.548451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548463 14.924449
|
||
|
||
Converged root to diff. -0.000013 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.413871535185891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1829 % / 0.8592 %
|
||
|
||
||T1||/||T2|| : 9.7448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.953858 |
|
||
| 6 5 | 2 1 | 32 | | -0.256593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.021740 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023190 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.028784 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.026648 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.027760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020417
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.946645
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6362549871 17.3133789095
|
||
2 0.7196149244 19.5817181902
|
||
3 0.9433483976 25.6698156901
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.326079986917449
|
||
@@ 3 2 -107.242720049650899
|
||
@@ 3 3 -107.018986576448157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6924 %
|
||
|
||
Double Excitation Contribution : 5.3076 %
|
||
|
||
||T1||/||T2|| : 4.2238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.958819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.058364 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.061572 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.055472 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.090543 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.061770 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.061238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.194620
|
||
|
||
Printed all double excitations greater than 0.046077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4529 %
|
||
|
||
Double Excitation Contribution : 5.5471 %
|
||
|
||
||T1||/||T2|| : 4.1264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.966589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.100931 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.055464 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047917 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.060400 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055494 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.058517 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.194374
|
||
|
||
Printed all double excitations greater than 0.047104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9221 %
|
||
|
||
Double Excitation Contribution : 5.0779 %
|
||
|
||
||T1||/||T2|| : 4.3235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.966404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.073478 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.056402 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.059527 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.056353 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053387 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.050717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194856
|
||
|
||
Printed all double excitations greater than 0.045069
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.943348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.636254 17.313358
|
||
2 0.719615 19.581718
|
||
3 0.943348 25.669802
|
||
|
||
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 -107.018987079403615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6924 %
|
||
|
||
Double Excitation Contribution : 5.3076 %
|
||
|
||
||T1||/||T2|| : 4.2238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.958819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.058363 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.061572 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.055472 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.090543 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.061770 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.061238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.194620
|
||
|
||
Printed all double excitations greater than 0.046077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4540 %
|
||
|
||
Double Excitation Contribution : 5.5460 %
|
||
|
||
||T1||/||T2|| : 4.1269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.966596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.100917 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.055459 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047917 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.060393 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055488 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.058513 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.194375
|
||
|
||
Printed all double excitations greater than 0.047100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9220 %
|
||
|
||
Double Excitation Contribution : 5.0780 %
|
||
|
||
||T1||/||T2|| : 4.3235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.966403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.073478 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.056402 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.059527 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.056353 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053388 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.050717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194856
|
||
|
||
Printed all double excitations greater than 0.045069
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.719615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.636277 17.313975
|
||
2 0.719611 19.581614
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.242723890913396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7527 %
|
||
|
||
Double Excitation Contribution : 5.2473 %
|
||
|
||
||T1||/||T2|| : 4.2494
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.959159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057719 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.060976 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.055227 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.089777 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.061533 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.194682
|
||
|
||
Printed all double excitations greater than 0.045814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5320 %
|
||
|
||
Double Excitation Contribution : 5.4680 %
|
||
|
||
||T1||/||T2|| : 4.1579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.966999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.099754 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.054865 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047530 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.059840 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055249 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.058018 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.054799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.194455
|
||
|
||
Printed all double excitations greater than 0.046768
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.636277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.636286 17.314225
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.326048903608097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7726 %
|
||
|
||
Double Excitation Contribution : 5.2274 %
|
||
|
||
||T1||/||T2|| : 4.2579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.959271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057505 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.060786 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.055145 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.089525 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.061451 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.194702
|
||
|
||
Printed all double excitations greater than 0.045727
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.932292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5484473228 14.9240108196
|
||
2 0.7036992067 19.1486294813
|
||
3 0.9296545188 25.2971862924
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.413887651218730
|
||
@@ 3 2 -107.258635767335349
|
||
@@ 3 3 -107.032680455260760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1855 % / 0.8733 %
|
||
|
||
||T1||/||T2|| : 9.6669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.953699 |
|
||
| 7 5 | 2 1 | 32 | | -0.256949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.022142 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.029174 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.026820 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023325 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.028162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3386 % / 1.2372 %
|
||
|
||
||T1||/||T2|| : 7.9032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.978804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.030295 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028303 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029374 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.030318 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027610 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030560 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198418
|
||
|
||
|
||
Printed all double excitations greater than 0.025106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3976 % / 1.2075 %
|
||
|
||
||T1||/||T2|| : 7.8295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.969841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.029643 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (+) 959 | 0.025767 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.028544 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028553 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198388
|
||
|
||
|
||
Printed all double excitations greater than 0.025339
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.929655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548445 14.923941
|
||
2 0.703694 19.148486
|
||
3 0.929650 25.297073
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.032684610801255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1855 % / 0.8733 %
|
||
|
||
||T1||/||T2|| : 9.6669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.953699 |
|
||
| 7 5 | 2 1 | 32 | | -0.256949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.022142 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.029174 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.026820 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023325 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.028162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3386 % / 1.2372 %
|
||
|
||
||T1||/||T2|| : 7.9032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.978803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.030295 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028303 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029374 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.030318 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027610 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030560 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198418
|
||
|
||
|
||
Printed all double excitations greater than 0.025106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3976 % / 1.2075 %
|
||
|
||
||T1||/||T2|| : 7.8295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.969842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.029643 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (+) 959 | 0.025767 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.028544 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028553 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198388
|
||
|
||
|
||
Printed all double excitations greater than 0.025339
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.703694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548451 14.924106
|
||
2 0.703672 19.147902
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.258662502139757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1839 % / 0.8647 %
|
||
|
||
||T1||/||T2|| : 9.7146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.953793 |
|
||
| 7 5 | 2 1 | 32 | | -0.256724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.021886 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.028936 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.026717 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023241 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.027918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.020479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3335 % / 1.2205 %
|
||
|
||
||T1||/||T2|| : 7.9594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.978884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.029940 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028004 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029142 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.030049 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027495 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030304 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198440
|
||
|
||
|
||
Printed all double excitations greater than 0.024932
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.548451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548463 14.924449
|
||
|
||
Converged root to diff. -0.000013 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.413871535185891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1829 % / 0.8592 %
|
||
|
||
||T1||/||T2|| : 9.7448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.953858 |
|
||
| 7 5 | 2 1 | 32 | | -0.256593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.021740 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.028784 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.026648 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023190 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.027760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020417
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.208371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9487910333 25.8179173425
|
||
2 0.9518858470 25.9021315067
|
||
3 1.1352047107 30.8904915407
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.013543940703087
|
||
@@ 4 2 -107.010449127019015
|
||
@@ 4 3 -106.827130263284943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2498 %
|
||
|
||
Double Excitation Contribution : 4.7502 %
|
||
|
||
||T1||/||T2|| : 4.4779
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.688768 |
|
||
| 3 2 | 1 1 | 7 | | 0.688768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049966 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047411 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.046131 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.046131 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047411 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195192
|
||
|
||
Printed all double excitations greater than 0.043590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1451 %
|
||
|
||
Double Excitation Contribution : 4.8549 %
|
||
|
||
||T1||/||T2|| : 4.4269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.688416 |
|
||
| 3 2 | 1 1 | 7 | | 0.688416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045439 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.045439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.195085
|
||
|
||
Printed all double excitations greater than 0.044068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5494 %
|
||
|
||
Double Excitation Contribution : 93.4506 %
|
||
|
||
||T1||/||T2|| : 0.2647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.247746 |
|
||
| 8 5 | 1 1 | 21 | | -0.061202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.640916 |
|
||
| 7 6 5 5 | 2 1 1 1 | 32 31 | 1172 | -0.193974 |
|
||
| 7 6 5 5 | 1 2 1 1 | 31 32 | 1209 | -0.193974 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.593295 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.194622 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.194622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.051184
|
||
|
||
Printed all double excitations greater than 0.193340
|
||
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= 1.135205
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.948828 25.818936
|
||
2 0.951923 25.903153
|
||
3 1.136963 30.938348
|
||
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= 1.136963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.948829 25.818961
|
||
2 0.951924 25.903159
|
||
3 1.136922 30.937224
|
||
|
||
Converged root to diff. 0.000041 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -106.825412861660567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2751 %
|
||
|
||
Double Excitation Contribution : 4.7249 %
|
||
|
||
||T1||/||T2|| : 4.4905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.688859 |
|
||
| 3 2 | 1 1 | 7 | | 0.688859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049818 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047264 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045934 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.045934 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047264 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195218
|
||
|
||
Printed all double excitations greater than 0.043474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1728 %
|
||
|
||
Double Excitation Contribution : 4.8272 %
|
||
|
||
||T1||/||T2|| : 4.4403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.688516 |
|
||
| 3 2 | 1 1 | 7 | | 0.688516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045241 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.045241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.195113
|
||
|
||
Printed all double excitations greater than 0.043942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7824 %
|
||
|
||
Double Excitation Contribution : 93.2176 %
|
||
|
||
||T1||/||T2|| : 0.2697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.252383 |
|
||
| 8 5 | 1 1 | 21 | | -0.061214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.639985 |
|
||
| 7 6 5 5 | 2 1 1 1 | 32 31 | 1172 | -0.194258 |
|
||
| 7 6 5 5 | 1 2 1 1 | 31 32 | 1209 | -0.194258 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.591867 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.194877 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.194877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.052086
|
||
|
||
Printed all double excitations greater than 0.193099
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.951924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.948929 25.821674
|
||
2 0.952018 25.905718
|
||
|
||
Converged root to diff. -0.000094 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.010317317408862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3351 %
|
||
|
||
Double Excitation Contribution : 4.6649 %
|
||
|
||
||T1||/||T2|| : 4.5207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.689075 |
|
||
| 3 2 | 1 1 | 7 | | 0.689075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049473 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046918 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045464 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.045464 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046918 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.195279
|
||
|
||
Printed all double excitations greater than 0.043197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2361 %
|
||
|
||
Double Excitation Contribution : 4.7639 %
|
||
|
||
||T1||/||T2|| : 4.4712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.688745 |
|
||
| 3 2 | 1 1 | 7 | | 0.688745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.044794 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.044794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.195178
|
||
|
||
Printed all double excitations greater than 0.043653
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.948929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.948929 25.821671
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.013405985945070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3351 %
|
||
|
||
Double Excitation Contribution : 4.6649 %
|
||
|
||
||T1||/||T2|| : 4.5207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.689075 |
|
||
| 3 2 | 1 1 | 7 | | 0.689075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049473 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046918 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045464 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.045464 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046918 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.195279
|
||
|
||
Printed all double excitations greater than 0.043197
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.213094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9354218393 25.4541230686
|
||
2 0.9535182227 25.9465507077
|
||
3 1.2120434657 32.9813804256
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.026913134679404
|
||
@@ 4 2 -107.008816751367107
|
||
@@ 4 3 -106.750291508270365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3081 % / 1.1079 %
|
||
|
||
||T1||/||T2|| : 8.3440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.699757 |
|
||
| 3 2 | 1 1 | 7 | | 0.699757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.004990 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.004990 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007711 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006216 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005742 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005019 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005362 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009547 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.006221 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006570 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006025 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010045 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005180 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009942 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.016786 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011932 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005362 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009547 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006570 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.006221 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006216 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005742 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007711 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.005019 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006905 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008510 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006905 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.011658 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.015418 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006448 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.007287 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006025 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010045 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.016786 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.005180 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009942 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011932 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.011658 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.015418 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007287 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006448 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004937 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005366 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005932 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006722 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004803 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020576 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005587 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006748 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006277 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007060 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018438 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013655 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023791 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.013015 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013884 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005959 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005845 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007075 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008923 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008580 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007660 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.016045 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.022039 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.008160 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011659 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005159 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007718 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.013655 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.023791 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.013015 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.013884 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005959 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005845 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006277 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.007060 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004937 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.007075 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008923 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.016045 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.022039 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.008160 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.011659 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005159 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.007718 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005587 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006748 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005366 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005932 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006722 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004803 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018438 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007660 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020576 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008580 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004775 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004894 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.017608 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012988 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.004775 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004894 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017608 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012988 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006995 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006995 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005353 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005042 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005588 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005342 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.005353 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.005588 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005342 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.198579
|
||
|
||
|
||
Printed all double excitations greater than 0.004760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3199 % / 1.2306 %
|
||
|
||
||T1||/||T2|| : 7.9686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.700291 |
|
||
| 3 2 | 1 1 | 7 | | 0.700291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008718 |
|
||
| 3 2 1 1 | 1 1 2 1 | 8 1 | (-) 8 | -0.005135 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005978 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (-) 267 | -0.005135 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005391 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005391 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007922 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006546 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.006009 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005156 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007922 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005156 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006795 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011013 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005422 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.010394 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.018530 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.012821 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007922 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | 0.005156 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006546 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.006009 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007922 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | 0.005156 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.005552 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.005052 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012601 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.016512 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.006963 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.007499 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006795 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011013 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.018530 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | 0.005422 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.010394 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.012821 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012601 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016512 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007499 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006963 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005922 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.006067 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005260 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005466 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005922 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006827 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.023646 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005526 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006675 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005922 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.006067 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006400 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007243 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020159 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013413 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023958 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012864 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013882 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.006067 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005936 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007002 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008852 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009775 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007513 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.015899 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.022131 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.008063 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011640 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005251 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007823 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.013413 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.023958 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012864 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.013882 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.006067 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | -0.005936 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.006400 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.007243 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005260 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.007002 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.008852 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.015899 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.022131 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.008063 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.011640 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.005251 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.007823 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005526 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.006675 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005466 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005922 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006827 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020159 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.007513 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.023646 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009775 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005251 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005251 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.005019 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.018016 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.013513 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005019 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018016 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.013513 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007306 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007306 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006209 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005016 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005876 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006915 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.006209 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.005876 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.006915 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.198444
|
||
|
||
|
||
Printed all double excitations greater than 0.004981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2493 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2900 % / 1.4607 %
|
||
|
||
||T1||/||T2|| : 7.4913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.986020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.031898 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.031898 |
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.026531 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.030523 |
|
||
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.027220 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.030523 |
|
||
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.027220 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.029109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198242
|
||
|
||
|
||
Printed all double excitations greater than 0.026463
|
||
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= 1.212043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.935420 25.454078
|
||
2 0.953517 25.946505
|
||
3 1.212042 32.981348
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -106.750292717861043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3081 % / 1.1079 %
|
||
|
||
||T1||/||T2|| : 8.3440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.699757 |
|
||
| 3 2 | 1 1 | 7 | | 0.699757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.004990 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.004990 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007711 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006216 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005742 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005019 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005362 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009547 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.006221 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006570 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006025 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010045 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005180 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009942 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.016786 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011932 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005362 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009547 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006570 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.006221 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006216 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005742 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007711 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.005019 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006905 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008510 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006905 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.011658 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.015418 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006448 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.007287 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006025 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010045 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.016786 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.005180 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009942 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011932 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.011658 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.015418 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007287 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006448 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004937 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005366 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005932 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006722 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004803 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020576 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005587 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006748 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006277 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007060 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018438 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013655 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023791 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.013015 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013884 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005959 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005845 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007075 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008923 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008580 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007660 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.016045 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.022039 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.008160 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011659 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005159 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007718 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.013655 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.023791 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.013015 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.013884 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005959 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005845 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006277 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.007060 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004937 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.007075 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008923 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.016045 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.022039 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.008160 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.011659 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005159 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.007718 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005587 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006748 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005366 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005932 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006722 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004803 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018438 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007660 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020576 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008580 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004775 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004894 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.017608 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012988 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.004775 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004894 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017608 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012988 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006995 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006995 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005353 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005042 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005588 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005342 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.005353 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.005588 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005342 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.198579
|
||
|
||
|
||
Printed all double excitations greater than 0.004760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3199 % / 1.2306 %
|
||
|
||
||T1||/||T2|| : 7.9686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.700291 |
|
||
| 3 2 | 1 1 | 7 | | 0.700291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008718 |
|
||
| 3 2 1 1 | 1 1 2 1 | 8 1 | (-) 8 | -0.005135 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005978 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (-) 267 | -0.005135 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005391 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005391 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007922 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006546 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.006009 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005156 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007922 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005156 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006795 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011013 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005422 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.010394 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.018530 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.012821 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007922 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | 0.005156 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006546 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.006009 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007922 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | 0.005156 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.005552 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.005052 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012601 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.016512 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.006963 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.007499 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006795 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011013 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.018530 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | 0.005422 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.010394 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.012821 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012601 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016512 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007499 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006963 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005922 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.006067 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005260 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005466 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005922 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006827 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.023646 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005526 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006675 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005922 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.006067 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006400 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007243 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020159 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013413 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023958 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012864 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013882 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.006067 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005936 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007002 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008852 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009775 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007513 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.015899 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.022131 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.008063 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011640 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005251 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007823 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.013413 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.023958 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012864 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.013882 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.006067 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | -0.005936 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.006400 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.007243 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005260 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.007002 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.008852 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.015899 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.022131 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.008063 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.011640 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.005251 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.007823 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005526 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.006675 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005466 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005922 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006827 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020159 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.007513 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.023646 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009775 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005251 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005251 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.005019 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.018016 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.013513 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005019 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018016 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.013513 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007306 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007306 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006209 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005016 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005876 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006915 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.006209 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.005876 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.006915 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.198444
|
||
|
||
|
||
Printed all double excitations greater than 0.004981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2493 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2900 % / 1.4607 %
|
||
|
||
||T1||/||T2|| : 7.4913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.986020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.031898 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.031898 |
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.026531 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.030523 |
|
||
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.027220 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.030523 |
|
||
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.027220 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.029109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198242
|
||
|
||
|
||
Printed all double excitations greater than 0.026463
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.953517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.935512 25.456583
|
||
2 0.953655 25.950264
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.953655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.935512 25.456587
|
||
2 0.953655 25.950269
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.008680109394760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3012 % / 1.0864 %
|
||
|
||
||T1||/||T2|| : 8.4302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.699855 |
|
||
| 3 2 | 1 1 | 7 | | 0.699855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.004979 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.004979 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007678 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006096 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005660 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005017 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005339 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009509 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.006219 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006545 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005974 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010000 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005164 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009913 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.016487 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011812 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005339 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009509 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006545 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.006219 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006096 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005660 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007678 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.005017 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006865 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008454 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006865 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.011427 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.015195 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006394 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.007164 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005974 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010000 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.016487 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.005164 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009913 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011812 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.011427 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.015195 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007164 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006394 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004931 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005311 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005912 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006706 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004794 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020334 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005581 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006744 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006263 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007054 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018219 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013419 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023439 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012784 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013670 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005928 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005819 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007066 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008907 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008564 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007652 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.015751 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.021719 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.008081 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011578 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005138 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007691 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.013419 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.023439 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012784 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.013670 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005928 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005819 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006263 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.007054 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004931 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.007066 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008907 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.015751 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.021719 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.008081 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.011578 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005138 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.007691 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005581 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006744 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005311 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005912 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006706 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004794 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018219 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007652 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020334 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008564 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004756 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004883 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.017295 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012854 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.004756 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004883 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017295 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012854 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006979 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006979 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005318 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.004993 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005554 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005326 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.005318 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.005554 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005326 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.004993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.198608
|
||
|
||
|
||
Printed all double excitations greater than 0.004712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4818 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3126 % / 1.2056 %
|
||
|
||
||T1||/||T2|| : 8.0541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.700405 |
|
||
| 3 2 | 1 1 | 7 | | 0.700405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008694 |
|
||
| 3 2 1 1 | 1 1 2 1 | 8 1 | (-) 8 | -0.005074 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005908 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (-) 267 | -0.005074 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005374 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005374 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007892 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006422 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005922 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005155 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007892 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005155 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006743 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010965 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005403 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.010366 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.018180 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.012682 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007892 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | 0.005155 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006422 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005922 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007892 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | 0.005155 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.005494 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.005029 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012373 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.016258 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.006904 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.007371 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006743 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.010965 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.018180 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | 0.005403 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.010366 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.012682 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012373 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016258 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007371 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006904 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005899 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.006029 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005257 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005413 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005899 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006812 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.023380 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005520 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006672 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005899 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.006029 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006384 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007233 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.019918 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013161 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023598 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012622 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013659 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.006029 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005909 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006994 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008837 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009756 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007502 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.015596 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.021807 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007976 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011558 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005229 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007795 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.013161 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.023598 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012622 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.013659 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.006029 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | -0.005909 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.006384 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.007233 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005257 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.006994 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.008837 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.015596 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.021807 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007976 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.011558 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.005229 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.007795 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005520 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.006672 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005413 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005899 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006812 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.019918 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.007502 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.023380 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009756 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005229 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005229 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004990 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.017657 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.013348 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.004990 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017657 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.013348 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007286 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007286 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006168 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.004964 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005837 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006891 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.006168 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.005837 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.006891 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.198476
|
||
|
||
|
||
Printed all double excitations greater than 0.004929
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.935512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.935517 25.456717
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.026817826644120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3008 % / 1.0853 %
|
||
|
||
||T1||/||T2|| : 8.4348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.699860 |
|
||
| 3 2 | 1 1 | 7 | | 0.699860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.004979 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.004979 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007674 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006091 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005656 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005017 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005336 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009505 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.006219 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006543 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005970 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009997 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005164 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009913 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.016472 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011806 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005336 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009505 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006543 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.006219 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006091 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005656 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007674 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.005017 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006860 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008448 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006860 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.011416 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.015184 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006391 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.007158 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005970 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009997 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.016472 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.005164 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009913 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011806 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.011416 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.015184 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007158 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006391 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004932 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005302 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005910 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006702 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004792 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020319 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005580 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006743 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006262 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007054 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018204 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013409 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023425 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012774 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013661 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005926 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005816 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007065 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008907 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008559 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007651 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.015741 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.021708 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.008075 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011572 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005136 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007690 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.013409 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.023425 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012774 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.013661 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005926 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005816 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006262 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.007054 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004932 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.007065 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008907 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.015741 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.021708 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.008075 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.011572 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005136 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.007690 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005580 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006743 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005302 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005910 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006702 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004792 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018204 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007651 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020319 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008559 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004753 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004883 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.017275 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012845 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.004753 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004883 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017275 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012845 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006980 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006980 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005314 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.004989 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005550 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005325 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.005314 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.005550 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005325 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.004989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.198609
|
||
|
||
|
||
Printed all double excitations greater than 0.004709
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.804924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6972572222 18.9733341658
|
||
2 0.7287943105 19.8315019925
|
||
3 0.8038511419 21.8739022687
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.265077751839726
|
||
@@ 5 2 -107.233540663538193
|
||
@@ 5 3 -107.158483832159874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6814 %
|
||
|
||
Double Excitation Contribution : 5.3186 %
|
||
|
||
||T1||/||T2|| : 4.2192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.887927 |
|
||
| 5 1 | 1 2 | 15 | | 0.317112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049865 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.046145 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.046145 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.055299 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.109832 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.046374 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.046374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.194609
|
||
|
||
Printed all double excitations greater than 0.046124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0881 %
|
||
|
||
Double Excitation Contribution : 5.9119 %
|
||
|
||
||T1||/||T2|| : 3.9894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.304721 |
|
||
| 1 5 | 2 1 | 46 | | 0.472121 |
|
||
| 5 1 | 1 2 | 15 | | 0.787842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.057610 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.063088 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.088517 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.054152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.193998
|
||
|
||
Printed all double excitations greater than 0.048629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8608 %
|
||
|
||
Double Excitation Contribution : 6.1392 %
|
||
|
||
||T1||/||T2|| : 3.9101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.845221 |
|
||
| 5 1 | 1 2 | 15 | | -0.432401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.053136 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.062194 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.062194 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.053136 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.095652 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.057986 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.057260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.193764
|
||
|
||
Printed all double excitations greater than 0.049555
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.803851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697257 18.973333
|
||
2 0.728794 19.831488
|
||
3 0.803851 21.873887
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -107.158484410046100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6814 %
|
||
|
||
Double Excitation Contribution : 5.3186 %
|
||
|
||
||T1||/||T2|| : 4.2192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.887927 |
|
||
| 5 1 | 1 2 | 15 | | 0.317111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049865 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.046145 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.046145 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.055299 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.109832 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.046375 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.046375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.194609
|
||
|
||
Printed all double excitations greater than 0.046124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0881 %
|
||
|
||
Double Excitation Contribution : 5.9119 %
|
||
|
||
||T1||/||T2|| : 3.9894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.304717 |
|
||
| 1 5 | 2 1 | 46 | | 0.472121 |
|
||
| 5 1 | 1 2 | 15 | | 0.787843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.057611 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.063088 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.088517 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.054152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.193998
|
||
|
||
Printed all double excitations greater than 0.048629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8608 %
|
||
|
||
Double Excitation Contribution : 6.1392 %
|
||
|
||
||T1||/||T2|| : 3.9101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.845222 |
|
||
| 5 1 | 1 2 | 15 | | -0.432399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.053136 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.062194 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.062194 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.053136 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.095652 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.057986 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.057260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.193764
|
||
|
||
Printed all double excitations greater than 0.049555
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.728794
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697277 18.973882
|
||
2 0.728804 19.831778
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.233530508398587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7025 %
|
||
|
||
Double Excitation Contribution : 5.2975 %
|
||
|
||
||T1||/||T2|| : 4.2281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.888031 |
|
||
| 5 1 | 1 2 | 15 | | 0.317191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049791 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.046078 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.046078 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.055216 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.109486 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.046247 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.046247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
Printed all single excitations greater than 0.194630
|
||
|
||
Printed all double excitations greater than 0.046033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1149 %
|
||
|
||
Double Excitation Contribution : 5.8851 %
|
||
|
||
||T1||/||T2|| : 3.9990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.304748 |
|
||
| 1 5 | 2 1 | 46 | | 0.472144 |
|
||
| 5 1 | 1 2 | 15 | | 0.787987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.057404 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.062944 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.088263 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.054013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194026
|
||
|
||
Printed all double excitations greater than 0.048519
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.697277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697286 18.974116
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -107.265049015638922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7114 %
|
||
|
||
Double Excitation Contribution : 5.2886 %
|
||
|
||
||T1||/||T2|| : 4.2318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.888086 |
|
||
| 5 1 | 1 2 | 15 | | 0.317202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049755 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.046052 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.046052 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.055179 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.109348 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.046187 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.046187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
Printed all single excitations greater than 0.194640
|
||
|
||
Printed all double excitations greater than 0.045994
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.773384
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6384491677 17.3730856006
|
||
2 0.7137128406 19.4211143219
|
||
3 0.7728389942 21.0300188023
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.323885806326018
|
||
@@ 5 2 -107.248622133391393
|
||
@@ 5 3 -107.189495979867175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1643 % / 0.6563 %
|
||
|
||
||T1||/||T2|| : 10.9940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.808228 |
|
||
| 5 1 | 1 2 | 15 | | 0.517244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003656 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.008126 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.006359 |
|
||
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.005106 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006915 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005388 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009881 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005397 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008085 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.011636 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004538 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.004290 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.011636 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004538 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010344 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | 0.003652 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009314 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005291 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006518 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.007121 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005636 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.009772 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.017559 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009468 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017740 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004615 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005636 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.009772 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.017559 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006518 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009468 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017740 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004615 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.007121 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005291 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013856 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004568 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013856 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004568 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.008059 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.013344 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.009771 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004906 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006319 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.009272 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.005207 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006950 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004587 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.008766 |
|
||
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | -0.003913 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007644 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006200 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008072 |
|
||
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004021 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004630 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.012755 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009929 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.011833 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004153 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008811 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.007544 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006330 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011731 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007056 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.007873 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.009892 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.005525 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005410 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004193 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.005211 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.006330 |
|
||
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004021 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.012755 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004630 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009929 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.011833 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004153 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008811 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.007544 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011731 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007056 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.007873 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006330 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.009892 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.005525 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005410 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004193 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.005211 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.006330 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005211 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.199178
|
||
|
||
|
||
Printed all double excitations greater than 0.003623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2939 % / 1.2728 %
|
||
|
||
||T1||/||T2|| : 7.9264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.530644 |
|
||
| 1 5 | 2 1 | 46 | | 0.545771 |
|
||
| 5 1 | 1 2 | 15 | | 0.630659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.030339 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.030876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2254 % / 0.6261 %
|
||
|
||
||T1||/||T2|| : 10.7908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.657971 |
|
||
| 6 2 | 2 1 | 30 | | 0.235751 |
|
||
| 7 3 | 1 1 | 37 | | -0.657971 |
|
||
| 7 3 | 2 1 | 38 | | 0.235751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.006522 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.012256 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005771 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.013417 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.005836 |
|
||
| 5 2 1 2 | 3 2 2 1 | 17 28 | (-) 1556 | -0.006875 |
|
||
| 5 2 1 2 | 4 2 2 1 | 18 28 | (-) 1557 | -0.004103 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003809 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.004527 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004530 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.005117 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (-) 1516 | 0.003886 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.008412 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012084 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.004991 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004862 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.009151 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.011733 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.005105 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.007233 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.005095 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.005885 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.015682 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.004527 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004530 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.005117 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (-) 1948 | 0.003886 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.008412 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012084 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.009151 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.011733 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.005105 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.007233 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.005095 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.005885 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004991 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004862 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.012799 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.012256 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007712 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003727 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005771 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004634 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.015682 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.006522 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003809 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.013417 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.005836 |
|
||
| 1 3 5 3 | 6 2 1 1 | 50 35 | (-) 1988 | -0.006875 |
|
||
| 1 3 5 3 | 7 2 1 1 | 51 35 | (-) 1989 | -0.004103 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004302 |
|
||
| 6 2 1 1 | 8 1 1 1 | 8 1 | (-) 3086 | 0.003776 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004636 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008471 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.008471 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.005906 |
|
||
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.004847 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004768 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009846 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.005381 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.009846 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.005381 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.004636 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.006057 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.007814 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003925 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004857 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.004847 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (+) 3831 | -0.006155 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.006385 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.009131 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007379 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006595 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003797 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008842 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.005354 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004041 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008842 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005354 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006565 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005221 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004302 |
|
||
| 7 3 1 1 | 8 1 1 1 | 8 1 | (-) 4606 | 0.003776 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.009846 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.005381 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.004636 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003925 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008471 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.005906 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.004847 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | 0.004768 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.004636 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009846 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.005381 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.006057 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.007814 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.008471 |
|
||
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.004847 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004857 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008842 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005354 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | -0.006565 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.009131 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007379 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003797 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.008842 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.005354 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (+) 5465 | -0.006155 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.006385 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004041 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006595 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005221 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004530 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004530 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.012799 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007712 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003727 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199147
|
||
|
||
|
||
Printed all double excitations greater than 0.003691
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.772839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.638449 17.373073
|
||
2 0.713712 19.421084
|
||
3 0.772839 21.030008
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -107.189496362231750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1643 % / 0.6563 %
|
||
|
||
||T1||/||T2|| : 10.9940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.808228 |
|
||
| 5 1 | 1 2 | 15 | | 0.517244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003656 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.008126 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.006359 |
|
||
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.005106 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006915 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005388 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009881 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005397 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008085 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.011636 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004538 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.004290 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.011636 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004538 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010344 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | 0.003652 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009314 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005291 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006518 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.007121 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005636 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.009772 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.017559 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009468 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017740 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004615 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005636 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.009772 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.017559 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006518 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009468 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017740 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004615 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.007121 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005291 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013856 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004568 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013856 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004568 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.008059 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.013344 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.009771 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004906 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006319 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.009272 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.005207 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006950 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004587 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.008766 |
|
||
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | -0.003913 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007644 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006200 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008072 |
|
||
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004021 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004630 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.012755 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009929 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.011833 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004153 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008811 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.007544 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006330 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011731 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007056 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.007873 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.009892 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.005525 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005410 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004193 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.005211 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.006330 |
|
||
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004021 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.012755 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004630 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009929 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.011833 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004153 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008811 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.007544 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011731 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007056 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.007873 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006330 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.009892 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.005525 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005410 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004193 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.005211 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.006330 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005211 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.199178
|
||
|
||
|
||
Printed all double excitations greater than 0.003623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2939 % / 1.2728 %
|
||
|
||
||T1||/||T2|| : 7.9264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.530644 |
|
||
| 1 5 | 2 1 | 46 | | 0.545771 |
|
||
| 5 1 | 1 2 | 15 | | 0.630659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.030339 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.030876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2254 % / 0.6261 %
|
||
|
||
||T1||/||T2|| : 10.7908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | -0.657971 |
|
||
| 6 2 | 2 1 | 30 | | 0.235751 |
|
||
| 7 3 | 1 1 | 37 | | -0.657971 |
|
||
| 7 3 | 2 1 | 38 | | 0.235751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.006522 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.012256 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005771 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.013417 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.005836 |
|
||
| 5 2 1 2 | 3 2 2 1 | 17 28 | (-) 1556 | -0.006875 |
|
||
| 5 2 1 2 | 4 2 2 1 | 18 28 | (-) 1557 | -0.004103 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003809 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.004527 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004530 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.005117 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (-) 1516 | 0.003886 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.008412 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012084 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.004991 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004862 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.009151 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.011733 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.005105 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.007233 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.005095 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.005885 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.015682 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.004527 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004530 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.005117 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (-) 1948 | 0.003886 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.008412 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012084 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.009151 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.011733 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.005105 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.007233 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.005095 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.005885 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004991 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004862 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.012799 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.012256 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007712 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003727 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005771 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004634 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.015682 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.006522 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003809 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.013417 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.005836 |
|
||
| 1 3 5 3 | 6 2 1 1 | 50 35 | (-) 1988 | -0.006875 |
|
||
| 1 3 5 3 | 7 2 1 1 | 51 35 | (-) 1989 | -0.004103 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004302 |
|
||
| 6 2 1 1 | 8 1 1 1 | 8 1 | (-) 3086 | 0.003776 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004636 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008471 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.008471 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.005906 |
|
||
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.004847 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004768 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009846 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.005381 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.009846 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.005381 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.004636 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.006057 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.007814 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003925 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004857 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.004847 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (+) 3831 | -0.006155 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.006385 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.009131 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007379 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006595 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003797 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008842 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.005354 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004041 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008842 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005354 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006565 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005221 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004302 |
|
||
| 7 3 1 1 | 8 1 1 1 | 8 1 | (-) 4606 | 0.003776 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.009846 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.005381 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.004636 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003925 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008471 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.005906 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.004847 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | 0.004768 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.004636 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009846 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.005381 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.006057 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.007814 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.008471 |
|
||
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.004847 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004857 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008842 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005354 |
|
||
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | -0.006565 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.009131 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007379 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003797 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.008842 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.005354 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (+) 5465 | -0.006155 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.006385 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004041 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006595 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005221 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004530 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004530 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.012799 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007712 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003727 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199147
|
||
|
||
|
||
Printed all double excitations greater than 0.003691
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.713712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.638440 17.372834
|
||
2 0.713699 19.420736
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.248636036558665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1638 % / 0.6548 %
|
||
|
||
||T1||/||T2|| : 11.0069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.808184 |
|
||
| 5 1 | 1 2 | 15 | | 0.517327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003654 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.008124 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.006347 |
|
||
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.005099 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006911 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005385 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009858 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005382 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008085 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.011612 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004536 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.004289 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.011612 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004536 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010325 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | 0.003644 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009304 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005291 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006515 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.007121 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005632 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.009754 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.017528 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009460 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017723 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004615 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005632 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.009754 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.017528 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006515 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009460 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017723 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004615 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.007121 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005291 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013833 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004567 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013833 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004567 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.008032 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.013323 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.009767 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004901 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006318 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.009263 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.005202 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006946 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004584 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.008747 |
|
||
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | -0.003911 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007642 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006181 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008059 |
|
||
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004019 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004624 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.012735 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009920 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.011808 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004152 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008802 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.007541 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006324 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011711 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007051 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.007858 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.009874 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.005518 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005408 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004190 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.005204 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.006324 |
|
||
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004019 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.012735 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004624 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009920 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.011808 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004152 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008802 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.007541 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011711 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007051 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.007858 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006324 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.009874 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.005518 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005408 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004190 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.005204 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.006324 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005204 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.199180
|
||
|
||
|
||
Printed all double excitations greater than 0.003619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2928 % / 1.2684 %
|
||
|
||
||T1||/||T2|| : 7.9406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.530787 |
|
||
| 1 5 | 2 1 | 46 | | 0.545718 |
|
||
| 5 1 | 1 2 | 15 | | 0.630630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.030249 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.030789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198433
|
||
|
||
|
||
Printed all double excitations greater than 0.024990
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.638440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.638434 17.372685
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -107.323900533720874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1632 % / 0.6528 %
|
||
|
||
||T1||/||T2|| : 11.0251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.808202 |
|
||
| 5 1 | 1 2 | 15 | | 0.517343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003651 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.008121 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.006334 |
|
||
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.005090 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006908 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005383 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009815 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005359 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008083 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.011577 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004534 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.004287 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.011577 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004534 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010289 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | 0.003631 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009288 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005285 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006512 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.007117 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005628 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.009729 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.017486 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009450 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017703 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004615 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005628 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.009729 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.017486 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006512 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009450 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017703 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004615 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.007117 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005285 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013802 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004566 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013802 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004566 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.007996 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.013298 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.009762 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004888 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006317 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.009255 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.005198 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006944 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004581 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.008715 |
|
||
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | -0.003906 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007641 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006157 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008036 |
|
||
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004017 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004617 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.012708 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009907 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.011769 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004150 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008786 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.007534 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006316 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011683 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007043 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.007839 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.009846 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.005507 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005403 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004189 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.005197 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.006316 |
|
||
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004017 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.012708 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004617 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009907 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.011769 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004150 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008786 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.007534 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011683 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007043 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.007839 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006316 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.009846 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.005507 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005403 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004189 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.005197 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.006316 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005197 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.199182
|
||
|
||
|
||
Printed all double excitations greater than 0.003613
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.995017
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6154485053 16.7472057383
|
||
2 0.7018595576 19.0985700820
|
||
3 0.9911711218 26.9711382119
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.346886468747357
|
||
@@ 6 2 -107.260475416464601
|
||
@@ 6 3 -106.971163852263913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5546 %
|
||
|
||
Double Excitation Contribution : 5.4454 %
|
||
|
||
||T1||/||T2|| : 4.1670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.936091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.085364 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.052072 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.056608 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.059471 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.066239 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.056919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
Printed all single excitations greater than 0.194478
|
||
|
||
Printed all double excitations greater than 0.046671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9875 %
|
||
|
||
Double Excitation Contribution : 5.0125 %
|
||
|
||
||T1||/||T2|| : 4.3532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.955709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.052685 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.058416 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.057220 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.053378 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.069458 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.052251 |
|
||
| 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | 0.045970 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.071178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.194923
|
||
|
||
Printed all double excitations greater than 0.044777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0998 %
|
||
|
||
Double Excitation Contribution : 5.9002 %
|
||
|
||
||T1||/||T2|| : 3.9936
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.958686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058104 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065132 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.056138 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.091979 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056589 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.059092 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.065643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.194010
|
||
|
||
Printed all double excitations greater than 0.048581
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.991171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615447 16.747151
|
||
2 0.701858 19.098533
|
||
3 0.991171 26.971125
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -106.971164321620520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5546 %
|
||
|
||
Double Excitation Contribution : 5.4454 %
|
||
|
||
||T1||/||T2|| : 4.1670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.936091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.085364 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.052071 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.056608 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.059471 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.066239 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.056919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
Printed all single excitations greater than 0.194478
|
||
|
||
Printed all double excitations greater than 0.046671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9875 %
|
||
|
||
Double Excitation Contribution : 5.0125 %
|
||
|
||
||T1||/||T2|| : 4.3532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.955710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.052685 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.058416 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.057220 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.053378 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.069458 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.052251 |
|
||
| 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | 0.045970 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.071178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.194923
|
||
|
||
Printed all double excitations greater than 0.044777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0998 %
|
||
|
||
Double Excitation Contribution : 5.9002 %
|
||
|
||
||T1||/||T2|| : 3.9936
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.958686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058104 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065132 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.056138 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.091979 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056589 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.059092 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.065643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.194010
|
||
|
||
Printed all double excitations greater than 0.048581
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.701858
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615444 16.747076
|
||
2 0.701868 19.098806
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.260466744210149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6379 %
|
||
|
||
Double Excitation Contribution : 5.3621 %
|
||
|
||
||T1||/||T2|| : 4.2011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.936490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.084470 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.051791 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.055941 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.059176 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.065580 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.055983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.194564
|
||
|
||
Printed all double excitations greater than 0.046313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0713 %
|
||
|
||
Double Excitation Contribution : 4.9287 %
|
||
|
||
||T1||/||T2|| : 4.3920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.956145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.052401 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.057705 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.056575 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.053070 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.068596 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.051684 |
|
||
| 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | 0.045769 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.070172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.195009
|
||
|
||
Printed all double excitations greater than 0.044401
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.615444
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615447 16.747160
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -107.346888133070820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6595 %
|
||
|
||
Double Excitation Contribution : 5.3405 %
|
||
|
||
||T1||/||T2|| : 4.2101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.936599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.084242 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.051716 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.055776 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.059099 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.065398 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.055754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.194586
|
||
|
||
Printed all double excitations greater than 0.046219
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.985173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5663371924 15.4108189337
|
||
2 0.6946367489 18.9020274595
|
||
3 0.9819939803 26.7214154908
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.395997781658366
|
||
@@ 6 2 -107.267698225160956
|
||
@@ 6 3 -106.980340993681878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2383 % / 0.9521 %
|
||
|
||
||T1||/||T2|| : 9.1106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.949509 |
|
||
| 6 1 | 2 2 | 10 | | -0.260302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027434 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.030250 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023374 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.026853 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.025886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198806
|
||
|
||
|
||
Printed all double excitations greater than 0.021821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2164 % / 1.1661 %
|
||
|
||
||T1||/||T2|| : 8.4459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.981342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.026890 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.029537 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.029826 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027104 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.042819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198613
|
||
|
||
|
||
Printed all double excitations greater than 0.023516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3951 % / 1.3783 %
|
||
|
||
||T1||/||T2|| : 7.4423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.962404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.033422 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.028183 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.034863 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.036438 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.030657 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.033893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.198219
|
||
|
||
|
||
Printed all double excitations greater than 0.026634
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.981994
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.566333 15.410701
|
||
2 0.694632 18.901892
|
||
3 0.981988 26.721255
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -106.980346908368034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2383 % / 0.9521 %
|
||
|
||
||T1||/||T2|| : 9.1106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.949509 |
|
||
| 6 1 | 2 2 | 10 | | -0.260302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027434 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.030250 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023374 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.026853 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.025886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198806
|
||
|
||
|
||
Printed all double excitations greater than 0.021821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2164 % / 1.1661 %
|
||
|
||
||T1||/||T2|| : 8.4459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.981342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.026890 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.029537 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.029826 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027104 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.042819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198613
|
||
|
||
|
||
Printed all double excitations greater than 0.023516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3951 % / 1.3783 %
|
||
|
||
||T1||/||T2|| : 7.4423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 17 | | 0.962405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.033422 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.028183 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.034863 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.036438 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.030657 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.033893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.198219
|
||
|
||
|
||
Printed all double excitations greater than 0.026634
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.694632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.566336 15.410776
|
||
2 0.694611 18.901332
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.267723788886443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8265 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2350 % / 0.9385 %
|
||
|
||
||T1||/||T2|| : 9.1769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.949635 |
|
||
| 6 1 | 2 2 | 10 | | -0.260070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027297 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.029928 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023268 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.026569 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.025486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198823
|
||
|
||
|
||
Printed all double excitations greater than 0.021666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2132 % / 1.1473 %
|
||
|
||
||T1||/||T2|| : 8.5148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.981390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.026753 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.029194 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.029502 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.026955 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.042268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
|
||
Printed all double excitations greater than 0.023328
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.566336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.566340 15.410908
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -107.395994525643289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2337 % / 0.9334 %
|
||
|
||
||T1||/||T2|| : 9.2024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.949691 |
|
||
| 6 1 | 2 2 | 10 | | -0.259991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027243 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.029808 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023226 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.026469 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.025334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198829
|
||
|
||
|
||
Printed all double excitations greater than 0.021606
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.995017
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6154485053 16.7472057383
|
||
2 0.7018595576 19.0985700820
|
||
3 0.9911711218 26.9711382119
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.346886468747371
|
||
@@ 7 2 -107.260475416464587
|
||
@@ 7 3 -106.971163852263913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5546 %
|
||
|
||
Double Excitation Contribution : 5.4454 %
|
||
|
||
||T1||/||T2|| : 4.1670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.936091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.056608 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.059471 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.085364 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.052072 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.066239 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.056919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
Printed all single excitations greater than 0.194478
|
||
|
||
Printed all double excitations greater than 0.046671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9875 %
|
||
|
||
Double Excitation Contribution : 5.0125 %
|
||
|
||
||T1||/||T2|| : 4.3532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.955709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.053378 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.057220 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.069458 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.058416 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.052685 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.052251 |
|
||
| 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | 0.045970 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.071178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.194923
|
||
|
||
Printed all double excitations greater than 0.044777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0998 %
|
||
|
||
Double Excitation Contribution : 5.9002 %
|
||
|
||
||T1||/||T2|| : 3.9936
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.958686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058104 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056589 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.059092 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.065643 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.056138 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065132 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.091979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.194010
|
||
|
||
Printed all double excitations greater than 0.048581
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.991171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615447 16.747151
|
||
2 0.701858 19.098533
|
||
3 0.991171 26.971125
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -106.971164321620506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5546 %
|
||
|
||
Double Excitation Contribution : 5.4454 %
|
||
|
||
||T1||/||T2|| : 4.1670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.936091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.056608 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.059471 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.085364 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.052071 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.066239 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.056919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
Printed all single excitations greater than 0.194478
|
||
|
||
Printed all double excitations greater than 0.046671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9875 %
|
||
|
||
Double Excitation Contribution : 5.0125 %
|
||
|
||
||T1||/||T2|| : 4.3532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.955710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.053378 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.057220 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.069458 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.058416 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.052685 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.052251 |
|
||
| 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | 0.045970 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.071178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.194923
|
||
|
||
Printed all double excitations greater than 0.044777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0998 %
|
||
|
||
Double Excitation Contribution : 5.9002 %
|
||
|
||
||T1||/||T2|| : 3.9936
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.958686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058104 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056589 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.059092 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.065643 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.056138 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065132 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.091979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.194010
|
||
|
||
Printed all double excitations greater than 0.048581
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.701858
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615444 16.747076
|
||
2 0.701868 19.098806
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.260466744210149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6379 %
|
||
|
||
Double Excitation Contribution : 5.3621 %
|
||
|
||
||T1||/||T2|| : 4.2011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.936490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.055941 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.059176 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.084470 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.051791 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.065580 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.055983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.194564
|
||
|
||
Printed all double excitations greater than 0.046313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0713 %
|
||
|
||
Double Excitation Contribution : 4.9287 %
|
||
|
||
||T1||/||T2|| : 4.3920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.956145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.053070 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.056575 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.068596 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.057705 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.052401 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.051684 |
|
||
| 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | 0.045769 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.070172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.195009
|
||
|
||
Printed all double excitations greater than 0.044401
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.615444
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615447 16.747160
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -107.346888133070834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6595 %
|
||
|
||
Double Excitation Contribution : 5.3405 %
|
||
|
||
||T1||/||T2|| : 4.2101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.936599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.055776 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.059099 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.084242 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.051716 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.065398 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.055754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.194586
|
||
|
||
Printed all double excitations greater than 0.046219
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.985173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5663371924 15.4108189337
|
||
2 0.6946367489 18.9020274595
|
||
3 0.9819939803 26.7214154908
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.395997781658366
|
||
@@ 7 2 -107.267698225160956
|
||
@@ 7 3 -106.980340993681892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2383 % / 0.9521 %
|
||
|
||
||T1||/||T2|| : 9.1106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.949509 |
|
||
| 7 1 | 2 2 | 10 | | -0.260302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.030250 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023374 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027434 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.026853 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.025886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198806
|
||
|
||
|
||
Printed all double excitations greater than 0.021821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2164 % / 1.1661 %
|
||
|
||
||T1||/||T2|| : 8.4459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.981342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027104 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.029826 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.029537 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.026890 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.042819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198613
|
||
|
||
|
||
Printed all double excitations greater than 0.023516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3951 % / 1.3783 %
|
||
|
||
||T1||/||T2|| : 7.4423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.962404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.036438 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.030657 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.033893 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.028183 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.033422 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.034863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.198219
|
||
|
||
|
||
Printed all double excitations greater than 0.026634
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.981994
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.566333 15.410701
|
||
2 0.694632 18.901892
|
||
3 0.981988 26.721255
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -106.980346908368006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2383 % / 0.9521 %
|
||
|
||
||T1||/||T2|| : 9.1106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.949509 |
|
||
| 7 1 | 2 2 | 10 | | -0.260302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.030250 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023374 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027434 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.026853 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.025886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198806
|
||
|
||
|
||
Printed all double excitations greater than 0.021821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2164 % / 1.1661 %
|
||
|
||
||T1||/||T2|| : 8.4459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.981342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027104 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.029826 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.029537 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.026890 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.042819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198613
|
||
|
||
|
||
Printed all double excitations greater than 0.023516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3951 % / 1.3783 %
|
||
|
||
||T1||/||T2|| : 7.4423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 20 | | 0.962405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.036438 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.030657 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.033893 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.028183 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.033422 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.034863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.198219
|
||
|
||
|
||
Printed all double excitations greater than 0.026634
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.694632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.566336 15.410776
|
||
2 0.694611 18.901332
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.267723788886428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8265 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2350 % / 0.9385 %
|
||
|
||
||T1||/||T2|| : 9.1769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.949635 |
|
||
| 7 1 | 2 2 | 10 | | -0.260070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.029928 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023268 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027297 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.026569 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.025486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198823
|
||
|
||
|
||
Printed all double excitations greater than 0.021666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2132 % / 1.1473 %
|
||
|
||
||T1||/||T2|| : 8.5148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.981390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.026955 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.029502 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.029194 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.026753 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.042268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
|
||
Printed all double excitations greater than 0.023328
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.566336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.566340 15.410908
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -107.395994525643289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2337 % / 0.9334 %
|
||
|
||
||T1||/||T2|| : 9.2024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.949691 |
|
||
| 7 1 | 2 2 | 10 | | -0.259991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.029808 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023226 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027243 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.026469 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.025334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198829
|
||
|
||
|
||
Printed all double excitations greater than 0.021606
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.215809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8318698833 22.6363310067
|
||
2 0.8335586244 22.6822839891
|
||
3 1.2136776979 33.0258501456
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.130465090735385
|
||
@@ 8 2 -107.128776349654430
|
||
@@ 8 3 -106.748657276080962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7330 %
|
||
|
||
Double Excitation Contribution : 3.2670 %
|
||
|
||
||T1||/||T2|| : 5.4415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.670122 |
|
||
| 7 2 | 1 1 | 7 | | -0.670122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.037531 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.037531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.196706
|
||
|
||
Printed all double excitations greater than 0.036149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3761 %
|
||
|
||
Double Excitation Contribution : 4.6239 %
|
||
|
||
||T1||/||T2|| : 4.5417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.669402 |
|
||
| 7 2 | 1 1 | 7 | | 0.669402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068648 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.195321
|
||
|
||
Printed all double excitations greater than 0.043007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5912 %
|
||
|
||
Double Excitation Contribution : 8.4088 %
|
||
|
||
||T1||/||T2|| : 3.3003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.952033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.059527 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.075459 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.094483 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.075459 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.094483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.191407
|
||
|
||
Printed all double excitations greater than 0.057996
|
||
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= 1.213678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.831869 22.636316
|
||
2 0.833559 22.682304
|
||
3 1.213681 33.025937
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -106.748654071568069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7330 %
|
||
|
||
Double Excitation Contribution : 3.2670 %
|
||
|
||
||T1||/||T2|| : 5.4415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.670122 |
|
||
| 7 2 | 1 1 | 7 | | -0.670122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.037531 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.037531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.196706
|
||
|
||
Printed all double excitations greater than 0.036149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3761 %
|
||
|
||
Double Excitation Contribution : 4.6239 %
|
||
|
||
||T1||/||T2|| : 4.5417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.669402 |
|
||
| 7 2 | 1 1 | 7 | | 0.669402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068648 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.195321
|
||
|
||
Printed all double excitations greater than 0.043006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5920 %
|
||
|
||
Double Excitation Contribution : 8.4080 %
|
||
|
||
||T1||/||T2|| : 3.3005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.952037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.059522 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.075450 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.094479 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.075450 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.094479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.191407
|
||
|
||
Printed all double excitations greater than 0.057993
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.833559
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.831988 22.639545
|
||
2 0.833863 22.690564
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.833863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.831988 22.639545
|
||
2 0.833863 22.690561
|
||
|
||
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 -107.128472181801001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7927 %
|
||
|
||
Double Excitation Contribution : 3.2073 %
|
||
|
||
||T1||/||T2|| : 5.4935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.670359 |
|
||
| 7 2 | 1 1 | 7 | | -0.670359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.036886 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.036886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.196767
|
||
|
||
Printed all double excitations greater than 0.035818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4945 %
|
||
|
||
Double Excitation Contribution : 4.5055 %
|
||
|
||
||T1||/||T2|| : 4.6038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.669854 |
|
||
| 7 2 | 1 1 | 7 | | 0.669854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.066870 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.066870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.195443
|
||
|
||
Printed all double excitations greater than 0.042452
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.831988
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.831988 22.639542
|
||
|
||
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 -107.130347091237951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7927 %
|
||
|
||
Double Excitation Contribution : 3.2073 %
|
||
|
||
||T1||/||T2|| : 5.4935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.670359 |
|
||
| 7 2 | 1 1 | 7 | | -0.670359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.036886 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.036886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.196767
|
||
|
||
Printed all double excitations greater than 0.035818
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.184020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8038162054 21.8729515982
|
||
2 0.8273608508 22.5136339921
|
||
3 1.1272709508 30.6746029502
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.158518768660741
|
||
@@ 8 2 -107.134974123190574
|
||
@@ 8 3 -106.835064023243390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2005 % / 0.6982 %
|
||
|
||
||T1||/||T2|| : 10.5009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.667711 |
|
||
| 6 3 | 2 1 | 16 | | -0.213378 |
|
||
| 7 2 | 1 1 | 7 | | 0.667711 |
|
||
| 7 2 | 2 1 | 8 | | -0.213378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004529 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004638 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004077 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005064 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004012 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005064 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004077 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004529 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010457 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004638 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005949 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004431 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.003808 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009982 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005591 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004387 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007220 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005993 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006596 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005228 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006153 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.008440 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003890 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008276 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004039 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.010384 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.006063 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005290 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.003955 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008569 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004753 |
|
||
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.004487 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006357 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.006361 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005514 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004431 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.003808 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008276 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.007220 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004039 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005993 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006596 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005228 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009982 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005591 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006153 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.008440 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004387 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003890 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.004487 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.010384 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.006063 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.003955 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006357 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.006361 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008569 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004753 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005290 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005514 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004586 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004250 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005865 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005227 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.004056 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017906 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006448 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005399 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.009920 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.011993 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009064 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.013418 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.014293 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004910 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005781 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004394 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006435 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.005105 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.007665 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005225 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006430 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.014242 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.006252 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.006130 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007639 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004415 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004541 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006421 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004622 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004415 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004586 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004250 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005865 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005227 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.004056 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010457 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.014293 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004910 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005949 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005781 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004394 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.009920 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.011993 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009064 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.013418 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006435 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017906 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006448 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.005399 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.014242 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.005105 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.007665 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005225 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006430 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.006252 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006130 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007639 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004541 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006421 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004622 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199099
|
||
|
||
|
||
Printed all double excitations greater than 0.003792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5623 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2454 % / 1.1923 %
|
||
|
||
||T1||/||T2|| : 8.2798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.675617 |
|
||
| 7 2 | 1 1 | 7 | | 0.675617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.036092 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.036092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.198557
|
||
|
||
|
||
Printed all double excitations greater than 0.023981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.0765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8807 % / 68.0429 %
|
||
|
||
||T1||/||T2|| : 0.6715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.548380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.525628 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.170684 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.525628 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.170684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
|
||
Printed all single excitations greater than 0.111493
|
||
|
||
|
||
Printed all double excitations greater than 0.166040
|
||
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= 1.127271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.803818 21.873003
|
||
2 0.827410 22.514968
|
||
3 1.128562 30.709747
|
||
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= 1.128562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.803819 21.873040
|
||
2 0.827411 22.514995
|
||
3 1.128542 30.709178
|
||
|
||
Converged root to diff. 0.000021 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -106.833793428920032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1997 % / 0.6963 %
|
||
|
||
||T1||/||T2|| : 10.5171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.667735 |
|
||
| 6 3 | 2 1 | 16 | | -0.213332 |
|
||
| 7 2 | 1 1 | 7 | | 0.667735 |
|
||
| 7 2 | 2 1 | 8 | | -0.213332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004523 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004632 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004076 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005061 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004010 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005061 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004076 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004523 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010423 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004632 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005945 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004425 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.003800 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009973 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005590 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004386 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007206 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005985 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006588 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005228 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006144 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.008436 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003888 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008268 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004038 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.010349 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.006049 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005284 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.003949 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008562 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004752 |
|
||
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.004484 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006352 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.006357 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005512 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004425 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.003800 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008268 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.007206 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004038 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005985 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006588 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005228 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009973 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005590 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006144 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.008436 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004386 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003888 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.004484 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.010349 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.006049 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.003949 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006352 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.006357 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008562 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004752 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005284 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005512 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004570 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004245 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005861 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005221 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.004051 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017859 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006443 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005397 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.009882 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.011958 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009030 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.013377 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.014250 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004906 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005779 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004393 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006429 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.005098 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.007657 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005222 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006429 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.014202 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.006240 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.006126 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007635 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004413 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004530 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006408 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004612 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004413 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004570 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004245 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005861 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005221 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.004051 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010423 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.014250 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004906 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005945 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005779 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004393 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.009882 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.011958 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009030 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.013377 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006429 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017859 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006443 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.005397 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.014202 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.005098 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.007657 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005222 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006429 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.006240 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006126 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007635 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004530 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006408 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004612 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199102
|
||
|
||
|
||
Printed all double excitations greater than 0.003786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2443 % / 1.1873 %
|
||
|
||
||T1||/||T2|| : 8.2979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.675646 |
|
||
| 7 2 | 1 1 | 7 | | 0.675646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.035947 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.035947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.9021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8715 % / 67.2264 %
|
||
|
||
||T1||/||T2|| : 0.6845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.555882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.522138 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.170033 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.522138 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.170033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
|
||
Printed all single excitations greater than 0.112964
|
||
|
||
|
||
Printed all double excitations greater than 0.165043
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.827411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.803845 21.873730
|
||
2 0.827674 22.522162
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.827674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.803845 21.873736
|
||
2 0.827674 22.522166
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -107.134660579885363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1956 % / 0.6862 %
|
||
|
||
||T1||/||T2|| : 10.6018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.667802 |
|
||
| 6 3 | 2 1 | 16 | | -0.213264 |
|
||
| 7 2 | 1 1 | 7 | | 0.667802 |
|
||
| 7 2 | 2 1 | 8 | | -0.213264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004503 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004616 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004071 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005051 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004000 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005051 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004071 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004503 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010248 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004616 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005940 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004411 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009933 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005588 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004377 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007140 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005907 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006559 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005226 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006092 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.008405 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003872 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008222 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004024 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.010124 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.005973 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005254 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.003925 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008526 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004739 |
|
||
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.004473 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006331 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.006328 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005494 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004411 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008222 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.007140 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004024 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005907 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006559 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005226 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009933 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005588 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006092 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.008405 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004377 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003872 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.004473 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.010124 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.005973 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.003925 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006331 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.006328 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008526 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004739 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005254 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005494 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004522 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004229 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005839 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005208 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.004042 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017628 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006425 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005393 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.009653 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.011739 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.008834 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.013136 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.014037 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004893 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005774 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004391 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006389 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.005072 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.007620 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005217 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006423 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.013945 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.006179 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.006103 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007610 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004411 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004489 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006363 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004583 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003764 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004411 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004522 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004229 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005839 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005208 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.004042 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010248 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.014037 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004893 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005940 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005774 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004391 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.009653 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.011739 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.008834 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.013136 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006389 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017628 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006425 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.005393 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.013945 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.005072 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.007620 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005217 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006423 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.006179 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006103 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007610 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004489 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006363 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004583 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003764 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199116
|
||
|
||
|
||
Printed all double excitations greater than 0.003756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2393 % / 1.1621 %
|
||
|
||
||T1||/||T2|| : 8.3882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.675779 |
|
||
| 7 2 | 1 1 | 7 | | 0.675779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.035189 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.035189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.198594
|
||
|
||
|
||
Printed all double excitations greater than 0.023675
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.803845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.803850 21.873862
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.158485308353207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1954 % / 0.6856 %
|
||
|
||
||T1||/||T2|| : 10.6073
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.667806 |
|
||
| 6 3 | 2 1 | 16 | | -0.213259 |
|
||
| 7 2 | 1 1 | 7 | | 0.667806 |
|
||
| 7 2 | 2 1 | 8 | | -0.213259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004500 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004614 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004071 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005050 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004000 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005050 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004071 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004500 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010237 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004614 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005938 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004410 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009929 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005588 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004377 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007137 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005904 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006556 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005225 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006090 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.008403 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003872 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008220 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004024 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.010115 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.005972 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005254 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.003922 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008523 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004739 |
|
||
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.004472 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006328 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.006327 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005494 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004410 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008220 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.007137 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004024 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005904 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006556 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005225 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009929 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005588 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006090 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.008403 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004377 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003872 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.004472 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.010115 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.005972 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.003922 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006328 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.006327 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008523 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004739 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005254 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005494 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004515 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004227 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005837 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005205 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.004040 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017612 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006423 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005392 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.009643 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.011727 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.008825 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.013124 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.014021 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004891 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005772 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004391 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006388 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.005069 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.007617 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005216 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006422 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.013933 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.006174 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.006102 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007609 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004409 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004483 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006357 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004578 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003761 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004409 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004515 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004227 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005837 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005205 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.004040 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010237 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.014021 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004891 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005938 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005772 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004391 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.009643 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.011727 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.008825 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.013124 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006388 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017612 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006423 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.005392 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.013933 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.005069 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.007617 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005216 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006422 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.006174 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006102 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007609 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004483 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006357 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004578 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003761 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199117
|
||
|
||
|
||
Printed all double excitations greater than 0.003754
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -107.6387066253
|
||
Total MP2 energy: -107.9410739071
|
||
Total CC2 energy: -107.9421774889
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7290940 | 19.83966 | 160017.628 | 96.40 |
|
||
| ^1Ag | 2 | 0.7503374 | 20.41772 | 164680.029 | 96.99 |
|
||
| ^1Ag | 3 | 0.8173507 | 22.24124 | 179387.735 | 95.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6444039 | 17.53512 | 141430.299 | 99.47 |
|
||
| ^3Ag | 2 | 0.7146525 | 19.44668 | 156848.082 | 98.77 |
|
||
| ^3Ag | 3 | 0.8039453 | 21.87647 | 176445.602 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6398075 | 17.41005 | 140421.523 | 96.85 |
|
||
| ^1B3u | 2 | 0.7236420 | 19.69130 | 158821.056 | 96.49 |
|
||
| ^1B3u | 3 | 0.9507388 | 25.87092 | 208663.042 | 96.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5496167 | 14.95583 | 120626.914 | 99.30 |
|
||
| ^3B3u | 2 | 0.7073881 | 19.24901 | 155253.731 | 98.96 |
|
||
| ^3B3u | 3 | 0.9365597 | 25.48509 | 205551.097 | 98.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6398075 | 17.41005 | 140421.523 | 96.85 |
|
||
| ^1B2u | 2 | 0.7236420 | 19.69130 | 158821.056 | 96.49 |
|
||
| ^1B2u | 3 | 0.9507388 | 25.87092 | 208663.042 | 96.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5496167 | 14.95583 | 120626.914 | 99.30 |
|
||
| ^3B2u | 2 | 0.7073881 | 19.24901 | 155253.731 | 98.96 |
|
||
| ^3B2u | 3 | 0.9365597 | 25.48509 | 205551.097 | 98.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9576251 | 26.05831 | 210174.419 | 97.16 |
|
||
| ^1B1g | 2 | 0.9615686 | 26.16561 | 211039.917 | 97.25 |
|
||
| ^1B1g | 3 | 1.2387777 | 33.70885 | 271880.268 | 96.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9438241 | 25.68276 | 207145.451 | 99.15 |
|
||
| ^3B1g | 2 | 0.9629872 | 26.20421 | 211351.259 | 99.07 |
|
||
| ^3B1g | 3 | 1.2207034 | 33.21703 | 267913.425 | 99.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7014710 | 19.08800 | 153955.088 | 96.79 |
|
||
| ^1B1u | 2 | 0.7315548 | 19.90662 | 160557.729 | 96.20 |
|
||
| ^1B1u | 3 | 0.8025540 | 21.83860 | 176140.239 | 95.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6401757 | 17.42007 | 140502.334 | 99.46 |
|
||
| ^3B1u | 2 | 0.7151618 | 19.46054 | 156959.876 | 98.92 |
|
||
| ^3B1u | 3 | 0.7777649 | 21.16406 | 170699.653 | 99.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6189084 | 16.84135 | 135834.681 | 96.61 |
|
||
| ^1B2g | 2 | 0.7042942 | 19.16482 | 154574.718 | 96.95 |
|
||
| ^1B2g | 3 | 0.9979034 | 27.15433 | 219014.473 | 96.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5684954 | 15.46955 | 124770.321 | 99.18 |
|
||
| ^3B2g | 2 | 0.6973282 | 18.97527 | 153045.856 | 99.12 |
|
||
| ^3B2g | 3 | 0.9875380 | 26.87227 | 216739.527 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6189084 | 16.84135 | 135834.681 | 96.61 |
|
||
| ^1B3g | 2 | 0.7042942 | 19.16482 | 154574.718 | 96.95 |
|
||
| ^1B3g | 3 | 0.9979034 | 27.15433 | 219014.473 | 96.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5684954 | 15.46955 | 124770.321 | 99.18 |
|
||
| ^3B3g | 2 | 0.6973282 | 18.97527 | 153045.856 | 99.12 |
|
||
| ^3B3g | 3 | 0.9875380 | 26.87227 | 216739.527 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8370498 | 22.77728 | 183711.190 | 97.78 |
|
||
| ^1Au | 2 | 0.8424854 | 22.92519 | 184904.174 | 97.50 |
|
||
| ^1Au | 3 | 1.2241332 | 33.31036 | 268666.176 | 97.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8078685 | 21.98322 | 177306.642 | 99.36 |
|
||
| ^3Au | 2 | 0.8373722 | 22.78606 | 183781.954 | 99.18 |
|
||
| ^3Au | 3 | 1.2026405 | 32.72551 | 263949.086 | 99.23 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.2130835240
|
||
2 ^1Ag -107.1918400593
|
||
3 ^1Ag -107.1248268214
|
||
1 ^3Ag -107.2977736241
|
||
2 ^3Ag -107.2275250366
|
||
3 ^3Ag -107.1382321633
|
||
1 ^1B3u -107.3023699456
|
||
2 ^1B3u -107.2185355048
|
||
3 ^1B3u -106.9914387037
|
||
1 ^3B3u -107.3925608225
|
||
2 ^3B3u -107.2347894344
|
||
3 ^3B3u -107.0056177704
|
||
1 ^1B2u -107.3023699456
|
||
2 ^1B2u -107.2185355048
|
||
3 ^1B2u -106.9914387037
|
||
1 ^3B2u -107.3925608225
|
||
2 ^3B2u -107.2347894344
|
||
3 ^3B2u -107.0056177704
|
||
1 ^1B1g -106.9845523634
|
||
2 ^1B1g -106.9806088682
|
||
3 ^1B1g -106.7033998260
|
||
1 ^3B1g -106.9983533614
|
||
2 ^3B1g -106.9791902899
|
||
3 ^3B1g -106.7214740939
|
||
1 ^1B1u -107.2407064882
|
||
2 ^1B1u -107.2106226425
|
||
3 ^1B1u -107.1396234991
|
||
1 ^3B1u -107.3020017464
|
||
2 ^3B1u -107.2270156674
|
||
3 ^3B1u -107.1644126367
|
||
1 ^1B2g -107.3232691388
|
||
2 ^1B2g -107.2378832434
|
||
3 ^1B2g -106.9442741157
|
||
1 ^3B2g -107.3736820724
|
||
2 ^3B2g -107.2448492554
|
||
3 ^3B2g -106.9546395317
|
||
1 ^1B3g -107.3232691388
|
||
2 ^1B3g -107.2378832434
|
||
3 ^1B3g -106.9442741157
|
||
1 ^3B3g -107.3736820724
|
||
2 ^3B3g -107.2448492554
|
||
3 ^3B3g -106.9546395317
|
||
1 ^1Au -107.1051277099
|
||
2 ^1Au -107.0996920726
|
||
3 ^1Au -106.7180443101
|
||
1 ^3Au -107.1343089758
|
||
2 ^3Au -107.1048052861
|
||
3 ^3Au -106.7395369537
|
||
|
||
|
||
Total SCF energy: -107.6387066253
|
||
Total RSTAR energy: -107.9421774889
|
||
Total CCSD energy: -107.9535613680
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7290137 | 19.83747 | 160000.006 | 95.59 |
|
||
| ^1Ag | 2 | 0.7466662 | 20.31782 | 163874.293 | 95.94 |
|
||
| ^1Ag | 3 | 0.8187255 | 22.27865 | 179689.469 | 95.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6426060 | 17.48620 | 141035.717 | 99.31 |
|
||
| ^3Ag | 2 | 0.7143442 | 19.43829 | 156780.426 | 98.61 |
|
||
| ^3Ag | 3 | 0.8066335 | 21.94961 | 177035.579 | 98.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6365233 | 17.32068 | 139700.708 | 95.60 |
|
||
| ^1B3u | 2 | 0.7205703 | 19.60771 | 158146.891 | 95.54 |
|
||
| ^1B3u | 3 | 0.9466455 | 25.75953 | 207764.670 | 95.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5479126 | 14.90946 | 120252.924 | 99.11 |
|
||
| ^3B3u | 2 | 0.7040755 | 19.15887 | 154526.705 | 98.73 |
|
||
| ^3B3u | 3 | 0.9322920 | 25.36895 | 204614.432 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6365233 | 17.32068 | 139700.708 | 95.60 |
|
||
| ^1B2u | 2 | 0.7205703 | 19.60771 | 158146.891 | 95.54 |
|
||
| ^1B2u | 3 | 0.9466455 | 25.75953 | 207764.670 | 95.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5479126 | 14.90946 | 120252.924 | 99.11 |
|
||
| ^3B2u | 2 | 0.7040755 | 19.15887 | 154526.705 | 98.73 |
|
||
| ^3B2u | 3 | 0.9322920 | 25.36895 | 204614.432 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9516756 | 25.89641 | 208868.655 | 96.21 |
|
||
| ^1B1g | 2 | 0.9546795 | 25.97815 | 209527.938 | 96.17 |
|
||
| ^1B1g | 3 | 1.2083711 | 32.88145 | 265206.791 | 55.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9377329 | 25.51701 | 205808.583 | 98.90 |
|
||
| ^3B1g | 2 | 0.9562686 | 26.02139 | 209876.696 | 98.80 |
|
||
| ^3B1g | 3 | 1.2130943 | 33.00998 | 266243.430 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6982458 | 19.00024 | 153247.241 | 95.54 |
|
||
| ^1B1u | 2 | 0.7301717 | 19.86898 | 160254.152 | 95.19 |
|
||
| ^1B1u | 3 | 0.8049238 | 21.90309 | 176660.351 | 95.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6383548 | 17.37052 | 140102.687 | 99.31 |
|
||
| ^3B1u | 2 | 0.7138532 | 19.42493 | 156672.667 | 98.74 |
|
||
| ^3B1u | 3 | 0.7733836 | 21.04484 | 169738.069 | 99.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6160620 | 16.76390 | 135209.973 | 95.52 |
|
||
| ^1B2g | 2 | 0.7017584 | 19.09582 | 154018.159 | 95.90 |
|
||
| ^1B2g | 3 | 0.9950166 | 27.07578 | 218380.909 | 95.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5667394 | 15.42176 | 124384.930 | 99.01 |
|
||
| ^3B2g | 2 | 0.6941550 | 18.88892 | 152349.403 | 98.87 |
|
||
| ^3B2g | 3 | 0.9851732 | 26.80793 | 216220.531 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6160620 | 16.76390 | 135209.973 | 95.52 |
|
||
| ^1B3g | 2 | 0.7017584 | 19.09582 | 154018.159 | 95.90 |
|
||
| ^1B3g | 3 | 0.9950166 | 27.07578 | 218380.909 | 95.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5667394 | 15.42176 | 124384.930 | 99.01 |
|
||
| ^3B3g | 2 | 0.6941550 | 18.88892 | 152349.403 | 98.87 |
|
||
| ^3B3g | 3 | 0.9851732 | 26.80793 | 216220.531 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8336552 | 22.68491 | 182966.160 | 97.25 |
|
||
| ^1Au | 2 | 0.8363508 | 22.75826 | 183557.786 | 96.31 |
|
||
| ^1Au | 3 | 1.2158092 | 33.08385 | 266839.273 | 94.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8045468 | 21.89283 | 176577.621 | 99.25 |
|
||
| ^3Au | 2 | 0.8303587 | 22.59521 | 182242.663 | 98.87 |
|
||
| ^3Au | 3 | 1.1840198 | 32.21882 | 259862.307 | 92.72 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.2245476921
|
||
2 ^1Ag -107.2068951424
|
||
3 ^1Ag -107.1348358979
|
||
1 ^3Ag -107.3109553523
|
||
2 ^3Ag -107.2392171776
|
||
3 ^3Ag -107.1469279097
|
||
1 ^1B3u -107.3170381036
|
||
2 ^1B3u -107.2329911063
|
||
3 ^1B3u -107.0069158683
|
||
1 ^3B3u -107.4056487250
|
||
2 ^3B3u -107.2494858860
|
||
3 ^3B3u -107.0212694113
|
||
1 ^1B2u -107.3170381036
|
||
2 ^1B2u -107.2329911063
|
||
3 ^1B2u -107.0069158683
|
||
1 ^3B2u -107.4056487250
|
||
2 ^3B2u -107.2494858860
|
||
3 ^3B2u -107.0212694113
|
||
1 ^1B1g -107.0018857448
|
||
2 ^1B1g -106.9988818281
|
||
3 ^1B1g -106.7451903040
|
||
1 ^3B1g -107.0158284553
|
||
2 ^3B1g -106.9972927723
|
||
3 ^3B1g -106.7404670328
|
||
1 ^1B1u -107.2553155560
|
||
2 ^1B1u -107.2233897172
|
||
3 ^1B1u -107.1486375772
|
||
1 ^3B1u -107.3152065508
|
||
2 ^3B1u -107.2397081654
|
||
3 ^3B1u -107.1801778153
|
||
1 ^1B2g -107.3374993980
|
||
2 ^1B2g -107.2518029940
|
||
3 ^1B2g -106.9585447247
|
||
1 ^3B2g -107.3868219213
|
||
2 ^3B2g -107.2594064064
|
||
3 ^3B2g -106.9683881300
|
||
1 ^1B3g -107.3374993980
|
||
2 ^1B3g -107.2518029940
|
||
3 ^1B3g -106.9585447247
|
||
1 ^3B3g -107.3868219213
|
||
2 ^3B3g -107.2594064064
|
||
3 ^3B3g -106.9683881300
|
||
1 ^1Au -107.1199061971
|
||
2 ^1Au -107.1172105476
|
||
3 ^1Au -106.7377521710
|
||
1 ^3Au -107.1490145225
|
||
2 ^3Au -107.1232026896
|
||
3 ^3Au -106.7695415657
|
||
|
||
|
||
Total SCF energy: -107.6387066253
|
||
Total RSTAR energy: -107.9535613680
|
||
Total CC3 energy: -107.9623349740
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7279173 | 19.80764 | 159759.380 | 94.55 |
|
||
| ^1Ag | 2 | 0.7450728 | 20.27446 | 163524.569 | 95.18 |
|
||
| ^1Ag | 3 | 0.8169805 | 22.23117 | 179306.496 | 93.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6424678 | 17.48244 | 141005.387 | 99.18 |
|
||
| ^3Ag | 2 | 0.7136837 | 19.42032 | 156635.461 | 98.26 |
|
||
| ^3Ag | 3 | 0.8051274 | 21.90863 | 176705.046 | 97.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6362861 | 17.31422 | 139648.649 | 94.77 |
|
||
| ^1B3u | 2 | 0.7196111 | 19.58161 | 157936.376 | 94.53 |
|
||
| ^1B3u | 3 | 0.9433479 | 25.66980 | 207040.930 | 94.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5484634 | 14.92445 | 120373.810 | 98.96 |
|
||
| ^3B3u | 2 | 0.7036725 | 19.14790 | 154438.255 | 98.45 |
|
||
| ^3B3u | 3 | 0.9296504 | 25.29707 | 204034.669 | 98.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6362861 | 17.31422 | 139648.649 | 94.77 |
|
||
| ^1B2u | 2 | 0.7196111 | 19.58161 | 157936.376 | 94.53 |
|
||
| ^1B2u | 3 | 0.9433479 | 25.66980 | 207040.930 | 94.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5484634 | 14.92445 | 120373.810 | 98.96 |
|
||
| ^3B2u | 2 | 0.7036725 | 19.14790 | 154438.255 | 98.45 |
|
||
| ^3B2u | 3 | 0.9296504 | 25.29707 | 204034.669 | 98.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9489290 | 25.82167 | 208265.838 | 95.34 |
|
||
| ^1B1g | 2 | 0.9520177 | 25.90572 | 208943.722 | 95.24 |
|
||
| ^1B1g | 3 | 1.1369221 | 30.93722 | 249525.559 | 6.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9355171 | 25.45672 | 205322.279 | 98.61 |
|
||
| ^3B1g | 2 | 0.9536549 | 25.95027 | 209303.048 | 98.48 |
|
||
| ^3B1g | 3 | 1.2120423 | 32.98135 | 266012.525 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6972860 | 18.97412 | 153036.577 | 94.71 |
|
||
| ^1B1u | 2 | 0.7288045 | 19.83178 | 159954.090 | 94.11 |
|
||
| ^1B1u | 3 | 0.8038506 | 21.87389 | 176424.805 | 93.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6384344 | 17.37268 | 140120.162 | 99.18 |
|
||
| ^3B1u | 2 | 0.7136989 | 19.42074 | 156638.810 | 98.44 |
|
||
| ^3B1u | 3 | 0.7728386 | 21.03001 | 169618.468 | 99.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6154468 | 16.74716 | 135074.967 | 94.66 |
|
||
| ^1B2g | 2 | 0.7018682 | 19.09881 | 154042.270 | 95.07 |
|
||
| ^1B2g | 3 | 0.9911707 | 26.97113 | 217536.812 | 94.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5663404 | 15.41091 | 124297.360 | 98.83 |
|
||
| ^3B2g | 2 | 0.6946112 | 18.90133 | 152449.532 | 98.64 |
|
||
| ^3B2g | 3 | 0.9819881 | 26.72125 | 215521.467 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6154468 | 16.74716 | 135074.967 | 94.66 |
|
||
| ^1B3g | 2 | 0.7018682 | 19.09881 | 154042.270 | 95.07 |
|
||
| ^1B3g | 3 | 0.9911707 | 26.97113 | 217536.812 | 94.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5663404 | 15.41091 | 124297.360 | 98.83 |
|
||
| ^3B3g | 2 | 0.6946112 | 18.90133 | 152449.532 | 98.64 |
|
||
| ^3B3g | 3 | 0.9819881 | 26.72125 | 215521.467 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8319879 | 22.63954 | 182600.232 | 96.79 |
|
||
| ^1Au | 2 | 0.8338628 | 22.69056 | 183011.727 | 95.49 |
|
||
| ^1Au | 3 | 1.2136809 | 33.02594 | 266372.166 | 91.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8038497 | 21.87386 | 176424.607 | 99.12 |
|
||
| ^3Au | 2 | 0.8276744 | 22.52217 | 181653.531 | 98.60 |
|
||
| ^3Au | 3 | 1.1285415 | 30.70918 | 247686.237 | 31.90 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.2344176737
|
||
2 ^1Ag -107.2172622109
|
||
3 ^1Ag -107.1453544597
|
||
1 ^3Ag -107.3198671528
|
||
2 ^3Ag -107.2486512929
|
||
3 ^3Ag -107.1572075355
|
||
1 ^1B3u -107.3260489036
|
||
2 ^1B3u -107.2427238909
|
||
3 ^1B3u -107.0189870794
|
||
1 ^3B3u -107.4138715352
|
||
2 ^3B3u -107.2586625021
|
||
3 ^3B3u -107.0326846108
|
||
1 ^1B2u -107.3260489036
|
||
2 ^1B2u -107.2427238909
|
||
3 ^1B2u -107.0189870794
|
||
1 ^3B2u -107.4138715352
|
||
2 ^3B2u -107.2586625021
|
||
3 ^3B2u -107.0326846108
|
||
1 ^1B1g -107.0134059859
|
||
2 ^1B1g -107.0103173174
|
||
3 ^1B1g -106.8254128617
|
||
1 ^3B1g -107.0268178266
|
||
2 ^3B1g -107.0086801094
|
||
3 ^3B1g -106.7502927179
|
||
1 ^1B1u -107.2650490156
|
||
2 ^1B1u -107.2335305084
|
||
3 ^1B1u -107.1584844100
|
||
1 ^3B1u -107.3239005337
|
||
2 ^3B1u -107.2486360366
|
||
3 ^3B1u -107.1894963622
|
||
1 ^1B2g -107.3468881331
|
||
2 ^1B2g -107.2604667442
|
||
3 ^1B2g -106.9711643216
|
||
1 ^3B2g -107.3959945256
|
||
2 ^3B2g -107.2677237889
|
||
3 ^3B2g -106.9803469084
|
||
1 ^1B3g -107.3468881331
|
||
2 ^1B3g -107.2604667442
|
||
3 ^1B3g -106.9711643216
|
||
1 ^3B3g -107.3959945256
|
||
2 ^3B3g -107.2677237889
|
||
3 ^3B3g -106.9803469084
|
||
1 ^1Au -107.1303470912
|
||
2 ^1Au -107.1284721818
|
||
3 ^1Au -106.7486540716
|
||
1 ^3Au -107.1584853084
|
||
2 ^3Au -107.1346605799
|
||
3 ^3Au -106.8337934289
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 4910.650 1154.945
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:36:58 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 hour 21 minutes 51 seconds
|
||
Total wall time used in DALTON: 19 minutes 15 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:36:58 2019
|
||
Host name : nazare089.cluster
|