18417 lines
868 KiB
Plaintext
18417 lines
868 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) : Thu Jan 23 20:25:05 2020
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Host name : nazare091.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
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||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.400
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 0.70000000 Isotope 1
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|
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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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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
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||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
|
||
|
||
|
||
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: 0.740848 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.842835 0.000000 1.000000 0.000000
|
||
IC 3.842835 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 131512.03 MHz ( 4.386769 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 35.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.25 seconds
|
||
Total CPU time used in HERMIT: 2.43 seconds
|
||
Total wall time used in HERMIT: 0.62 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
|
||
-15.872666 -1.439216 -0.347950
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.730317
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.730317
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.739831 -0.777219 -0.100718
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.287083
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.287083
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:25:05 2020
|
||
Host name : nazare091.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.22 seconds
|
||
WALL time used in FORMSUP is 0.19 seconds
|
||
@ 1 -107.301220122 5.55D+00 -1.07D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.973155
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.085543779 1.52D+00 -7.84D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.933166
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.146808744 2.08D-01 -6.13D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950392
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.150202426 5.18D-02 -3.39D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950289
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.150453881 5.36D-03 -2.51D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950505
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.150457041 6.20D-04 -3.16D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950513
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.150457080 7.71D-05 -3.88D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950514
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.150457080 1.12D-05 -6.70D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950514
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.150457080 9.17D-07 -9.32D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.150457080499 9.17D-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 -15.59238279 -1.66717404 -0.66097795 0.30094545 0.38895816
|
||
0.78281555 1.07139085 1.21750973 1.70650876 2.54403887
|
||
2.60565201 3.04851891 3.17548039 3.53446839 5.14995713
|
||
6.60130363 6.72306051 7.37457729 7.83058578 8.73214067
|
||
9.14398724 9.86568831 9.97232398
|
||
|
||
2 B3u -0.83818174 0.31570892 1.13902999 1.25718301 2.45658818
|
||
2.75063360 3.07443062 4.11597930 7.02898673 7.12014924
|
||
8.64466055 8.65016739 8.92712919 11.35085213 14.32937894
|
||
26.45283847
|
||
|
||
3 B2u -0.83818174 0.31570892 1.13902999 1.25718301 2.45658818
|
||
2.75063360 3.07443062 4.11597930 7.02898673 7.12014924
|
||
8.64466055 8.65016739 8.92712919 11.35085213 14.32937894
|
||
26.45283847
|
||
|
||
4 B1g 0.78281555 2.54403887 3.17548039 6.72306051 7.37457729
|
||
8.73214067 9.97232398 10.25749429
|
||
|
||
5 B1u -15.52765545 -0.64364482 0.27728479 0.62124789 0.99645010
|
||
1.17811143 1.45516829 2.11334791 2.70737855 2.89232693
|
||
3.61782556 3.83447377 4.43750201 4.47544210 6.46244725
|
||
7.56527786 7.80444473 7.86838386 8.27928338 9.94239414
|
||
9.97666514 13.12454785
|
||
|
||
6 B2g 0.30533356 0.65878286 1.39470570 2.04461549 3.12039805
|
||
3.14084282 3.67945060 5.73055823 8.34482177 8.48829950
|
||
8.90113472 10.03681791 10.73507805 14.87032946 18.98127422
|
||
28.61907431
|
||
|
||
7 B3g 0.30533356 0.65878286 1.39470570 2.04461549 3.12039805
|
||
3.14084282 3.67945060 5.73055823 8.34482177 8.48829950
|
||
8.90113472 10.03681791 10.73507805 14.87032946 18.98127422
|
||
28.61907431
|
||
|
||
8 Au 1.17811143 2.89232693 4.43750201 7.80444473 7.86838386
|
||
9.97666514 13.35690874 14.91786836
|
||
|
||
E(LUMO) : 0.27728479 au (symmetry 5)
|
||
- E(HOMO) : -0.64364482 au (symmetry 5)
|
||
------------------------------------------
|
||
gap : 0.92092961 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.508 0.259
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.150457080499
|
||
@ Nuclear repulsion: 35.000000000000
|
||
@ Electronic energy: -143.150457080499
|
||
|
||
@ Final gradient norm: 0.000000916627
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:25:06 2020
|
||
Host name : nazare091.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 23Jan20 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 0.7070 -0.0197 0.0015 -0.0917 0.0160 -0.0000 0.1068
|
||
2 N :s 0.0196 0.8191 0.1239 -0.1523 -0.0253 -0.0000 0.7334
|
||
3 N :s 0.0028 -0.0257 -0.0130 0.7505 -0.7645 -0.0000 -2.4403
|
||
4 N :s -0.0056 -0.2260 0.1306 -0.0710 -0.5597 0.0000 -0.8492
|
||
5 N :s -0.0057 -0.1991 0.2425 -2.9931 0.9676 0.0000 2.5337
|
||
6 N :pz -0.0209 -0.6087 0.8174 0.2292 0.1552 0.0000 -0.2403
|
||
7 N :pz 0.0046 0.0342 -0.0215 -0.1582 -0.1925 -0.0000 0.2355
|
||
8 N :pz 0.0101 0.2544 -0.1994 0.7026 0.5206 -0.0000 -1.5466
|
||
9 N :pz 0.0051 0.1395 -0.1032 -0.3499 -2.6356 -0.0000 -2.4889
|
||
10 N :dxx -0.0013 -0.0030 0.0041 0.0307 -0.0096 -0.0837 -0.0521
|
||
11 N :dyy -0.0013 -0.0030 0.0041 0.0307 -0.0096 0.0837 -0.0521
|
||
12 N :dzz 0.0026 0.0144 -0.0143 0.0230 -0.0010 0.0000 0.0082
|
||
13 N :dxx 0.0001 -0.0041 0.0020 0.0567 -0.0319 0.3686 -0.1235
|
||
14 N :dyy 0.0001 -0.0041 0.0020 0.0567 -0.0319 -0.3686 -0.1235
|
||
15 N :dzz -0.0096 -0.0120 0.0198 0.0884 -0.0718 -0.0000 -0.1491
|
||
16 N :dxx -0.0002 -0.0013 -0.0082 0.5399 -0.3802 -0.3079 -1.1816
|
||
17 N :dyy -0.0002 -0.0013 -0.0082 0.5399 -0.3802 0.3079 -1.1816
|
||
18 N :dzz -0.0004 0.0008 -0.0114 0.6921 0.2577 0.0000 0.8991
|
||
19 N :fxxz 0.0005 0.0005 -0.0027 -0.0090 -0.0102 0.0025 -0.0035
|
||
20 N :fyyz 0.0005 0.0005 -0.0027 -0.0090 -0.0102 -0.0025 -0.0035
|
||
21 N :fzzz -0.0001 -0.0021 0.0011 -0.0087 -0.0074 0.0000 -0.0110
|
||
22 N :fxxz -0.0000 -0.0070 0.0048 -0.0894 -0.0862 0.0004 0.0905
|
||
23 N :fyyz -0.0000 -0.0070 0.0048 -0.0894 -0.0862 -0.0004 0.0905
|
||
24 N :fzzz 0.0005 -0.0069 0.0046 -0.1033 -0.1771 0.0000 -0.1706
|
||
25 N :g500 -0.0001 -0.0000 0.0001 0.0092 -0.0066 -0.0353 -0.0219
|
||
26 N :g500 -0.0003 -0.0000 0.0002 0.0183 -0.0132 0.0000 -0.0438
|
||
27 N :g500 0.0006 0.0021 -0.0022 0.0146 -0.0021 -0.0390 -0.0142
|
||
28 N :g500 -0.0001 -0.0000 0.0001 0.0092 -0.0066 0.0353 -0.0219
|
||
29 N :g500 0.0006 0.0021 -0.0022 0.0146 -0.0021 0.0390 -0.0142
|
||
30 N :g500 0.0008 0.0025 -0.0033 0.0071 0.0075 0.0000 0.0200
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.1874 -0.0824 -0.0000 0.1333 0.3447 0.0000
|
||
2 N :s 1.0885 -0.2900 -0.0000 0.1671 0.8057 0.0000
|
||
3 N :s -0.9520 1.9550 0.0000 -5.1777 -2.7672 -0.0000
|
||
4 N :s 4.0772 8.7303 -0.0000 7.0130 6.6837 0.0000
|
||
5 N :s 2.4612 -0.8276 -0.0000 2.0728 2.1344 0.0000
|
||
6 N :pz 0.5116 -0.2652 -0.0000 0.2787 -0.3439 0.0000
|
||
7 N :pz -0.4281 -6.1290 0.0000 -2.7521 0.4323 0.0000
|
||
8 N :pz 2.0010 25.7908 0.0000 9.4780 -2.1982 -0.0000
|
||
9 N :pz 1.0998 1.3477 0.0000 -1.6007 0.6852 0.0000
|
||
10 N :dxx -0.0517 0.0202 0.1743 -0.0751 -0.1323 -0.0824
|
||
11 N :dyy -0.0517 0.0202 -0.1743 -0.0751 -0.1323 0.0824
|
||
12 N :dzz -0.0602 0.0686 -0.0000 -0.0165 -0.1189 0.0000
|
||
13 N :dxx -0.1199 -0.0821 -1.1559 -0.3324 -0.2903 0.6452
|
||
14 N :dyy -0.1199 -0.0821 1.1559 -0.3324 -0.2903 -0.6452
|
||
15 N :dzz -0.2300 -0.6721 0.0000 -0.7673 -0.4367 -0.0000
|
||
16 N :dxx -0.6537 0.7693 0.2565 -1.1195 -0.9068 -0.1142
|
||
17 N :dyy -0.6537 0.7693 -0.2565 -1.1195 -0.9068 0.1142
|
||
18 N :dzz -2.3812 -4.4569 -0.0000 -0.6861 -1.6947 -0.0000
|
||
19 N :fxxz 0.0079 -0.0837 -0.0081 -0.0695 0.0473 -0.0403
|
||
20 N :fyyz 0.0079 -0.0837 0.0081 -0.0695 0.0473 0.0403
|
||
21 N :fzzz 0.0280 0.0241 -0.0000 -0.0214 0.0653 0.0000
|
||
22 N :fxxz -0.0859 -2.3364 0.1301 -1.0935 0.3882 0.3732
|
||
23 N :fyyz -0.0859 -2.3364 -0.1301 -1.0935 0.3882 -0.3732
|
||
24 N :fzzz 0.1096 -1.7662 0.0000 -1.4596 0.7182 0.0000
|
||
25 N :g500 -0.0155 0.0056 0.0882 -0.0456 -0.0389 -0.0338
|
||
26 N :g500 -0.0310 0.0111 0.0000 -0.0912 -0.0777 0.0000
|
||
27 N :g500 -0.0300 0.0420 0.0974 -0.0159 -0.0756 -0.0467
|
||
28 N :g500 -0.0155 0.0056 -0.0882 -0.0456 -0.0389 0.0338
|
||
29 N :g500 -0.0300 0.0420 -0.0974 -0.0159 -0.0756 0.0467
|
||
30 N :g500 -0.0339 -0.0377 -0.0000 0.0196 -0.0609 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.7501 -0.2361 0.2084 0.6406 -0.0000 0.0631 -0.5958
|
||
2 N :px -0.0200 0.6274 0.6836 1.8654 0.0000 0.0409 2.0879
|
||
3 N :px -0.1214 -2.7318 -4.0011 -7.1726 -0.0000 -3.0606 -8.1119
|
||
4 N :px -0.1205 1.0260 0.5289 0.5838 0.0000 0.3025 0.6905
|
||
5 N :dxz -0.0192 0.0028 -0.1585 0.0654 -0.0000 -0.2445 0.0452
|
||
6 N :dxz -0.0253 0.0299 0.7827 -0.5394 0.0000 2.2327 -0.3097
|
||
7 N :dxz -0.0213 -0.0020 -1.2230 0.6731 -0.0000 -1.3589 0.4603
|
||
8 N :fxxx -0.0005 0.0182 0.0203 0.0441 0.0141 0.0205 0.0695
|
||
9 N :fxyy -0.0005 0.0182 0.0203 0.0441 -0.0422 0.0205 0.0695
|
||
10 N :fxzz 0.0052 0.0146 0.0176 0.0484 0.0000 0.0049 0.0762
|
||
11 N :fxxx 0.0010 0.3000 0.3533 0.8537 -0.1242 0.2113 1.2624
|
||
12 N :fxyy 0.0010 0.3000 0.3533 0.8537 0.3726 0.2113 1.2624
|
||
13 N :fxzz 0.0053 0.2997 0.5723 0.7278 0.0000 1.0523 0.8414
|
||
14 N :g500 -0.0006 -0.0013 -0.0631 0.0379 -0.0024 -0.1306 0.0150
|
||
15 N :g500 -0.0006 -0.0013 -0.0631 0.0379 0.0072 -0.1306 0.0150
|
||
16 N :g500 -0.0020 0.0014 -0.0976 0.0673 -0.0000 -0.2512 0.0567
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.3271 -0.9914 0.0000 1.7756
|
||
2 N :px 1.2709 0.6371 -0.0000 0.6443
|
||
3 N :px -0.1684 4.3775 -0.0000 -3.0502
|
||
4 N :px -0.1299 -0.0340 -0.0000 -0.3355
|
||
5 N :dxz 0.0672 1.2885 0.0000 -0.1426
|
||
6 N :dxz -0.1081 -6.3730 -0.0000 -1.0928
|
||
7 N :dxz 0.8983 0.9595 0.0000 0.5123
|
||
8 N :fxxx -0.0037 -0.0131 -0.0348 -0.1449
|
||
9 N :fxyy -0.0037 -0.0131 0.1045 -0.1449
|
||
10 N :fxzz 0.0338 -0.0469 -0.0000 0.2693
|
||
11 N :fxxx 0.2286 -0.4749 0.0353 0.4623
|
||
12 N :fxyy 0.2286 -0.4749 -0.1060 0.4623
|
||
13 N :fxzz -1.0910 -1.0223 0.0000 -0.2659
|
||
14 N :g500 0.0334 0.5103 0.1152 0.0887
|
||
15 N :g500 0.0334 0.5103 -0.3456 0.0887
|
||
16 N :g500 0.1276 0.9770 0.0000 0.2963
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.7501 -0.2361 0.2084 0.6406 0.0000 0.0631 -0.5958
|
||
2 N :py -0.0200 0.6274 0.6836 1.8654 -0.0000 0.0409 2.0879
|
||
3 N :py -0.1214 -2.7318 -4.0011 -7.1726 -0.0000 -3.0606 -8.1119
|
||
4 N :py -0.1205 1.0260 0.5289 0.5838 -0.0000 0.3025 0.6905
|
||
5 N :dyz -0.0192 0.0028 -0.1585 0.0654 0.0000 -0.2445 0.0452
|
||
6 N :dyz -0.0253 0.0299 0.7827 -0.5394 0.0000 2.2327 -0.3097
|
||
7 N :dyz -0.0213 -0.0020 -1.2230 0.6731 -0.0000 -1.3589 0.4603
|
||
8 N :fxxy -0.0005 0.0182 0.0203 0.0441 -0.0422 0.0205 0.0695
|
||
9 N :fyyy -0.0005 0.0182 0.0203 0.0441 0.0141 0.0205 0.0695
|
||
10 N :fyzz 0.0052 0.0146 0.0176 0.0484 0.0000 0.0049 0.0762
|
||
11 N :fxxy 0.0010 0.3000 0.3533 0.8537 0.3726 0.2113 1.2624
|
||
12 N :fyyy 0.0010 0.3000 0.3533 0.8537 -0.1242 0.2113 1.2624
|
||
13 N :fyzz 0.0053 0.2997 0.5723 0.7278 0.0000 1.0523 0.8414
|
||
14 N :g500 -0.0006 -0.0013 -0.0631 0.0379 0.0072 -0.1306 0.0150
|
||
15 N :g500 -0.0006 -0.0013 -0.0631 0.0379 -0.0024 -0.1306 0.0150
|
||
16 N :g500 -0.0020 0.0014 -0.0976 0.0673 -0.0000 -0.2512 0.0567
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.3271 -0.9914 -0.0000 1.7756
|
||
2 N :py 1.2709 0.6371 0.0000 0.6443
|
||
3 N :py -0.1684 4.3775 -0.0000 -3.0502
|
||
4 N :py -0.1299 -0.0340 0.0000 -0.3355
|
||
5 N :dyz 0.0672 1.2885 -0.0000 -0.1426
|
||
6 N :dyz -0.1081 -6.3730 0.0000 -1.0928
|
||
7 N :dyz 0.8983 0.9595 -0.0000 0.5123
|
||
8 N :fxxy -0.0037 -0.0131 0.1045 -0.1449
|
||
9 N :fyyy -0.0037 -0.0131 -0.0348 -0.1449
|
||
10 N :fyzz 0.0338 -0.0469 -0.0000 0.2693
|
||
11 N :fxxy 0.2286 -0.4749 -0.1060 0.4623
|
||
12 N :fyyy 0.2286 -0.4749 0.0353 0.4623
|
||
13 N :fyzz -1.0910 -1.0223 0.0000 -0.2659
|
||
14 N :g500 0.0334 0.5103 -0.3456 0.0887
|
||
15 N :g500 0.0334 0.5103 0.1152 0.0887
|
||
16 N :g500 0.1276 0.9770 -0.0000 0.2963
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1673 -0.3486 -0.1648 -0.0000 1.7186 0.9301 1.8470
|
||
2 N :dxy -0.7371 2.3117 1.2904 0.0000 -7.3859 -4.1544 -6.4315
|
||
3 N :dxy 0.6158 -0.5131 -0.2284 0.0000 0.5736 0.2912 0.4067
|
||
4 N :fxyz -0.0049 0.0163 -0.0805 -0.0000 -0.2783 0.7418 -0.0483
|
||
5 N :fxyz -0.0009 -0.2602 0.7465 0.0000 0.0437 -0.5349 0.1494
|
||
6 N :g500 0.0705 -0.1764 -0.0675 -0.1828 0.7162 0.3625 0.7630
|
||
7 N :g500 0.0705 -0.1764 -0.0675 0.1828 0.7162 0.3625 0.7630
|
||
8 N :g500 0.0779 -0.1947 -0.0933 -0.0000 0.9811 0.7246 0.2072
|
||
|
||
Orbital 8
|
||
1 N :dxy -1.7277
|
||
2 N :dxy 11.6049
|
||
3 N :dxy -0.5711
|
||
4 N :fxyz -0.0200
|
||
6 N :g500 -1.3169
|
||
7 N :g500 -1.3169
|
||
8 N :g500 -1.2664
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7108 -0.0032 0.0399 0.0899 -0.0530 -0.0000 -0.1594
|
||
2 N :s 0.0128 0.5581 0.3584 0.2290 0.1087 0.0000 -0.8056
|
||
3 N :s 0.0009 0.0076 0.9432 -2.9459 -3.3492 0.0000 5.1072
|
||
4 N :s 0.0049 -0.0263 15.4381 -25.1842 -47.4172 0.0000 30.7304
|
||
5 N :s -0.0067 -0.0914 22.5271 64.0406 -12.9506 -0.0000 -57.5534
|
||
6 N :pz -0.0121 0.3931 0.1570 -0.1623 0.0990 0.0000 -0.2855
|
||
7 N :pz 0.0100 -0.0148 0.1780 -2.2371 -1.1075 0.0000 4.2354
|
||
8 N :pz -0.0108 0.0067 -11.7811 19.5395 35.9372 -0.0000 -31.9809
|
||
9 N :pz 0.0032 0.0306 -6.7528 -12.6211 4.7102 0.0000 10.3531
|
||
10 N :dxx -0.0012 0.0016 -0.0124 -0.0231 0.0268 -0.0560 0.0440
|
||
11 N :dyy -0.0012 0.0016 -0.0124 -0.0231 0.0268 0.0560 0.0440
|
||
12 N :dzz 0.0005 0.0008 -0.0260 -0.0770 0.0331 0.0000 0.1280
|
||
13 N :dxx -0.0002 0.0016 -0.0497 -0.2570 0.0532 0.1684 0.5005
|
||
14 N :dyy -0.0002 0.0016 -0.0497 -0.2570 0.0532 -0.1684 0.5005
|
||
15 N :dzz -0.0064 0.0102 0.7267 -0.2896 -1.9278 -0.0000 0.3140
|
||
16 N :dxx 0.0009 0.0120 0.0842 -3.4952 -1.3129 -0.9192 5.3855
|
||
17 N :dyy 0.0009 0.0120 0.0842 -3.4952 -1.3129 0.9192 5.3855
|
||
18 N :dzz 0.0017 0.0016 1.6024 -4.7600 -5.6800 0.0000 6.3768
|
||
19 N :fxxz -0.0000 0.0009 0.0201 -0.0075 -0.0503 0.0045 0.0110
|
||
20 N :fyyz -0.0000 0.0009 0.0201 -0.0075 -0.0503 -0.0045 0.0110
|
||
21 N :fzzz -0.0000 -0.0003 -0.0107 -0.0427 0.0138 0.0000 0.0851
|
||
22 N :fxxz 0.0019 0.0006 0.5136 -1.3337 -1.6948 0.2154 2.3869
|
||
23 N :fyyz 0.0019 0.0006 0.5136 -1.3337 -1.6948 -0.2154 2.3869
|
||
24 N :fzzz 0.0019 -0.0003 0.3873 -1.2334 -1.3426 0.0000 2.2529
|
||
25 N :g500 -0.0002 0.0004 -0.0036 0.0021 0.0099 -0.0217 -0.0039
|
||
26 N :g500 -0.0003 0.0007 -0.0072 0.0041 0.0198 0.0000 -0.0078
|
||
27 N :g500 0.0003 -0.0004 -0.0242 -0.0896 0.0296 -0.0496 0.1702
|
||
28 N :g500 -0.0002 0.0004 -0.0036 0.0021 0.0099 0.0217 -0.0039
|
||
29 N :g500 0.0003 -0.0004 -0.0242 -0.0896 0.0296 0.0496 0.1702
|
||
30 N :g500 0.0005 -0.0005 -0.0183 -0.0622 0.0240 0.0000 0.1163
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1917 -0.1751 -0.0000 -0.0408 -0.3454
|
||
2 N :s 1.2551 -0.5929 -0.0000 -0.2123 -0.6640
|
||
3 N :s 2.9500 10.4266 -0.0000 6.9059 2.6964
|
||
4 N :s 66.3529 54.2668 -0.0000 -22.0971 -54.8043
|
||
5 N :s 25.5201 -39.3515 0.0000 5.9570 -36.4716
|
||
6 N :pz -0.0060 1.0093 -0.0000 0.0443 -0.5790
|
||
7 N :pz 0.3339 8.4512 -0.0000 -2.0313 4.8479
|
||
8 N :pz -47.5724 -69.5035 0.0000 7.5720 20.6780
|
||
9 N :pz -6.4613 5.5584 -0.0000 -1.1541 7.4253
|
||
10 N :dxx -0.0498 0.0269 0.0676 0.0181 0.1578
|
||
11 N :dyy -0.0498 0.0269 -0.0676 0.0181 0.1578
|
||
12 N :dzz -0.1406 0.2256 -0.0000 0.0055 0.3047
|
||
13 N :dxx -0.2782 0.7965 -0.2099 0.0431 1.1726
|
||
14 N :dyy -0.2782 0.7965 0.2099 0.0431 1.1726
|
||
15 N :dzz 2.9934 1.5926 0.0000 1.5822 -3.8974
|
||
16 N :dxx -0.0031 6.6983 0.9311 -0.3927 3.1898
|
||
17 N :dyy -0.0031 6.6983 -0.9311 -0.3927 3.1898
|
||
18 N :dzz 5.4993 10.3042 -0.0000 -0.4245 -0.5948
|
||
19 N :fxxz 0.0785 0.0443 -0.0276 0.0480 -0.1013
|
||
20 N :fyyz 0.0785 0.0443 0.0276 0.0480 -0.1013
|
||
21 N :fzzz -0.0576 0.1446 -0.0000 -0.0305 0.2008
|
||
22 N :fxxz 1.9045 5.2929 -0.8507 1.0844 0.4072
|
||
23 N :fyyz 1.9045 5.2929 0.8507 1.0844 0.4072
|
||
24 N :fzzz 1.4159 4.8372 -0.0000 -0.4824 0.8483
|
||
25 N :g500 -0.0166 -0.0203 0.0337 0.0249 0.0261
|
||
26 N :g500 -0.0332 -0.0406 -0.0000 0.0498 0.0523
|
||
27 N :g500 -0.1197 0.2735 0.1274 -0.1267 0.3741
|
||
28 N :g500 -0.0166 -0.0203 -0.0337 0.0249 0.0261
|
||
29 N :g500 -0.1197 0.2735 -0.1274 -0.1267 0.3741
|
||
30 N :g500 -0.0922 0.1910 -0.0000 -0.0121 0.2708
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.3224 -0.6048 -0.6134 -0.6427 -0.5465 -0.0000 -0.5889
|
||
2 N :px 0.2732 0.5808 0.4709 -4.5546 2.3722 -0.0000 4.5178
|
||
3 N :px -0.2745 -0.5075 -13.6623 34.0821 -0.1297 0.0000 -31.8346
|
||
4 N :px 2.2723 3.0403 -2.8934 0.3564 2.1581 0.0000 0.1584
|
||
5 N :dxz -0.0034 -0.0385 -0.0156 0.1475 -0.1090 0.0000 -0.0254
|
||
6 N :dxz -0.0138 -0.0650 1.4457 -3.1992 -0.4776 -0.0000 1.9019
|
||
7 N :dxz -0.4820 -1.3290 5.6064 -6.2697 -2.8137 -0.0000 4.9497
|
||
8 N :fxxx 0.0074 0.0141 0.0169 -0.1191 0.0570 0.0165 0.1279
|
||
9 N :fxyy 0.0074 0.0141 0.0169 -0.1191 0.0570 -0.0494 0.1279
|
||
10 N :fxzz 0.0090 0.0212 -0.0871 0.1161 0.1047 0.0000 0.0071
|
||
11 N :fxxx 0.1011 0.2014 0.5620 -2.5441 0.6527 -0.2260 2.9583
|
||
12 N :fxyy 0.1011 0.2014 0.5620 -2.5441 0.6527 0.6779 2.9583
|
||
13 N :fxzz 0.1593 0.3524 -0.1703 -1.5546 1.7227 -0.0000 1.7078
|
||
14 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 0.0146 -0.0336
|
||
15 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 -0.0439 -0.0336
|
||
16 N :g500 -0.0081 -0.0228 0.0364 0.0187 -0.1116 0.0000 0.0361
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -1.2043 -1.4108 -0.0000
|
||
2 N :px -4.0478 -3.5118 -0.0000
|
||
3 N :px 3.7706 -0.4569 0.0000
|
||
4 N :px -1.1229 -0.2153 0.0000
|
||
5 N :dxz 0.2626 -0.7491 0.0000
|
||
6 N :dxz 2.8154 8.8321 -0.0000
|
||
7 N :dxz 1.9516 1.2969 -0.0000
|
||
8 N :fxxx -0.0749 0.0537 0.0823
|
||
9 N :fxyy -0.0749 0.0537 -0.2469
|
||
10 N :fxzz -0.2247 -0.7076 0.0000
|
||
11 N :fxxx -1.0171 -0.3263 -0.1594
|
||
12 N :fxyy -1.0171 -0.3263 0.4781
|
||
13 N :fxzz -2.2549 -1.4193 -0.0000
|
||
14 N :g500 0.1018 -0.8326 0.1896
|
||
15 N :g500 0.1018 -0.8326 -0.5689
|
||
16 N :g500 0.2108 -0.1233 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.3224 -0.6048 -0.6134 -0.6427 -0.5465 -0.0000 -0.5889
|
||
2 N :py 0.2732 0.5808 0.4709 -4.5546 2.3722 0.0000 4.5178
|
||
3 N :py -0.2745 -0.5075 -13.6623 34.0821 -0.1297 -0.0000 -31.8346
|
||
4 N :py 2.2723 3.0403 -2.8934 0.3564 2.1581 -0.0000 0.1584
|
||
5 N :dyz -0.0034 -0.0385 -0.0156 0.1475 -0.1090 0.0000 -0.0254
|
||
6 N :dyz -0.0138 -0.0650 1.4457 -3.1992 -0.4776 -0.0000 1.9019
|
||
7 N :dyz -0.4820 -1.3290 5.6064 -6.2697 -2.8137 0.0000 4.9497
|
||
8 N :fxxy 0.0074 0.0141 0.0169 -0.1191 0.0570 -0.0494 0.1279
|
||
9 N :fyyy 0.0074 0.0141 0.0169 -0.1191 0.0570 0.0165 0.1279
|
||
10 N :fyzz 0.0090 0.0212 -0.0871 0.1161 0.1047 0.0000 0.0071
|
||
11 N :fxxy 0.1011 0.2014 0.5620 -2.5441 0.6527 0.6779 2.9583
|
||
12 N :fyyy 0.1011 0.2014 0.5620 -2.5441 0.6527 -0.2260 2.9583
|
||
13 N :fyzz 0.1593 0.3524 -0.1703 -1.5546 1.7227 0.0000 1.7078
|
||
14 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 -0.0439 -0.0336
|
||
15 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 0.0146 -0.0336
|
||
16 N :g500 -0.0081 -0.0228 0.0364 0.0187 -0.1116 0.0000 0.0361
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -1.2043 -1.4108 -0.0000
|
||
2 N :py -4.0478 -3.5118 -0.0000
|
||
3 N :py 3.7706 -0.4569 0.0000
|
||
4 N :py -1.1229 -0.2153 0.0000
|
||
5 N :dyz 0.2626 -0.7491 -0.0000
|
||
6 N :dyz 2.8154 8.8321 0.0000
|
||
7 N :dyz 1.9516 1.2969 -0.0000
|
||
8 N :fxxy -0.0749 0.0537 -0.2469
|
||
9 N :fyyy -0.0749 0.0537 0.0823
|
||
10 N :fyzz -0.2247 -0.7076 -0.0000
|
||
11 N :fxxy -1.0171 -0.3263 0.4781
|
||
12 N :fyyy -1.0171 -0.3263 -0.1594
|
||
13 N :fyzz -2.2549 -1.4193 -0.0000
|
||
14 N :g500 0.1018 -0.8326 -0.5689
|
||
15 N :g500 0.1018 -0.8326 0.1896
|
||
16 N :g500 0.2108 -0.1233 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1121 -0.1351 0.0626 0.0000 -0.4253 0.2201 0.3561
|
||
2 N :dxy -0.3367 0.4198 1.4595 -0.0000 -0.1958 2.2144 -4.8218
|
||
3 N :dxy 1.8385 -1.8622 0.9328 -0.0000 -1.1222 -0.3569 -0.3989
|
||
4 N :fxyz -0.0089 0.0551 -0.0640 0.0000 0.1413 0.1574 1.7792
|
||
5 N :fxyz -0.4308 1.7014 -1.9040 0.0000 1.7188 0.7284 1.4661
|
||
6 N :g500 0.0434 -0.0675 0.0509 0.2352 -0.0622 -0.3814 0.3655
|
||
7 N :g500 0.0434 -0.0675 0.0509 -0.2352 -0.0622 -0.3814 0.3655
|
||
8 N :g500 0.0992 -0.2549 0.2090 -0.0000 -0.9656 -0.5731 -0.6661
|
||
|
||
Orbital 8
|
||
1 N :dxy -4.5026
|
||
2 N :dxy 22.6378
|
||
3 N :dxy -0.8140
|
||
4 N :fxyz 0.0613
|
||
5 N :fxyz -1.5381
|
||
6 N :g500 -2.2678
|
||
7 N :g500 -2.2678
|
||
8 N :g500 -1.9905
|
||
|
||
Total CPU time used in SIRIUS : 0.57 seconds
|
||
Total wall time used in SIRIUS : 0.27 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:25:06 2020
|
||
Host name : nazare091.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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -108.5734655597250651
|
||
Iter. 1: Coupled cluster CC2 energy : -108.5734210472603394
|
||
Iter. 2: Coupled cluster CC2 energy : -108.5750258167495303
|
||
Iter. 3: Coupled cluster CC2 energy : -108.5751682928350306
|
||
Iter. 4: Coupled cluster CC2 energy : -108.5751382113076460
|
||
Iter. 5: Coupled cluster CC2 energy : -108.5751369139888567
|
||
Iter. 6: Coupled cluster CC2 energy : -108.5751379957231677
|
||
Iter. 7: Coupled cluster CC2 energy : -108.5751379479062848
|
||
Iter. 8: Coupled cluster CC2 energy : -108.5751379165694317
|
||
Iter. 9: Coupled cluster CC2 energy : -108.5751379186471297
|
||
|
||
CC2 energy converged to within 0.10D-07 is -108.575137918647
|
||
Final 2-norm of the CC vector function: 2.05388345D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.1504570805
|
||
|
||
Total MP2 energy: -108.5734655597
|
||
|
||
Total CC2 energy: -108.5751379186
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.140
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6374005870 17.3445522696
|
||
2 0.6465533143 17.5936106480
|
||
3 0.7277011896 19.8017566595
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.937737331606584
|
||
@@ 1 2 -107.928584604332301
|
||
@@ 1 3 -107.847436729074815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7728 %
|
||
|
||
Double Excitation Contribution : 4.2272 %
|
||
|
||
||T1||/||T2|| : 4.7599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.747075 |
|
||
| 1 1 | 2 3 | 56 | | -0.247471 |
|
||
| 5 5 | 1 2 | 140 | | -0.574652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.045742 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.046997 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.050372 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.046997 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.050372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195727
|
||
|
||
Printed all double excitations greater than 0.041120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5496 %
|
||
|
||
Double Excitation Contribution : 3.4504 %
|
||
|
||
||T1||/||T2|| : 5.2898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.638694 |
|
||
| 5 5 | 1 2 | 140 | | 0.727192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.039715 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.076372 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.040407 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.049964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.196519
|
||
|
||
Printed all double excitations greater than 0.037150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5395 %
|
||
|
||
Double Excitation Contribution : 4.4605 %
|
||
|
||
||T1||/||T2|| : 4.6281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.929374 |
|
||
| 5 5 | 1 2 | 140 | | -0.217631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.071978 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.045404 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.049810 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.054096 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.049810 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.054096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.195489
|
||
|
||
Printed all double excitations greater than 0.042240
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.140
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5712538662 15.5446084337
|
||
2 0.6323151985 17.2061718080
|
||
3 0.7164042034 19.4943500291
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.003884052480885
|
||
@@ 1 2 -107.942822720152080
|
||
@@ 1 3 -107.858733715220183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2394 % / 0.4952 %
|
||
|
||
||T1||/||T2|| : 11.6240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.779453 |
|
||
| 5 5 | 1 2 | 140 | | 0.585874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 2 2 | 31 28 | (-) 493 | -0.004065 |
|
||
| 1 1 1 1 | 1 1 3 2 | 55 28 | (-) 1513 | -0.004016 |
|
||
| 1 1 1 1 | 4 1 3 2 | 58 28 | (-) 1681 | 0.003540 |
|
||
| 1 1 1 1 | 5 1 3 2 | 59 28 | (+) 1739 | -0.003643 |
|
||
| 1 1 1 1 | 1 2 3 2 | 55 29 | (-) 1514 | 0.003890 |
|
||
| 1 1 1 1 | 1 4 3 2 | 55 31 | (-) 1516 | -0.005848 |
|
||
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.013025 |
|
||
| 1 1 1 1 | 6 1 3 3 | 60 55 | (-) 1825 | -0.004570 |
|
||
| 1 1 1 1 | 9 1 3 3 | 63 55 | (-) 2008 | -0.003898 |
|
||
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.003828 |
|
||
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.004247 |
|
||
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.003762 |
|
||
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.013647 |
|
||
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.012206 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | 0.005428 |
|
||
| 2 1 2 1 | 3 1 1 3 | 84 55 | (+) 3541 | 0.008910 |
|
||
| 2 1 2 1 | 3 1 1 3 | 84 55 | (-) 3541 | 0.009253 |
|
||
| 2 1 2 1 | 6 1 1 3 | 87 55 | (+) 3796 | -0.003830 |
|
||
| 2 1 2 1 | 6 1 1 3 | 87 55 | (-) 3796 | -0.004024 |
|
||
| 2 1 2 1 | 1 2 1 3 | 82 56 | (+) 3377 | -0.003855 |
|
||
| 2 1 2 1 | 1 3 1 3 | 82 57 | (+) 3378 | 0.003926 |
|
||
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.003828 |
|
||
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.004247 |
|
||
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.003762 |
|
||
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.013647 |
|
||
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.012206 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | 0.005428 |
|
||
| 3 1 3 1 | 3 1 1 3 | 99 55 | (+) 4906 | 0.008910 |
|
||
| 3 1 3 1 | 3 1 1 3 | 99 55 | (-) 4906 | 0.009253 |
|
||
| 3 1 3 1 | 6 1 1 3 | 102 55 | (+) 5206 | -0.003830 |
|
||
| 3 1 3 1 | 6 1 1 3 | 102 55 | (-) 5206 | -0.004024 |
|
||
| 3 1 3 1 | 1 2 1 3 | 97 56 | (+) 4712 | -0.003855 |
|
||
| 3 1 3 1 | 1 3 1 3 | 97 57 | (+) 4713 | -0.003926 |
|
||
| 5 1 5 1 | 1 1 2 2 | 140 28 | (+) 9758 | -0.003812 |
|
||
| 5 1 5 1 | 3 1 2 2 | 142 28 | (+) 10039 | -0.004325 |
|
||
| 5 1 5 1 | 6 1 2 2 | 145 28 | (+) 10468 | -0.004431 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.012573 |
|
||
| 5 1 5 1 | 2 1 2 3 | 141 55 | (+) 9925 | -0.003634 |
|
||
| 5 1 5 1 | 2 1 2 3 | 141 55 | (-) 9925 | -0.007949 |
|
||
| 5 1 5 1 | 3 1 2 3 | 142 55 | (+) 10066 | 0.005727 |
|
||
| 5 1 5 1 | 3 1 2 3 | 142 55 | (-) 10066 | 0.008679 |
|
||
| 5 1 5 1 | 5 1 2 3 | 144 55 | (-) 10351 | -0.008465 |
|
||
| 5 1 5 1 | 6 1 2 3 | 145 55 | (+) 10495 | 0.004291 |
|
||
| 5 1 5 1 | 7 1 2 3 | 146 55 | (-) 10640 | 0.005281 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (+) 9786 | 0.005077 |
|
||
| 5 1 5 1 | 1 4 2 3 | 140 58 | (+) 9788 | -0.004062 |
|
||
| 5 1 5 1 | 1 5 2 3 | 140 59 | (-) 9789 | -0.010111 |
|
||
| 5 2 5 2 | 1 1 2 1 | 140 82 | (+) 9812 | -0.009557 |
|
||
| 5 2 5 2 | 1 1 2 1 | 140 82 | (-) 9812 | 0.007801 |
|
||
| 5 2 5 2 | 1 2 2 1 | 140 83 | (+) 9813 | 0.003645 |
|
||
| 5 2 5 2 | 1 3 2 1 | 140 84 | (+) 9814 | 0.004456 |
|
||
| 5 2 5 2 | 1 3 2 1 | 140 84 | (-) 9814 | -0.005291 |
|
||
| 5 3 5 3 | 1 1 2 1 | 140 97 | (+) 9827 | -0.009557 |
|
||
| 5 3 5 3 | 1 1 2 1 | 140 97 | (-) 9827 | 0.007801 |
|
||
| 5 3 5 3 | 1 2 2 1 | 140 98 | (+) 9828 | 0.003645 |
|
||
| 5 3 5 3 | 1 3 2 1 | 140 99 | (+) 9829 | 0.004456 |
|
||
| 5 3 5 3 | 1 3 2 1 | 140 99 | (-) 9829 | -0.005291 |
|
||
| 5 5 5 5 | 2 1 2 2 | 141 140 | (-) 10010 | -0.006313 |
|
||
| 5 5 5 5 | 3 1 2 2 | 142 140 | (-) 10151 | 0.007762 |
|
||
| 5 5 5 5 | 5 1 2 2 | 144 140 | (-) 10436 | -0.006003 |
|
||
| 5 5 5 5 | 7 1 2 2 | 146 140 | (-) 10725 | 0.003937 |
|
||
| 1 2 2 1 | 3 1 1 3 | 48 31 | (-) 15187 | -0.004187 |
|
||
| 4 2 3 1 | 1 1 1 3 | 73 31 | (+) 16687 | 0.003926 |
|
||
| 4 2 3 1 | 1 1 1 3 | 73 31 | (-) 16687 | 0.004187 |
|
||
| 6 2 5 1 | 1 1 2 3 | 97 31 | (+) 18715 | 0.005784 |
|
||
| 6 2 5 1 | 1 1 2 3 | 97 31 | (-) 18715 | 0.005316 |
|
||
| 6 2 5 1 | 2 1 2 3 | 98 31 | (-) 18812 | -0.004715 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.008461 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | (-) 18730 | 0.007267 |
|
||
| 6 1 5 2 | 2 1 2 1 | 98 46 | (+) 18827 | 0.010428 |
|
||
| 6 1 5 2 | 2 1 2 1 | 98 46 | (-) 18827 | -0.006228 |
|
||
| 6 1 5 2 | 3 1 2 1 | 99 46 | (+) 18925 | 0.005081 |
|
||
| 6 1 5 2 | 4 1 2 1 | 100 46 | (+) 19024 | 0.003511 |
|
||
| 4 3 2 1 | 1 1 1 3 | 46 31 | (+) 21422 | 0.003926 |
|
||
| 4 3 2 1 | 1 1 1 3 | 46 31 | (-) 21422 | 0.004187 |
|
||
| 1 3 3 1 | 3 1 1 3 | 56 31 | (-) 21927 | 0.004187 |
|
||
| 7 3 5 1 | 1 1 2 3 | 97 31 | (+) 25043 | 0.005784 |
|
||
| 7 3 5 1 | 1 1 2 3 | 97 31 | (-) 25043 | 0.005316 |
|
||
| 7 3 5 1 | 2 1 2 3 | 98 31 | (-) 25140 | -0.004715 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.008461 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | (-) 25066 | 0.007267 |
|
||
| 7 1 5 3 | 2 1 2 1 | 98 54 | (+) 25163 | 0.010428 |
|
||
| 7 1 5 3 | 2 1 2 1 | 98 54 | (-) 25163 | -0.006228 |
|
||
| 7 1 5 3 | 3 1 2 1 | 99 54 | (+) 25261 | 0.005081 |
|
||
| 7 1 5 3 | 4 1 2 1 | 100 54 | (+) 25360 | 0.003511 |
|
||
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 30879 | -0.004116 |
|
||
| 5 5 1 1 | 5 1 3 3 | 61 57 | (-) 31056 | -0.005881 |
|
||
| 5 5 1 1 | 7 1 3 3 | 63 57 | (-) 31179 | 0.004731 |
|
||
| 6 5 2 1 | 2 1 1 2 | 86 29 | (-) 32853 | -0.004280 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.004081 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.007915 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | (+) 32881 | -0.006444 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | (-) 32881 | -0.010278 |
|
||
| 6 5 2 1 | 3 1 1 3 | 87 57 | (+) 32967 | -0.003594 |
|
||
| 6 5 2 1 | 3 1 1 3 | 87 57 | (-) 32967 | -0.004117 |
|
||
| 7 5 3 1 | 2 1 1 2 | 102 29 | (-) 34349 | -0.004280 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.004081 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.007915 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | (+) 34377 | -0.006444 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | (-) 34377 | -0.010278 |
|
||
| 7 5 3 1 | 3 1 1 3 | 103 57 | (+) 34479 | -0.003594 |
|
||
| 7 5 3 1 | 3 1 1 3 | 103 57 | (-) 34479 | -0.004117 |
|
||
| 1 5 5 1 | 4 1 2 3 | 147 57 | (-) 39957 | 0.003943 |
|
||
| 1 5 5 1 | 5 1 2 3 | 148 57 | (-) 40104 | 0.005476 |
|
||
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | 0.006129 |
|
||
| 1 5 5 1 | 1 5 2 3 | 144 61 | (-) 39526 | 0.009257 |
|
||
| 1 5 5 1 | 1 7 2 3 | 144 63 | (-) 39528 | -0.007124 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.013740 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.016633 |
|
||
| 1 6 5 2 | 1 3 2 1 | 144 87 | (-) 39552 | 0.006215 |
|
||
| 1 6 5 2 | 1 4 2 1 | 144 88 | (-) 39553 | 0.004140 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.013740 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.016633 |
|
||
| 1 7 5 3 | 1 3 2 1 | 144 103 | (-) 39568 | 0.006215 |
|
||
| 1 7 5 3 | 1 4 2 1 | 144 104 | (-) 39569 | 0.004140 |
|
||
| 1 1 5 5 | 4 1 2 2 | 147 144 | (-) 40044 | 0.007023 |
|
||
| 1 1 5 5 | 5 1 2 2 | 148 144 | (-) 40191 | 0.007230 |
|
||
| 1 1 5 5 | 8 1 2 2 | 151 144 | (-) 40638 | -0.004634 |
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.004852 |
|
||
| 5 6 2 1 | 1 2 1 3 | 49 34 | (-) 44914 | 0.004867 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.004852 |
|
||
| 5 7 3 1 | 1 2 1 3 | 57 34 | (-) 51889 | 0.004867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.199264
|
||
|
||
|
||
Printed all double excitations greater than 0.003428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4314 % / 1.0537 %
|
||
|
||
||T1||/||T2|| : 8.1447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.570737 |
|
||
| 1 1 | 2 3 | 56 | | 0.348452 |
|
||
| 5 5 | 1 2 | 140 | | 0.723824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.034637 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | 0.025074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198509
|
||
|
||
|
||
Printed all double excitations greater than 0.024373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4501 % / 1.0859 %
|
||
|
||
||T1||/||T2|| : 8.0065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.916704 |
|
||
| 5 5 | 1 2 | 140 | | -0.307781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.025791 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.026952 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.026814 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.026814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.198458
|
||
|
||
|
||
Printed all double excitations greater than 0.024787
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6087518689 16.5649809923
|
||
2 0.6355810455 17.2950400258
|
||
3 0.8172272371 22.2378843350
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.966386049779558
|
||
@@ 2 2 -107.939556873141697
|
||
@@ 2 3 -107.757910681567466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3460 %
|
||
|
||
Double Excitation Contribution : 3.6540 %
|
||
|
||
||T1||/||T2|| : 5.1349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.952043 |
|
||
| 6 5 | 2 2 | 98 | | -0.202484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.043003 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.060353 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.055096 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.046473 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.052352 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.047028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.196312
|
||
|
||
Printed all double excitations greater than 0.038231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9935 %
|
||
|
||
Double Excitation Contribution : 4.0065 %
|
||
|
||
||T1||/||T2|| : 4.8949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.968819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.076094 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.043214 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.047341 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.052895 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.047564 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.053035 |
|
||
| 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | 0.045179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195953
|
||
|
||
Printed all double excitations greater than 0.040032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7283 %
|
||
|
||
Double Excitation Contribution : 3.2717 %
|
||
|
||
||T1||/||T2|| : 5.4374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.965702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.042726 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.052489 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.060693 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.048579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.196701
|
||
|
||
Printed all double excitations greater than 0.036176
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5251694542 14.2905877943
|
||
2 0.6256901894 17.0258961399
|
||
3 0.8073423692 21.9689033961
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.049968464421667
|
||
@@ 2 2 -107.949447729258338
|
||
@@ 2 3 -107.767795549491439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2049 % / 0.6090 %
|
||
|
||
||T1||/||T2|| : 11.0393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.917499 |
|
||
| 6 5 | 2 2 | 98 | | -0.362684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.021274 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.020429 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.023410 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.019112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199184
|
||
|
||
|
||
Printed all double excitations greater than 0.018043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3471 % / 0.8960 %
|
||
|
||
||T1||/||T2|| : 8.9130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.976044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.025350 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.023681 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.026160 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.023637 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.026395 |
|
||
| 2 1 5 5 | 3 6 2 2 | 102 149 | (-) 43518 | -0.022594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198753
|
||
|
||
|
||
Printed all double excitations greater than 0.022299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3460 % / 0.7693 %
|
||
|
||
||T1||/||T2|| : 9.4159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.959011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.022951 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.025048 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.023857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.198882
|
||
|
||
|
||
Printed all double excitations greater than 0.021122
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6087518689 16.5649809923
|
||
2 0.6355810455 17.2950400258
|
||
3 0.8172272371 22.2378843350
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.966386049779544
|
||
@@ 3 2 -107.939556873142010
|
||
@@ 3 3 -107.757910681567452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3460 %
|
||
|
||
Double Excitation Contribution : 3.6540 %
|
||
|
||
||T1||/||T2|| : 5.1349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.952043 |
|
||
| 7 5 | 2 2 | 98 | | -0.202484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.043003 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.046473 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.052352 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.060353 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.055096 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.047028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.196312
|
||
|
||
Printed all double excitations greater than 0.038231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9935 %
|
||
|
||
Double Excitation Contribution : 4.0065 %
|
||
|
||
||T1||/||T2|| : 4.8949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.968819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.076094 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.043214 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.047564 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.053035 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.047341 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.052895 |
|
||
| 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | 0.045179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195953
|
||
|
||
Printed all double excitations greater than 0.040032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7283 %
|
||
|
||
Double Excitation Contribution : 3.2717 %
|
||
|
||
||T1||/||T2|| : 5.4374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.965702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.042726 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.052489 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.048579 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.060693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.196701
|
||
|
||
Printed all double excitations greater than 0.036176
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5251694542 14.2905877943
|
||
2 0.6256901894 17.0258961399
|
||
3 0.8073423692 21.9689033961
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.049968464421653
|
||
@@ 3 2 -107.949447729258623
|
||
@@ 3 3 -107.767795549491424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2049 % / 0.6090 %
|
||
|
||
||T1||/||T2|| : 11.0393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.917499 |
|
||
| 7 5 | 2 2 | 98 | | -0.362684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.020429 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023410 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.021274 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.019112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199184
|
||
|
||
|
||
Printed all double excitations greater than 0.018043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3471 % / 0.8960 %
|
||
|
||
||T1||/||T2|| : 8.9130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.976044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.025350 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.023637 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.026395 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.023681 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.026160 |
|
||
| 3 1 5 5 | 3 6 2 2 | 102 149 | (-) 43518 | -0.022594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198753
|
||
|
||
|
||
Printed all double excitations greater than 0.022299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3460 % / 0.7693 %
|
||
|
||
||T1||/||T2|| : 9.4159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.959011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.022951 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.023857 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.025048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.198882
|
||
|
||
|
||
Printed all double excitations greater than 0.021122
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8336113640 22.6837191088
|
||
2 0.8380630102 22.8048545636
|
||
3 1.0092086346 27.4619639049
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.741526554601592
|
||
@@ 4 2 -107.737074908415337
|
||
@@ 4 3 -107.565929284016832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8382 %
|
||
|
||
Double Excitation Contribution : 3.1618 %
|
||
|
||
||T1||/||T2|| : 5.5342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.691704 |
|
||
| 3 2 | 1 1 | 25 | | 0.691704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.039449 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042709 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.039892 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.039892 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042709 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.039449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196813
|
||
|
||
Printed all double excitations greater than 0.035563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9022 %
|
||
|
||
Double Excitation Contribution : 3.0978 %
|
||
|
||
||T1||/||T2|| : 5.5930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.692476 |
|
||
| 3 2 | 1 1 | 25 | | -0.692476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.039503 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.037677 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.037677 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.037677 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.037677 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.039503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.196878
|
||
|
||
Printed all double excitations greater than 0.035201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3123 %
|
||
|
||
Double Excitation Contribution : 3.6877 %
|
||
|
||
||T1||/||T2|| : 5.1105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.977841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.052071 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.044390 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.050373 |
|
||
| 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | 0.042884 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.044390 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.050373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.196278
|
||
|
||
Printed all double excitations greater than 0.038407
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8253324342 22.4584379686
|
||
2 0.8390918954 22.8328519540
|
||
3 0.9941639291 27.0525766437
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.749805484423916
|
||
@@ 4 2 -107.736046023219060
|
||
@@ 4 3 -107.580973989500620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2933 % / 0.7084 %
|
||
|
||
||T1||/||T2|| : 9.9413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.696891 |
|
||
| 3 2 | 1 1 | 25 | | 0.696891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006080 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005636 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004408 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006528 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006368 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004936 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004597 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.006877 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.004507 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.007479 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.007911 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.007083 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004408 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006528 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004936 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006368 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006080 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005636 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.005278 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.007160 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.005278 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006572 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.007676 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.004575 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004597 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.006877 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.007911 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.004507 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007479 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.007083 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.006572 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.007676 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.004575 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.013833 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.019539 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008351 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.008297 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | 0.005706 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009591 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010761 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.004345 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.005277 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012844 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016123 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005930 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007517 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008753 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011260 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004446 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006037 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017575 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008412 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.010543 |
|
||
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004121 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | -0.005323 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (-) 16581 | 0.004312 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.007364 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.005658 |
|
||
| 2 1 3 1 | 14 4 1 3 | 53 58 | (+) 16587 | -0.004090 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016158 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.006837 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.006724 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.011234 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010746 |
|
||
| 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | -0.004984 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016158 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.006724 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010746 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012844 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016123 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005930 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007517 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.008753 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011260 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004446 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006037 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | -0.005323 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (-) 19086 | 0.004312 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.007364 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.005658 |
|
||
| 3 2 2 2 | 14 13 1 1 | 38 94 | (+) 19092 | -0.004090 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017575 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008412 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010543 |
|
||
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004121 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013833 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.019539 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.008351 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.008297 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | 0.005706 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009591 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010761 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.004345 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.005277 |
|
||
| 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.004984 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.006837 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011234 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.007127 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.006594 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.007127 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.006594 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.004255 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.004255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
|
||
Printed all double excitations greater than 0.004003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3068 % / 0.7768 %
|
||
|
||
||T1||/||T2|| : 9.5544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.699712 |
|
||
| 3 2 | 1 1 | 25 | | -0.699712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.007321 |
|
||
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 3376 | 0.004260 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006186 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.005709 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006186 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005709 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.004696 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.007036 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | 0.004591 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007616 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.008393 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.007388 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006186 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005709 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006186 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005709 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.005321 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.004439 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.005321 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006658 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.007811 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.004558 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004696 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007036 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008393 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.004591 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007616 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.007388 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006658 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.007811 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004558 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014142 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.019979 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008384 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008404 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.005769 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009765 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010942 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | 0.004365 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | -0.005353 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.013087 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.016439 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.006025 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007652 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.008885 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.011429 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004511 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006111 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.020483 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.008611 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010828 |
|
||
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | -0.004171 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005402 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (-) 16581 | -0.004376 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.007461 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005729 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.017623 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.007113 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.006543 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.012393 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010857 |
|
||
| 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | 0.005385 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.017623 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.006543 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010857 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013087 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016439 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006025 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007652 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.008885 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011429 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004511 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006111 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | -0.005402 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (-) 19086 | 0.004376 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.007461 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.005729 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020483 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008611 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010828 |
|
||
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004171 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.014142 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.019979 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.008384 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.008404 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | 0.005769 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009765 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010942 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.004365 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.005353 |
|
||
| 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.005385 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.007113 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.012393 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.007218 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.006712 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.007218 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.006712 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.004848 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.004848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198913
|
||
|
||
|
||
Printed all double excitations greater than 0.004164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9284 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2743 % / 0.7973 %
|
||
|
||
||T1||/||T2|| : 9.6083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.986495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.020811 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.021820 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.025006 |
|
||
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.021175 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.021820 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.025006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198926
|
||
|
||
|
||
Printed all double excitations greater than 0.020704
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no.144
|
||
Start vector guessed from diagonal
|
||
... selected element no.145
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6130581632 16.6821612215
|
||
2 0.6376029726 17.3500594614
|
||
3 0.7257835648 19.7495754357
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.962079755462327
|
||
@@ 5 2 -107.937534946027498
|
||
@@ 5 3 -107.849354353823145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3589 %
|
||
|
||
Double Excitation Contribution : 3.6411 %
|
||
|
||
||T1||/||T2|| : 5.1443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.745363 |
|
||
| 5 1 | 1 3 | 57 | | 0.598810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.058833 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.049759 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.055897 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.073337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.196325
|
||
|
||
Printed all double excitations greater than 0.038164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3193 %
|
||
|
||
Double Excitation Contribution : 4.6807 %
|
||
|
||
||T1||/||T2|| : 4.5127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.589685 |
|
||
| 1 5 | 2 2 | 145 | | 0.268485 |
|
||
| 5 1 | 1 3 | 57 | | 0.723269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.059567 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.043657 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.046746 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.043585 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.043657 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.046746 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.043585 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.065434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195263
|
||
|
||
Printed all double excitations greater than 0.043270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8150 %
|
||
|
||
Double Excitation Contribution : 4.1850 %
|
||
|
||
||T1||/||T2|| : 4.7849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.932977 |
|
||
| 5 1 | 1 3 | 57 | | -0.222384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.050305 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.053833 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.050305 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.053833 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.065850 |
|
||
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.052699 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.054754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.195770
|
||
|
||
Printed all double excitations greater than 0.040914
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no.144
|
||
Start vector guessed from diagonal
|
||
... selected element no.145
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5713526574 15.5472966807
|
||
2 0.6341120594 17.2550668800
|
||
3 0.6914685791 18.8158171745
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.003785261217189
|
||
@@ 5 2 -107.941025859264684
|
||
@@ 5 3 -107.883669339564520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1919 % / 0.5064 %
|
||
|
||
||T1||/||T2|| : 11.9249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.770470 |
|
||
| 5 1 | 1 3 | 57 | | 0.592440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.004378 |
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.009613 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004073 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.010184 |
|
||
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | 0.003546 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.011213 |
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004952 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008086 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | 0.006335 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.007069 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.011213 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.007069 |
|
||
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.003550 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.007430 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.006607 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | 0.005603 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | -0.008575 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.006761 |
|
||
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | 0.003844 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.004780 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.004219 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.005573 |
|
||
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.004426 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.007967 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.010589 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004426 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004296 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.005518 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.008850 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.013077 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.010596 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.016057 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.005003 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.006175 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004215 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004296 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.007967 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.005518 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.010589 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004426 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.008850 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.013077 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.010596 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.016057 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.005003 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.006175 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004215 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.010970 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.007181 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.008414 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.007639 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.008965 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | -0.005336 |
|
||
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | 0.004792 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007070 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.004889 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.004807 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.009722 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.010970 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.007181 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | -0.003780 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.003907 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | 0.003603 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | 0.007772 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004158 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.008625 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006509 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.005526 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003752 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005522 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | 0.006354 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005119 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 49 | (+) 33865 | 0.003531 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.011531 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005009 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.006761 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.005937 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | 0.004476 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.003752 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008554 |
|
||
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.004081 |
|
||
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | -0.005725 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.003941 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004557 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004557 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006509 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.005526 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.011531 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005009 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.006761 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003752 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005522 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.006354 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.005119 |
|
||
| 3 1 5 3 | 2 3 2 1 | 101 56 | (+) 47529 | 0.003531 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.005937 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.004476 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.003752 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004557 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008554 |
|
||
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.004081 |
|
||
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | -0.005725 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.003941 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004557 |
|
||
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.003941 |
|
||
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.003941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.199300
|
||
|
||
|
||
Printed all double excitations greater than 0.003343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4374 % / 1.0926 %
|
||
|
||
||T1||/||T2|| : 8.0224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.591284 |
|
||
| 1 5 | 2 2 | 145 | | 0.330102 |
|
||
| 5 1 | 1 3 | 57 | | 0.716885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.030685 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.030521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198464
|
||
|
||
|
||
Printed all double excitations greater than 0.024739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1916 % / 0.4131 %
|
||
|
||
||T1||/||T2|| : 12.8210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.619945 |
|
||
| 6 2 | 2 1 | 86 | | 0.312384 |
|
||
| 7 3 | 1 1 | 101 | | -0.619945 |
|
||
| 7 3 | 2 1 | 102 | | 0.312384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008728 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009511 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007698 |
|
||
| 5 2 1 2 | 20 3 1 1 | 20 84 | (-) 14130 | -0.003110 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.009325 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003496 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.006912 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.004453 |
|
||
| 1 2 5 2 | 1 2 1 1 | 117 83 | (+) 14057 | 0.003434 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003375 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.004925 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (-) 14059 | 0.003768 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007037 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010492 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.006073 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004640 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (+) 14086 | 0.003936 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.005307 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.005896 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.006042 |
|
||
| 1 2 5 2 | 5 2 2 1 | 148 83 | (-) 14088 | -0.003912 |
|
||
| 1 2 5 2 | 7 2 2 1 | 150 83 | (-) 14090 | 0.003170 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011550 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003802 |
|
||
| 5 3 1 3 | 13 3 3 1 | 69 99 | (+) 16729 | 0.003434 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003375 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004925 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (-) 16731 | 0.003768 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.009325 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003496 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.006912 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.004453 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007037 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010492 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.006073 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004640 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (+) 16758 | 0.003936 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.005307 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.005896 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.006042 |
|
||
| 6 3 2 3 | 16 3 1 1 | 100 99 | (-) 16760 | -0.003912 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003802 |
|
||
| 7 3 3 3 | 2 3 1 1 | 102 99 | (-) 16762 | 0.003170 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.009263 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009511 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007499 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003747 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007698 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004220 |
|
||
| 1 3 5 3 | 11 3 1 1 | 127 99 | (-) 16787 | -0.003110 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011550 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008728 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003344 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | -0.003117 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.006232 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005607 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.006232 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005607 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003372 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003372 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.005147 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.003335 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003355 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003876 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005391 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005147 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003355 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.005780 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.006412 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003244 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.005505 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003910 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (+) 34423 | 0.003664 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.003619 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003232 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005327 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.005505 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003910 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.003619 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003232 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.006232 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005607 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.006232 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005607 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003372 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003372 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.003335 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003876 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005391 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.005147 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005147 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003355 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003355 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.005505 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003910 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.003619 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003232 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005327 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.005780 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.006412 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.003244 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.005505 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003910 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (+) 48087 | 0.003664 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.003619 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003232 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003375 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003375 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.009263 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007499 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003747 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004220 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003344 |
|
||
| 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | 0.003117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.199394
|
||
|
||
|
||
Printed all double excitations greater than 0.003110
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5749211521 15.6444003606
|
||
2 0.6359000101 17.3037194941
|
||
3 0.8464458083 23.0329621036
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.000216766533867
|
||
@@ 6 2 -107.939237908542751
|
||
@@ 6 3 -107.728692110307350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2437 %
|
||
|
||
Double Excitation Contribution : 3.7563 %
|
||
|
||
||T1||/||T2|| : 5.0618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.217520 |
|
||
| 6 1 | 1 3 | 33 | | 0.915921 |
|
||
| 6 1 | 2 3 | 34 | | -0.262103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.042176 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.048419 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.051910 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.056301 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.046996 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.043819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.196208
|
||
|
||
Printed all double excitations greater than 0.038762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3893 %
|
||
|
||
Double Excitation Contribution : 3.6107 %
|
||
|
||
||T1||/||T2|| : 5.1668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.951316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.051591 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.047026 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.046869 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.052041 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.056103 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.042807 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.057582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.196356
|
||
|
||
Printed all double excitations greater than 0.038004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3138 %
|
||
|
||
Double Excitation Contribution : 3.6862 %
|
||
|
||
||T1||/||T2|| : 5.1116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.971911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060113 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.052742 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.064832 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.042110 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.058217 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.039576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196279
|
||
|
||
Printed all double excitations greater than 0.038399
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5277254067 14.3601387993
|
||
2 0.6306051043 17.1596377792
|
||
3 0.8386373304 22.8204826113
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.047412511938688
|
||
@@ 6 2 -107.944532814298498
|
||
@@ 6 3 -107.736500588209793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2428 % / 0.6549 %
|
||
|
||
||T1||/||T2|| : 10.5069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.917023 |
|
||
| 6 1 | 2 3 | 34 | | -0.361676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.020601 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.023526 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.021179 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.019211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.199100
|
||
|
||
|
||
Printed all double excitations greater than 0.018949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2775 % / 0.8219 %
|
||
|
||
||T1||/||T2|| : 9.4849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.980309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.026284 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.023623 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.023683 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.026409 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.029996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198898
|
||
|
||
|
||
Printed all double excitations greater than 0.020970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3984 % / 0.8682 %
|
||
|
||
||T1||/||T2|| : 8.8292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.948688 |
|
||
| 6 1 | 2 3 | 34 | | -0.230077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.029385 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.025529 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.024499 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | 0.025353 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.028318 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.023771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198729
|
||
|
||
|
||
Printed all double excitations greater than 0.022508
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5749211521 15.6444003606
|
||
2 0.6359000101 17.3037194941
|
||
3 0.8464458083 23.0329621036
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.000216766533882
|
||
@@ 7 2 -107.939237908543049
|
||
@@ 7 3 -107.728692110307279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2437 %
|
||
|
||
Double Excitation Contribution : 3.7563 %
|
||
|
||
||T1||/||T2|| : 5.0618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.217520 |
|
||
| 7 1 | 1 3 | 33 | | 0.915921 |
|
||
| 7 1 | 2 3 | 34 | | -0.262103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.056301 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.051910 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.048419 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.042176 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.046996 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.043819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.196208
|
||
|
||
Printed all double excitations greater than 0.038762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3893 %
|
||
|
||
Double Excitation Contribution : 3.6107 %
|
||
|
||
||T1||/||T2|| : 5.1668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.951316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.052041 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.046869 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.047026 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.051591 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.056103 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.042807 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.057582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.196356
|
||
|
||
Printed all double excitations greater than 0.038004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3138 %
|
||
|
||
Double Excitation Contribution : 3.6862 %
|
||
|
||
||T1||/||T2|| : 5.1116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.971911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.064832 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.042110 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.058217 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.039576 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.052742 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196279
|
||
|
||
Printed all double excitations greater than 0.038399
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5277254067 14.3601387993
|
||
2 0.6306051043 17.1596377792
|
||
3 0.8386373304 22.8204826113
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.047412511938674
|
||
@@ 7 2 -107.944532814298796
|
||
@@ 7 3 -107.736500588209694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2428 % / 0.6549 %
|
||
|
||
||T1||/||T2|| : 10.5069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.917023 |
|
||
| 7 1 | 2 3 | 34 | | -0.361676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.021179 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.023526 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.020601 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.019211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.199100
|
||
|
||
|
||
Printed all double excitations greater than 0.018949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2775 % / 0.8219 %
|
||
|
||
||T1||/||T2|| : 9.4849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.980309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.026409 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.023683 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.023623 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.026284 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.029996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198898
|
||
|
||
|
||
Printed all double excitations greater than 0.020970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3984 % / 0.8682 %
|
||
|
||
||T1||/||T2|| : 8.8292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.948688 |
|
||
| 7 1 | 2 3 | 34 | | -0.230077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.024499 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | 0.025353 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.028318 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.023771 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.025529 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.029385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198729
|
||
|
||
|
||
Printed all double excitations greater than 0.022508
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 65
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7513140136 20.4442942858
|
||
2 0.7582529356 20.6331119583
|
||
3 1.0060724028 27.3766226957
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.823823905069474
|
||
@@ 8 2 -107.816884983070665
|
||
@@ 8 3 -107.569065515843860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7472 %
|
||
|
||
Double Excitation Contribution : 2.2528 %
|
||
|
||
||T1||/||T2|| : 6.5870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.648450 |
|
||
| 6 3 | 2 1 | 42 | | 0.256318 |
|
||
| 7 2 | 1 1 | 25 | | 0.648450 |
|
||
| 7 2 | 2 1 | 26 | | -0.256318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.006476 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.008611 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006161 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.006309 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006569 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007315 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.006273 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.009700 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.006273 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.006448 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.006309 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006569 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007315 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.009700 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.006273 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.006273 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.006448 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008611 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006161 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | 0.006476 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.013355 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.011897 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.013355 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011897 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006177 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006177 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.009207 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.007402 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008394 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.012261 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | 0.006621 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.011516 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.011516 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.006098 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.006098 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.011808 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007653 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.011808 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007653 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.007154 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.007154 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013355 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011897 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.013355 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.011897 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006177 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006177 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.011516 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.009207 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.006098 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.007402 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008394 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.012261 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006621 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.011516 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.006098 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.011808 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007653 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.007154 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.011808 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007653 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.007154 |
|
||
| 8 1 1 1 | 5 3 1 3 | 5 57 | 41473 | -0.006347 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.006309 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.008503 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006569 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.023164 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011897 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.014226 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.006273 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.006395 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.021570 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.014772 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.007315 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.011764 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.014578 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.008860 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006737 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.019680 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.007873 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.016450 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.006448 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010136 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.008850 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.027923 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.015633 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014454 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.006273 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008605 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006811 |
|
||
| 8 2 1 2 | 5 13 2 1 | 13 94 | 44145 | 0.006347 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.006309 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.008503 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.006569 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.027923 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.015633 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014454 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.006273 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008605 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.021570 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.014772 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.007315 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.011764 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.014578 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.008860 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.006737 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.019680 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.007873 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.016450 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.006448 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.023164 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011897 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.014226 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.006273 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.006395 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.010136 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.008850 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
Printed all single excitations greater than 0.197734
|
||
|
||
Printed all double excitations greater than 0.006004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4583 %
|
||
|
||
Double Excitation Contribution : 2.5417 %
|
||
|
||
||T1||/||T2|| : 6.1922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.655179 |
|
||
| 6 3 | 2 1 | 42 | | -0.236956 |
|
||
| 7 2 | 1 1 | 25 | | 0.655179 |
|
||
| 7 2 | 2 1 | 26 | | -0.236956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.007492 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008726 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006427 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.008886 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.010515 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.010515 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008886 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008726 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006427 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.007492 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.009720 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010433 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013399 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.011943 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.027499 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.016777 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.016192 |
|
||
| 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.007496 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.016831 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.015063 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.009384 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006694 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.011586 |
|
||
| 5 4 2 2 | 20 6 1 1 | 68 51 | 17668 | -0.009373 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.011950 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007604 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | 20458 | -0.009117 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.007100 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013399 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011943 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.009720 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.010433 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.027499 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.016777 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.016192 |
|
||
| 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.007496 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.016831 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.015063 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.009384 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006694 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.011586 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | 31324 | -0.009373 |
|
||
| 3 1 5 2 | 7 3 1 1 | 91 48 | 30117 | -0.009117 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.011950 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007604 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.007100 |
|
||
| 8 1 1 1 | 5 3 1 3 | 5 57 | 41473 | -0.006535 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.008757 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006605 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.024628 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.013843 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.014377 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007156 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.022572 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.015230 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.007396 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.012011 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.015133 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.009107 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006867 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.020550 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008235 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.017050 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.006518 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010426 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009191 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.028823 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.015984 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014928 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008719 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007124 |
|
||
| 8 2 1 2 | 5 13 2 1 | 13 94 | 44145 | -0.006535 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008757 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006605 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.028823 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.015984 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.014928 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008719 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.022572 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.015230 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007396 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.012011 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.015133 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.009107 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006867 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.020550 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.008235 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.017050 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.006518 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.024628 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.013843 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.014377 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007156 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.010426 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.009191 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.197442
|
||
|
||
Printed all double excitations greater than 0.006377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6268 %
|
||
|
||
Double Excitation Contribution : 3.3732 %
|
||
|
||
||T1||/||T2|| : 5.3521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.978916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.050203 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.044125 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.044125 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.050203 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.047534 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.043094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196598
|
||
|
||
Printed all double excitations greater than 0.036733
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 65
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7217084676 19.6386864001
|
||
2 0.7516529437 20.4535170437
|
||
3 0.9945353209 27.0626827266
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.853429451024553
|
||
@@ 8 2 -107.823484974940811
|
||
@@ 8 3 -107.580602597776888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1781 % / 0.4634 %
|
||
|
||
||T1||/||T2|| : 12.4451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.636239 |
|
||
| 6 3 | 2 1 | 42 | | -0.288993 |
|
||
| 7 2 | 1 1 | 25 | | 0.636239 |
|
||
| 7 2 | 2 1 | 26 | | -0.288993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003702 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003412 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.003367 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003412 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008907 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.003367 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.008034 |
|
||
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.003523 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003412 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003702 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006207 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005752 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004612 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004948 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004128 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004019 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005809 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004897 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.007127 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.006925 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.003433 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003925 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005218 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003342 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.003421 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004612 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004948 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006207 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005752 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004897 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004128 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004019 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005809 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005218 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003342 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.003421 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.007127 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.006925 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.003433 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003925 |
|
||
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | -0.003731 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003337 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005123 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004020 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003233 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010769 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005629 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006672 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.008705 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.009835 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005069 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006921 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003541 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.004151 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.005635 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006176 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.006774 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.004180 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | (-) 41506 | -0.003253 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.009031 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003556 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.007705 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.004835 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004026 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012850 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006670 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.006979 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003824 |
|
||
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | -0.003731 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003337 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005123 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004020 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003233 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012850 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006670 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.006979 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003824 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.008705 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.009835 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005069 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006921 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003541 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.004151 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005635 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006176 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.006774 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004180 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | (-) 44178 | -0.003253 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.009031 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003556 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.007705 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008907 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010769 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005629 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.008034 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006672 |
|
||
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.003523 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004835 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004026 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199357
|
||
|
||
|
||
Printed all double excitations greater than 0.003204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1762 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2190 % / 0.6048 %
|
||
|
||
||T1||/||T2|| : 10.9725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.653101 |
|
||
| 6 3 | 2 1 | 42 | | -0.258308 |
|
||
| 7 2 | 1 1 | 25 | | -0.653101 |
|
||
| 7 2 | 2 1 | 26 | | 0.258308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003723 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003875 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | -0.003684 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004074 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.003815 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.003684 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.009369 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.003815 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008972 |
|
||
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | -0.003907 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004074 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.004270 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003875 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003723 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.004901 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005202 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004901 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005202 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.013614 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008453 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.008165 |
|
||
| 6 3 1 1 | 16 4 2 3 | 32 34 | (-) 15694 | -0.004007 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.008456 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.008442 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005593 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007608 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | -0.005593 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004891 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.007586 |
|
||
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | -0.004699 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.007295 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004021 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003870 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.004699 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004901 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.005202 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.004901 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005202 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.013614 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.008453 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.008165 |
|
||
| 7 2 1 1 | 16 4 2 3 | 32 34 | (-) 28462 | 0.004007 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.008442 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.007608 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004891 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | -0.003870 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | 0.004699 |
|
||
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.004699 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.007586 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.007295 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004021 |
|
||
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.003995 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005455 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.004282 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.011940 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.006803 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006987 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.009465 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.010860 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.005370 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007438 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003684 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.004312 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.005925 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.006640 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.007341 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | -0.004462 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.009910 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003963 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.008283 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.005104 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004459 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.013781 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.007062 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007455 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.003993 |
|
||
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | -0.003995 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005455 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004282 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013781 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007062 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007455 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003993 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.009465 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.010860 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005370 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.007438 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003684 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.004312 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005925 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006640 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007341 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004462 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.009910 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003963 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.008283 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009369 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011940 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006803 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.008972 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006987 |
|
||
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.003907 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005104 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004459 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.004270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199175
|
||
|
||
|
||
Printed all double excitations greater than 0.003630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0319 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2297 % / 0.7385 %
|
||
|
||
||T1||/||T2|| : 10.1141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.982276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.024690 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.021724 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.021724 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.024690 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | -0.021189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199030
|
||
|
||
|
||
Printed all double excitations greater than 0.019678
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.5751379186471297
|
||
Iter. 1: Coupled cluster CCSD energy : -108.5801751834173245
|
||
Iter. 2: Coupled cluster CCSD energy : -108.5847873251882731
|
||
Iter. 3: Coupled cluster CCSD energy : -108.5847506484107186
|
||
Iter. 4: Coupled cluster CCSD energy : -108.5847565359706550
|
||
Iter. 5: Coupled cluster CCSD energy : -108.5847666515126377
|
||
Iter. 6: Coupled cluster CCSD energy : -108.5847677728559688
|
||
Iter. 7: Coupled cluster CCSD energy : -108.5847678919071058
|
||
Iter. 8: Coupled cluster CCSD energy : -108.5847678606889986
|
||
Iter. 9: Coupled cluster CCSD energy : -108.5847678570630137
|
||
|
||
CCSD energy converged to within 0.10D-07 is -108.584767857063
|
||
Final 2-norm of the CC vector function: 4.82151409D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.1504570805
|
||
|
||
Total RSTAR energy: -108.5751379186
|
||
|
||
Total CCSD energy: -108.5847678571
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59609
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6412016298 17.4479839040
|
||
2 0.6456655892 17.5694544178
|
||
3 0.7314418467 19.9035451168
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.943566227283753
|
||
@@ 1 2 -107.939102267901347
|
||
@@ 1 3 -107.853326010399329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2574 %
|
||
|
||
Double Excitation Contribution : 4.7426 %
|
||
|
||
||T1||/||T2|| : 4.4817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.758295 |
|
||
| 1 1 | 2 3 | 56 | | -0.275110 |
|
||
| 5 5 | 1 2 | 140 | | -0.542285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.046900 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.047565 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.053426 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.047565 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.053426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.195200
|
||
|
||
Printed all double excitations greater than 0.043555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7688 %
|
||
|
||
Double Excitation Contribution : 4.2312 %
|
||
|
||
||T1||/||T2|| : 4.7575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.653033 |
|
||
| 5 5 | 1 2 | 140 | | 0.705095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.044187 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.084988 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.041514 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.049595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.195723
|
||
|
||
Printed all double excitations greater than 0.041140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0864 %
|
||
|
||
Double Excitation Contribution : 4.9136 %
|
||
|
||
||T1||/||T2|| : 4.3991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.914427 |
|
||
| 5 5 | 1 2 | 140 | | -0.250838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.075671 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.045624 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.050143 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.056798 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.050143 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.056798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.195025
|
||
|
||
Printed all double excitations greater than 0.044333
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5697689896 15.5042028878
|
||
2 0.6353470983 17.2886739974
|
||
3 0.7205200687 19.6063484196
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.014998867430748
|
||
@@ 1 2 -107.949420758803853
|
||
@@ 1 3 -107.864247788390713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2428 % / 0.6269 %
|
||
|
||
||T1||/||T2|| : 10.6763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.774309 |
|
||
| 5 5 | 1 2 | 140 | | 0.590277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.018964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.199128
|
||
|
||
|
||
Printed all double excitations greater than 0.018651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3330 % / 1.1889 %
|
||
|
||
||T1||/||T2|| : 8.0440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.571072 |
|
||
| 1 1 | 2 3 | 56 | | 0.387844 |
|
||
| 5 5 | 1 2 | 140 | | 0.702267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.036702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198472
|
||
|
||
|
||
Printed all double excitations greater than 0.024673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3495 % / 1.2115 %
|
||
|
||
||T1||/||T2|| : 7.9413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.897710 |
|
||
| 5 5 | 1 2 | 140 | | -0.343328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.025596 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.030534 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.028098 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.028098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.198433
|
||
|
||
|
||
Printed all double excitations greater than 0.024987
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6059533723 16.4888300274
|
||
2 0.6362657612 17.3136720877
|
||
3 0.8149491928 22.1758955968
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.978814484747460
|
||
@@ 2 2 -107.948502095860334
|
||
@@ 2 3 -107.769818664265230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0967 %
|
||
|
||
Double Excitation Contribution : 4.9033 %
|
||
|
||
||T1||/||T2|| : 4.4039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.940807 |
|
||
| 6 5 | 2 2 | 98 | | -0.206441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.050788 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.074941 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.064442 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.049699 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.056258 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.195035
|
||
|
||
Printed all double excitations greater than 0.044287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4174 %
|
||
|
||
Double Excitation Contribution : 4.5826 %
|
||
|
||
||T1||/||T2|| : 4.5631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.962046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080913 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047464 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.049322 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.056928 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.049753 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.057022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195364
|
||
|
||
Printed all double excitations greater than 0.042814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0697 %
|
||
|
||
Double Excitation Contribution : 3.9303 %
|
||
|
||
||T1||/||T2|| : 4.9440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.962325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.045499 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.056670 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.055751 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.042568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.196030
|
||
|
||
Printed all double excitations greater than 0.039650
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5231396845 14.2353549514
|
||
2 0.6252652476 17.0143328856
|
||
3 0.8047336599 21.8979168062
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.061628172525204
|
||
@@ 2 2 -107.959502609463655
|
||
@@ 2 3 -107.780034197162522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1760 % / 0.8220 %
|
||
|
||
||T1||/||T2|| : 9.9599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.914071 |
|
||
| 6 5 | 2 2 | 98 | | -0.365798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.022830 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.023825 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.026940 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.022295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198999
|
||
|
||
|
||
Printed all double excitations greater than 0.019980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2969 % / 1.0707 %
|
||
|
||
||T1||/||T2|| : 8.4923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.973851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.027922 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.024795 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.025116 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028323 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.024924 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.028563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3040 % / 0.9364 %
|
||
|
||
||T1||/||T2|| : 8.9230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.959875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.023150 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.023458 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.022632 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.198756
|
||
|
||
|
||
Printed all double excitations greater than 0.022275
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6059533723 16.4888300274
|
||
2 0.6362657612 17.3136720877
|
||
3 0.8149491928 22.1758955968
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.978814484747446
|
||
@@ 3 2 -107.948502095860547
|
||
@@ 3 3 -107.769818664265216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0967 %
|
||
|
||
Double Excitation Contribution : 4.9033 %
|
||
|
||
||T1||/||T2|| : 4.4039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.940807 |
|
||
| 7 5 | 2 2 | 98 | | -0.206441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.050788 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.049699 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.056258 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.074941 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.064442 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.195035
|
||
|
||
Printed all double excitations greater than 0.044287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4174 %
|
||
|
||
Double Excitation Contribution : 4.5826 %
|
||
|
||
||T1||/||T2|| : 4.5631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.962046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080913 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047464 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.049753 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.057022 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.049322 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.056928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195364
|
||
|
||
Printed all double excitations greater than 0.042814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0697 %
|
||
|
||
Double Excitation Contribution : 3.9303 %
|
||
|
||
||T1||/||T2|| : 4.9440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.962325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.045499 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.056670 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.042568 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.055751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.196030
|
||
|
||
Printed all double excitations greater than 0.039650
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5231396845 14.2353549514
|
||
2 0.6252652476 17.0143328856
|
||
3 0.8047336599 21.8979168062
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.061628172525189
|
||
@@ 3 2 -107.959502609463840
|
||
@@ 3 3 -107.780034197162507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1760 % / 0.8220 %
|
||
|
||
||T1||/||T2|| : 9.9599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.914071 |
|
||
| 7 5 | 2 2 | 98 | | -0.365798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.023825 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.026940 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.022830 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.022295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198999
|
||
|
||
|
||
Printed all double excitations greater than 0.019980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2969 % / 1.0707 %
|
||
|
||
||T1||/||T2|| : 8.4923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.973851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.027922 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.024795 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.024924 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028563 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.025116 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.028323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3040 % / 0.9364 %
|
||
|
||
||T1||/||T2|| : 8.9230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.959875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.023150 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.023458 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.022632 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.198756
|
||
|
||
|
||
Printed all double excitations greater than 0.022275
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8302416602 22.5920248035
|
||
2 0.8341781923 22.6991432891
|
||
3 1.0013349294 27.2477094862
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.754526196838711
|
||
@@ 4 2 -107.750589664804153
|
||
@@ 4 3 -107.583432927682381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2277 %
|
||
|
||
Double Excitation Contribution : 3.7723 %
|
||
|
||
||T1||/||T2|| : 5.0506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.689208 |
|
||
| 3 2 | 1 1 | 25 | | 0.689208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.041192 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.039359 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.039359 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.041192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.196191
|
||
|
||
Printed all double excitations greater than 0.038845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2061 %
|
||
|
||
Double Excitation Contribution : 3.7939 %
|
||
|
||
||T1||/||T2|| : 5.0357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.689617 |
|
||
| 3 2 | 1 1 | 25 | | -0.689617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.040552 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.040552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.196169
|
||
|
||
Printed all double excitations greater than 0.038956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8361 %
|
||
|
||
Double Excitation Contribution : 6.1639 %
|
||
|
||
||T1||/||T2|| : 3.9017
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.965499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.062395 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.081898 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.050506 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.056551 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.050506 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.056551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.193738
|
||
|
||
Printed all double excitations greater than 0.049654
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8215268517 22.3548827992
|
||
2 0.8352574150 22.7285104349
|
||
3 0.9891708365 26.9167076816
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.763241005407679
|
||
@@ 4 2 -107.749510442020792
|
||
@@ 4 3 -107.595597020549931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2712 % / 0.8803 %
|
||
|
||
||T1||/||T2|| : 9.2653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.696129 |
|
||
| 3 2 | 1 1 | 25 | | 0.696129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005534 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006292 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006634 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006857 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005837 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004303 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007817 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.004821 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.009382 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.012105 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.011899 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006634 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005837 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006857 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005534 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006292 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.005355 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.006332 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.005355 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.007169 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.009714 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | -0.004321 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.005980 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005154 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004303 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007817 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.012105 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.004821 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.009382 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.011899 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.007169 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.009714 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005154 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | -0.004321 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005980 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.013900 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.020998 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.007666 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.007879 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005073 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | 0.004922 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009690 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.012004 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.005130 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013121 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017673 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005764 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007897 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009086 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012867 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006938 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.015956 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008571 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009781 |
|
||
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004714 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006219 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004948 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.014456 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005763 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.006517 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.009192 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.009963 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.014456 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.006517 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009963 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013121 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017673 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005764 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007897 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.009086 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012867 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006938 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006219 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004948 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.015956 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008571 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009781 |
|
||
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004714 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013900 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.020998 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.007666 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.007879 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005073 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | 0.004922 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009690 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012004 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.005130 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.005763 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.009192 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004664 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.012491 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.012396 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004664 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.012491 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.012396 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.004938 |
|
||
| 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | -0.004390 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.004938 |
|
||
| 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | 0.004390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.004292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7649 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2805 % / 0.9546 %
|
||
|
||
||T1||/||T2|| : 8.9422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.698818 |
|
||
| 3 2 | 1 1 | 25 | | -0.698818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005850 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005703 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.006470 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.005703 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.006470 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.004768 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.008378 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | 0.005038 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009777 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.013208 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012871 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.005703 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006470 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005703 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006470 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.005561 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.004470 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.005561 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.007619 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.010214 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | -0.004829 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.006357 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005201 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004768 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.008378 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013208 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.005038 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.009777 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.012871 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.007619 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010214 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005201 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | 0.004829 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006357 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005099 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013793 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021205 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.007473 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.007792 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005099 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.004979 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009701 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012014 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | -0.005147 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.013012 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.017743 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005722 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007917 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.009037 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.012941 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.007003 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005099 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.018624 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.008773 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010042 |
|
||
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | -0.004772 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006328 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.004953 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.015692 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.006045 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.006383 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010311 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010125 |
|
||
| 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | 0.004608 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.015692 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.006383 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010125 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013012 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017743 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005722 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007917 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.009037 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012941 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.007003 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006328 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004953 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.018624 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008773 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010042 |
|
||
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004772 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013793 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.021205 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.007473 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.007792 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005099 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | 0.004979 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009701 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012014 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.005147 |
|
||
| 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.004608 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.006045 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010311 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004604 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.012365 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.012695 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004604 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.012365 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012695 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.004989 |
|
||
| 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | 0.004546 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.004989 |
|
||
| 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | 0.004546 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.004886 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.005285 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.004886 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.004445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2481 % / 1.0956 %
|
||
|
||
||T1||/||T2|| : 8.5686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.984946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.024430 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.025506 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.028856 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.025506 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.028856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198652
|
||
|
||
|
||
Printed all double excitations greater than 0.023184
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6117404271 16.6463037974
|
||
2 0.6416181080 17.4593168536
|
||
3 0.7284762573 19.8228473263
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.973027430007861
|
||
@@ 5 2 -107.943149749035939
|
||
@@ 5 3 -107.856291599722169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4246 %
|
||
|
||
Double Excitation Contribution : 4.5754 %
|
||
|
||
||T1||/||T2|| : 4.5669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.753970 |
|
||
| 5 1 | 1 3 | 57 | | 0.577177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.062440 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.051179 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.061480 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.082633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.195371
|
||
|
||
Printed all double excitations greater than 0.042780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8171 %
|
||
|
||
Double Excitation Contribution : 5.1829 %
|
||
|
||
||T1||/||T2|| : 4.2772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.562222 |
|
||
| 1 5 | 2 2 | 145 | | 0.311992 |
|
||
| 5 1 | 1 3 | 57 | | 0.723988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.057930 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.047921 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.047921 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.057348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.194748
|
||
|
||
Printed all double excitations greater than 0.045532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1483 %
|
||
|
||
Double Excitation Contribution : 4.8517 %
|
||
|
||
||T1||/||T2|| : 4.4285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.913696 |
|
||
| 5 1 | 1 3 | 57 | | -0.262513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.049855 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.055983 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.049855 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.055983 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.071005 |
|
||
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.047571 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.058549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.195088
|
||
|
||
Printed all double excitations greater than 0.044053
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5696110984 15.4999064477
|
||
2 0.6370688676 17.3355257239
|
||
3 0.6863705575 18.6770929494
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.015156758702815
|
||
@@ 5 2 -107.947698989483271
|
||
@@ 5 3 -107.898397299603261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1654 % / 0.6712 %
|
||
|
||
||T1||/||T2|| : 10.8875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.773340 |
|
||
| 5 1 | 1 3 | 57 | | 0.586029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.003991 |
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.011630 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.011394 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.010932 |
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004047 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008139 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | 0.006564 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.007114 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.010932 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.007114 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.009409 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.007315 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | 0.005781 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | -0.009560 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.007762 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005755 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.005667 |
|
||
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.004689 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.008536 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.011466 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004936 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004975 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006517 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.007714 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.014663 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.009209 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.018000 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.004271 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.006846 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004735 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004975 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.008536 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.006517 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.011466 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004936 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.007714 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.014663 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.009209 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.018000 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.004271 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.006846 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004735 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.012264 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.008142 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.005563 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.009231 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.007926 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.010453 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | -0.006469 |
|
||
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | 0.004806 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007239 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.005528 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.009766 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.011440 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.012264 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.008142 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | -0.003702 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.004865 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | 0.007815 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.005578 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.007884 |
|
||
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.003988 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.010712 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.010286 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008319 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | 0.005357 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.008604 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.010823 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004476 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.006380 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.007847 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | 0.006198 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.004856 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008959 |
|
||
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.003676 |
|
||
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | -0.005921 |
|
||
| 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | 0.003877 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004069 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004954 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004954 |
|
||
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.003988 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.010712 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.010286 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.010823 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.004476 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.006380 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008319 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.005357 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.008604 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.007847 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.006198 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.004856 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004954 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008959 |
|
||
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.003676 |
|
||
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | -0.005921 |
|
||
| 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.003877 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004069 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004954 |
|
||
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004069 |
|
||
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.199162
|
||
|
||
|
||
Printed all double excitations greater than 0.003659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4453 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3196 % / 1.2350 %
|
||
|
||
||T1||/||T2|| : 7.9576
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.578174 |
|
||
| 1 5 | 2 2 | 145 | | 0.376384 |
|
||
| 5 1 | 1 3 | 57 | | 0.703537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.028933 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.027975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198439
|
||
|
||
|
||
Printed all double excitations greater than 0.024937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1790 % / 0.5209 %
|
||
|
||
||T1||/||T2|| : 11.9109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.616884 |
|
||
| 6 2 | 2 1 | 86 | | 0.317253 |
|
||
| 7 3 | 1 1 | 101 | | -0.616884 |
|
||
| 7 3 | 2 1 | 102 | | 0.317253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008242 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008434 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006830 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.009341 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.007536 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.005035 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.004195 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (-) 14059 | 0.003385 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.006205 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010765 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.005422 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004804 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (+) 14086 | 0.003921 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.005351 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.005450 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.006359 |
|
||
| 1 2 5 2 | 5 2 2 1 | 148 83 | (-) 14088 | -0.003890 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010990 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003866 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004195 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (-) 16731 | 0.003385 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.009341 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.007536 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.005035 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.006205 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010765 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.005422 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004804 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (+) 16758 | 0.003921 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.005351 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.005450 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.006359 |
|
||
| 6 3 2 3 | 16 3 1 1 | 100 99 | (-) 16760 | -0.003890 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003866 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008374 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008434 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007356 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006830 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004368 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010990 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008242 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003899 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | -0.003351 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.006796 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006307 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.006796 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.006307 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004407 |
|
||
| 6 2 1 1 | 2 3 2 2 | 18 18 | (-) 30346 | 0.003717 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004407 |
|
||
| 6 2 1 1 | 8 3 3 2 | 40 18 | (-) 30368 | -0.003717 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.007050 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.005131 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.005266 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004017 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004197 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006664 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004190 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007050 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.005123 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.005266 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.005275 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.004960 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005522 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.006086 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004768 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004383 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.006728 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.005243 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (+) 34423 | 0.003557 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003600 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004547 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.004004 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005020 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.006728 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.005243 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004547 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.004004 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.006796 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.006307 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.006796 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006307 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004407 |
|
||
| 7 3 1 1 | 13 3 1 2 | 13 18 | (-) 43109 | -0.003717 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004407 |
|
||
| 7 3 1 1 | 10 3 2 2 | 26 18 | (-) 43122 | -0.003717 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.005131 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004017 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004197 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.006664 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.007050 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004190 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007050 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.005266 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.005123 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.005266 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.006728 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.005243 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004547 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.004004 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005020 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.005275 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.004960 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.005522 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.006086 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004768 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004383 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.006728 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.005243 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (+) 48087 | 0.003557 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003600 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004547 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.004004 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.008374 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007356 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004368 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003899 |
|
||
| 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | 0.003351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.003346
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5732109163 15.5978624763
|
||
2 0.6357197582 17.2988145908
|
||
3 0.8464904343 23.0341764367
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.011556940781858
|
||
@@ 6 2 -107.949048098843122
|
||
@@ 6 3 -107.738277422804799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2464 %
|
||
|
||
Double Excitation Contribution : 4.7536 %
|
||
|
||
||T1||/||T2|| : 4.4763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.227915 |
|
||
| 6 1 | 1 3 | 33 | | 0.906395 |
|
||
| 6 1 | 2 3 | 34 | | -0.267824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.044683 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.051362 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.060487 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.069020 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051854 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.043834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195189
|
||
|
||
Printed all double excitations greater than 0.043605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6221 %
|
||
|
||
Double Excitation Contribution : 4.3779 %
|
||
|
||
||T1||/||T2|| : 4.6735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.944808 |
|
||
| 6 1 | 1 3 | 33 | | -0.199167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.055122 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.048647 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.048098 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.055569 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.050262 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.048832 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.061817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.195573
|
||
|
||
Printed all double excitations greater than 0.041847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7932 %
|
||
|
||
Double Excitation Contribution : 4.2068 %
|
||
|
||
||T1||/||T2|| : 4.7719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.967684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.051136 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.043329 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.065983 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.046412 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.056760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195748
|
||
|
||
Printed all double excitations greater than 0.041021
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5262832694 14.3208962464
|
||
2 0.6290527200 17.1173952534
|
||
3 0.8388666312 22.8267222025
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.058484587681662
|
||
@@ 6 2 -107.955715137019524
|
||
@@ 6 3 -107.745901225864003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2096 % / 0.8314 %
|
||
|
||
||T1||/||T2|| : 9.7502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.913204 |
|
||
| 6 1 | 2 3 | 34 | | -0.367067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.024136 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.027148 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.022459 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.020600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198956
|
||
|
||
|
||
Printed all double excitations greater than 0.020405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2121 % / 1.0736 %
|
||
|
||
||T1||/||T2|| : 8.7621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.978010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.028416 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.024762 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.025078 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.028493 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.036971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198710
|
||
|
||
|
||
Printed all double excitations greater than 0.022678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3228 % / 0.9973 %
|
||
|
||
||T1||/||T2|| : 8.6460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.950906 |
|
||
| 6 1 | 2 3 | 34 | | -0.217846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.025401 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.025235 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.024417 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.028788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198676
|
||
|
||
|
||
Printed all double excitations greater than 0.022979
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5732109163 15.5978624763
|
||
2 0.6357197582 17.2988145908
|
||
3 0.8464904343 23.0341764367
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.011556940781858
|
||
@@ 7 2 -107.949048098843306
|
||
@@ 7 3 -107.738277422804671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2464 %
|
||
|
||
Double Excitation Contribution : 4.7536 %
|
||
|
||
||T1||/||T2|| : 4.4763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.227915 |
|
||
| 7 1 | 1 3 | 33 | | 0.906395 |
|
||
| 7 1 | 2 3 | 34 | | -0.267824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.069020 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.060487 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.051362 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.044683 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051854 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.043834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195189
|
||
|
||
Printed all double excitations greater than 0.043605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6221 %
|
||
|
||
Double Excitation Contribution : 4.3779 %
|
||
|
||
||T1||/||T2|| : 4.6735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.944808 |
|
||
| 7 1 | 1 3 | 33 | | -0.199167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.055569 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.048098 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.048647 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.055122 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.050262 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.048832 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.061817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.195573
|
||
|
||
Printed all double excitations greater than 0.041847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7932 %
|
||
|
||
Double Excitation Contribution : 4.2068 %
|
||
|
||
||T1||/||T2|| : 4.7719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.967684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.065983 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.046412 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.056760 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.043329 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.051136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195748
|
||
|
||
Printed all double excitations greater than 0.041021
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5262832694 14.3208962464
|
||
2 0.6290527200 17.1173952534
|
||
3 0.8388666312 22.8267222025
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.058484587681647
|
||
@@ 7 2 -107.955715137019709
|
||
@@ 7 3 -107.745901225863960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2096 % / 0.8314 %
|
||
|
||
||T1||/||T2|| : 9.7502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.913204 |
|
||
| 7 1 | 2 3 | 34 | | -0.367067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.022459 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.027148 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.024136 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.020600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198956
|
||
|
||
|
||
Printed all double excitations greater than 0.020405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2121 % / 1.0736 %
|
||
|
||
||T1||/||T2|| : 8.7621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.978010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.028493 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.025078 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.024762 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.028416 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.036971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198710
|
||
|
||
|
||
Printed all double excitations greater than 0.022678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3228 % / 0.9973 %
|
||
|
||
||T1||/||T2|| : 8.6460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.950906 |
|
||
| 7 1 | 2 3 | 34 | | -0.217846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.025401 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.024417 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.028788 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.025235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198676
|
||
|
||
|
||
Printed all double excitations greater than 0.022979
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7480138858 20.3544932408
|
||
2 0.7522781374 20.4705294290
|
||
3 1.0005817669 27.2272148935
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.836753971264585
|
||
@@ 8 2 -107.832489719683934
|
||
@@ 8 3 -107.584186090130146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3017 %
|
||
|
||
Double Excitation Contribution : 2.6983 %
|
||
|
||
||T1||/||T2|| : 6.0050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.644827 |
|
||
| 6 3 | 2 1 | 42 | | 0.260913 |
|
||
| 7 2 | 1 1 | 25 | | 0.644827 |
|
||
| 7 2 | 2 1 | 26 | | -0.260913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009117 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007534 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008203 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010868 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008169 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.010181 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008169 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008821 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006884 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007534 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008203 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010868 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.010181 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008169 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008169 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008821 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006884 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009117 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.013884 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.013216 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.013884 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.013216 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007724 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007724 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.013417 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.012623 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008331 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.014796 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014797 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.014797 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009422 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009422 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.013973 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010043 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.013973 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010043 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.009041 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007219 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009041 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007219 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007966 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.007336 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013884 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.013216 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.013884 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.013216 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007724 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007724 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014797 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.013417 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009422 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.012623 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008331 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.014796 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.014797 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009422 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.013973 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010043 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.009041 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007219 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.013973 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010043 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009041 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007219 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007966 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | -0.007336 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.007534 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.007140 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008203 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.019403 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011461 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.012068 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008169 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007062 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.020908 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.015029 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010868 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.012359 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.014936 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.008909 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007108 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.020182 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.007240 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.017885 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.008821 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011423 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.006884 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.008194 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.025696 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016517 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.012716 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008169 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010161 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.007534 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007140 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008203 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.025696 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016517 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.012716 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008169 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010161 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.020908 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.015029 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010868 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.012359 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.014936 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.008909 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007108 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.020182 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.007240 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.017885 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.008821 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.019403 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011461 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.012068 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008169 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007062 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.011423 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.006884 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.008194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.197283
|
||
|
||
Printed all double excitations greater than 0.006571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4130 %
|
||
|
||
Double Excitation Contribution : 3.5870 %
|
||
|
||
||T1||/||T2|| : 5.1844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.648961 |
|
||
| 6 3 | 2 1 | 42 | | -0.242736 |
|
||
| 7 2 | 1 1 | 25 | | 0.648961 |
|
||
| 7 2 | 2 1 | 26 | | -0.242736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.047311 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.047311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196380
|
||
|
||
Printed all double excitations greater than 0.037879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1497 %
|
||
|
||
Double Excitation Contribution : 4.8503 %
|
||
|
||
||T1||/||T2|| : 4.4291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.971002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.055653 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.048827 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.048827 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.055653 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.050037 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.054314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195089
|
||
|
||
Printed all double excitations greater than 0.044047
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7178776524 19.5344446146
|
||
2 0.7447380747 20.2653538872
|
||
3 0.9871535184 26.8618136623
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.866890204686044
|
||
@@ 8 2 -107.840029782335563
|
||
@@ 8 3 -107.597614338705100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1548 % / 0.5679 %
|
||
|
||
||T1||/||T2|| : 11.7209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.633677 |
|
||
| 6 3 | 2 1 | 42 | | -0.293919 |
|
||
| 7 2 | 1 1 | 25 | | 0.633677 |
|
||
| 7 2 | 2 1 | 26 | | -0.293919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003751 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007040 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006811 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003751 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006812 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006583 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004423 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005439 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004080 |
|
||
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | 0.003643 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.006557 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.004744 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004308 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007239 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006831 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004412 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.006357 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.003764 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004154 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.006607 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004651 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004015 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003774 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003548 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006494 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004668 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004378 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | -0.003627 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003637 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004423 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005439 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006812 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006583 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004080 |
|
||
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | 0.003643 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006831 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.006557 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004412 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.004744 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004308 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007239 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006494 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004668 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004378 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | -0.003627 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.006357 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.003764 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004154 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.006607 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004651 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004015 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003774 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003548 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003637 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003848 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004372 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.003492 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004056 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.009289 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005541 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005788 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004125 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003426 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007897 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.009652 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.004483 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.007150 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005382 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.003791 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.005956 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005860 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007005 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.004292 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | (-) 41506 | -0.003435 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.009409 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.008468 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004463 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.005514 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003419 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003937 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012301 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007032 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.006466 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004434 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003848 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004372 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.003492 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004056 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012301 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007032 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.006466 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004434 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.007897 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.009652 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.004483 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.007150 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005382 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.003791 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005956 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005860 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007005 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004292 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | (-) 44178 | -0.003435 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.009409 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.008468 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004463 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007040 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.009289 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005541 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006811 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005788 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004125 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003426 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005514 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003419 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.003937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.199276
|
||
|
||
|
||
Printed all double excitations greater than 0.003400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1893 % / 0.9073 %
|
||
|
||
||T1||/||T2|| : 9.4966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.648896 |
|
||
| 6 3 | 2 1 | 42 | | -0.265846 |
|
||
| 7 2 | 1 1 | 25 | | -0.648896 |
|
||
| 7 2 | 2 1 | 26 | | 0.265846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.024287 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.024287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.020944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1825 % / 1.3816 %
|
||
|
||
||T1||/||T2|| : 7.9331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.980803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.028551 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.025743 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.025743 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.028551 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.028351 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.028351 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | -0.028650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198430
|
||
|
||
|
||
Printed all double excitations greater than 0.025013
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.5847678570630137
|
||
Iter. 1: Coupled cluster CC3 energy : -108.5962959365478895
|
||
Iter. 2: Coupled cluster CC3 energy : -108.5963153353126529
|
||
Iter. 3: Coupled cluster CC3 energy : -108.5965221199763562
|
||
Iter. 4: Coupled cluster CC3 energy : -108.5965242146665162
|
||
Iter. 5: Coupled cluster CC3 energy : -108.5965214378363299
|
||
Iter. 6: Coupled cluster CC3 energy : -108.5965218993745367
|
||
Iter. 7: Coupled cluster CC3 energy : -108.5965219241453354
|
||
Iter. 8: Coupled cluster CC3 energy : -108.5965219253514249
|
||
|
||
CC3 energy converged to within 0.10D-07 is -108.596521925351
|
||
Final 2-norm of the CC vector function: 6.53960255D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.1504570805
|
||
|
||
Total RSTAR energy: -108.5847678571
|
||
|
||
Total CC3 energy: -108.5965219254
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59609
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.731442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6381939673 17.3661412459
|
||
2 0.6434604722 17.5094501342
|
||
3 0.7282140680 19.8157127907
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.958327958005484
|
||
@@ 1 2 -107.953061453105619
|
||
@@ 1 3 -107.868307857379463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8476 %
|
||
|
||
Double Excitation Contribution : 6.1524 %
|
||
|
||
||T1||/||T2|| : 3.9056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.823391 |
|
||
| 1 1 | 2 3 | 56 | | -0.256104 |
|
||
| 5 5 | 1 2 | 140 | | -0.433164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.064522 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.059307 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.063652 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.059307 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.063652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.193750
|
||
|
||
Printed all double excitations greater than 0.049608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7951 %
|
||
|
||
Double Excitation Contribution : 5.2049 %
|
||
|
||
||T1||/||T2|| : 4.2676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.480506 |
|
||
| 5 5 | 1 2 | 140 | | 0.818070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.099421 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.055310 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046611 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046611 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.056546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.194726
|
||
|
||
Printed all double excitations greater than 0.045628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6629 %
|
||
|
||
Double Excitation Contribution : 6.3371 %
|
||
|
||
||T1||/||T2|| : 3.8445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.908487 |
|
||
| 5 5 | 1 2 | 140 | | -0.248609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.091165 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.054626 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.059025 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.063722 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.059025 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.063722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.193559
|
||
|
||
Printed all double excitations greater than 0.050347
|
||
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= 0.728214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.638190 17.366020
|
||
2 0.643457 17.509365
|
||
3 0.728212 19.815645
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.868310333613962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8476 %
|
||
|
||
Double Excitation Contribution : 6.1524 %
|
||
|
||
||T1||/||T2|| : 3.9056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.823447 |
|
||
| 1 1 | 2 3 | 56 | | -0.256084 |
|
||
| 5 5 | 1 2 | 140 | | -0.433070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.064527 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.059309 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.063654 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.059309 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.063654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.193750
|
||
|
||
Printed all double excitations greater than 0.049608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7951 %
|
||
|
||
Double Excitation Contribution : 5.2049 %
|
||
|
||
||T1||/||T2|| : 4.2676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.480538 |
|
||
| 5 5 | 1 2 | 140 | | 0.818053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.099421 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.055309 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046610 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046610 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.056545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.194726
|
||
|
||
Printed all double excitations greater than 0.045628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6629 %
|
||
|
||
Double Excitation Contribution : 6.3371 %
|
||
|
||
||T1||/||T2|| : 3.8445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.908489 |
|
||
| 5 5 | 1 2 | 140 | | -0.248600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.091165 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.054626 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.059025 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.063722 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.059025 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.063722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.193559
|
||
|
||
Printed all double excitations greater than 0.050347
|
||
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= 0.643457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.638225 17.366993
|
||
2 0.643452 17.509215
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.953070098779207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8901 %
|
||
|
||
Double Excitation Contribution : 6.1099 %
|
||
|
||
||T1||/||T2|| : 3.9200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.823894 |
|
||
| 1 1 | 2 3 | 56 | | -0.256042 |
|
||
| 5 5 | 1 2 | 140 | | -0.432737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.064076 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.059037 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.063494 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.059037 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.063494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.193794
|
||
|
||
Printed all double excitations greater than 0.049437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8275 %
|
||
|
||
Double Excitation Contribution : 5.1725 %
|
||
|
||
||T1||/||T2|| : 4.2817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.483054 |
|
||
| 5 5 | 1 2 | 140 | | 0.816920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.098928 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.054958 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046364 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046364 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.056375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.194759
|
||
|
||
Printed all double excitations greater than 0.045486
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.638225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.638219 17.366811
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.958303361757260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8901 %
|
||
|
||
Double Excitation Contribution : 6.1099 %
|
||
|
||
||T1||/||T2|| : 3.9200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.823894 |
|
||
| 1 1 | 2 3 | 56 | | -0.256042 |
|
||
| 5 5 | 1 2 | 140 | | -0.432737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.064076 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.059037 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.063494 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.059037 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.063494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.193794
|
||
|
||
Printed all double excitations greater than 0.049437
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.720520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5684601357 15.4685871610
|
||
2 0.6333119424 17.2332945889
|
||
3 0.7176867383 19.5292495785
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.028061789636936
|
||
@@ 1 2 -107.963209982969332
|
||
@@ 1 3 -107.878835187044260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9220 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3186 % / 0.7593 %
|
||
|
||
||T1||/||T2|| : 9.5795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.779687 |
|
||
| 5 5 | 1 2 | 140 | | 0.581920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.023430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.198919
|
||
|
||
|
||
Printed all double excitations greater than 0.020765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4381 % / 1.5531 %
|
||
|
||
||T1||/||T2|| : 7.0157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.554551 |
|
||
| 1 1 | 2 3 | 56 | | 0.384782 |
|
||
| 5 5 | 1 2 | 140 | | 0.713889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.045230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.197999
|
||
|
||
|
||
Printed all double excitations greater than 0.028222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4613 % / 1.5865 %
|
||
|
||
||T1||/||T2|| : 6.9161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.897980 |
|
||
| 5 5 | 1 2 | 140 | | -0.338943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.031741 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.036318 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.028941 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.031609 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.028941 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.031609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.197942
|
||
|
||
|
||
Printed all double excitations greater than 0.028620
|
||
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= 0.717687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568456 15.468487
|
||
2 0.633304 17.233074
|
||
3 0.717679 19.529031
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.878843221037002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9220 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3186 % / 0.7593 %
|
||
|
||
||T1||/||T2|| : 9.5795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.779695 |
|
||
| 5 5 | 1 2 | 140 | | 0.581911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.023430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.198919
|
||
|
||
|
||
Printed all double excitations greater than 0.020765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4381 % / 1.5531 %
|
||
|
||
||T1||/||T2|| : 7.0157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.554548 |
|
||
| 1 1 | 2 3 | 56 | | 0.384766 |
|
||
| 5 5 | 1 2 | 140 | | 0.713900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.045230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.197999
|
||
|
||
|
||
Printed all double excitations greater than 0.028222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4613 % / 1.5865 %
|
||
|
||
||T1||/||T2|| : 6.9162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.897989 |
|
||
| 5 5 | 1 2 | 140 | | -0.338926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.031741 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.036318 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.028941 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.031609 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.028941 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.031609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.197942
|
||
|
||
|
||
Printed all double excitations greater than 0.028620
|
||
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= 0.633304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568452 15.468364
|
||
2 0.633316 17.233412
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.963205679077163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9275 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3163 % / 0.7562 %
|
||
|
||
||T1||/||T2|| : 9.6040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.779633 |
|
||
| 5 5 | 1 2 | 140 | | 0.582043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.023286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.198925
|
||
|
||
|
||
Printed all double excitations greater than 0.020713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0229 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4349 % / 1.5422 %
|
||
|
||
||T1||/||T2|| : 7.0412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.554918 |
|
||
| 1 1 | 2 3 | 56 | | 0.384731 |
|
||
| 5 5 | 1 2 | 140 | | 0.713734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.044929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198013
|
||
|
||
|
||
Printed all double excitations greater than 0.028122
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.568452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568450 15.468301
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.028072306585088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3147 % / 0.7539 %
|
||
|
||
||T1||/||T2|| : 9.6220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.779655 |
|
||
| 5 5 | 1 2 | 140 | | 0.582049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.023174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.198929
|
||
|
||
|
||
Printed all double excitations greater than 0.020674
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.814949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6045690098 16.4511596059
|
||
2 0.6336800758 17.2433120087
|
||
3 0.8097292986 22.0338550508
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.991952915596002
|
||
@@ 2 2 -107.962841849553115
|
||
@@ 2 3 -107.786792626731369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8682 %
|
||
|
||
Double Excitation Contribution : 6.1318 %
|
||
|
||
||T1||/||T2|| : 3.9126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.933446 |
|
||
| 6 5 | 2 2 | 98 | | -0.204484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.061353 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.088279 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.072581 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.059222 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.063708 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.054540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.193771
|
||
|
||
Printed all double excitations greater than 0.049525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0980 %
|
||
|
||
Double Excitation Contribution : 5.9020 %
|
||
|
||
||T1||/||T2|| : 3.9929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.954630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.098340 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056818 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.057872 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.063732 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.058860 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.064167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.194008
|
||
|
||
Printed all double excitations greater than 0.048588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9435 %
|
||
|
||
Double Excitation Contribution : 5.0565 %
|
||
|
||
||T1||/||T2|| : 4.3332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.957216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.054938 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.067770 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.065383 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.051454 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.047411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.194878
|
||
|
||
Printed all double excitations greater than 0.044973
|
||
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= 0.809729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.604568 16.451143
|
||
2 0.633682 17.243357
|
||
3 0.809730 22.033877
|
||
|
||
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 -107.786791824861865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8682 %
|
||
|
||
Double Excitation Contribution : 6.1318 %
|
||
|
||
||T1||/||T2|| : 3.9126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.933445 |
|
||
| 6 5 | 2 2 | 98 | | -0.204484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.061353 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.088278 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.072581 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.059222 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.063708 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.054539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.193771
|
||
|
||
Printed all double excitations greater than 0.049525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1005 %
|
||
|
||
Double Excitation Contribution : 5.8995 %
|
||
|
||
||T1||/||T2|| : 3.9938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.954637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.098307 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056801 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.057859 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.063722 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.058846 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.064157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.194011
|
||
|
||
Printed all double excitations greater than 0.048578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9435 %
|
||
|
||
Double Excitation Contribution : 5.0565 %
|
||
|
||
||T1||/||T2|| : 4.3332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.957216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.054938 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.067770 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.065383 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.051454 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.047411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.194878
|
||
|
||
Printed all double excitations greater than 0.044973
|
||
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= 0.633682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.604622 16.452591
|
||
2 0.633721 17.244415
|
||
|
||
Converged root to diff. -0.000039 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.962801323314537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9347 %
|
||
|
||
Double Excitation Contribution : 6.0653 %
|
||
|
||
||T1||/||T2|| : 3.9354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.933775 |
|
||
| 6 5 | 2 2 | 98 | | -0.204315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.060647 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.087560 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.072236 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.058681 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.063374 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.054029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.193840
|
||
|
||
Printed all double excitations greater than 0.049256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1819 %
|
||
|
||
Double Excitation Contribution : 5.8181 %
|
||
|
||
||T1||/||T2|| : 4.0234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.954880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.097078 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056109 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.057389 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.063411 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.058331 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.063828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.194095
|
||
|
||
Printed all double excitations greater than 0.048242
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.604622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.604633 16.452905
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.991888759430154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9436 %
|
||
|
||
Double Excitation Contribution : 6.0564 %
|
||
|
||
||T1||/||T2|| : 3.9384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.933828 |
|
||
| 6 5 | 2 2 | 98 | | -0.204286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.060556 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.087474 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.072191 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.058619 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.063330 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.193849
|
||
|
||
Printed all double excitations greater than 0.049220
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.804734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5230063288 14.2317261562
|
||
2 0.6233397845 16.9619383683
|
||
3 0.8002337654 21.7754684483
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.073515596587455
|
||
@@ 2 2 -107.973182140891879
|
||
@@ 2 3 -107.796288159942875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2131 % / 1.0056 %
|
||
|
||
||T1||/||T2|| : 9.0029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.913026 |
|
||
| 6 5 | 2 2 | 98 | | -0.366252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.025321 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.028195 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.030453 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.026227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198778
|
||
|
||
|
||
Printed all double excitations greater than 0.022079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3891 % / 1.3755 %
|
||
|
||
||T1||/||T2|| : 7.4610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.971877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.034134 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.029596 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029473 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.031699 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.029410 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.032105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198227
|
||
|
||
|
||
Printed all double excitations greater than 0.026568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3764 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4065 % / 1.2171 %
|
||
|
||
||T1||/||T2|| : 7.7842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.959531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.027732 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.028983 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.026845 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.025939 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.028837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.198370
|
||
|
||
|
||
Printed all double excitations greater than 0.025484
|
||
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= 0.800234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523002 14.231603
|
||
2 0.623329 16.961641
|
||
3 0.800227 21.775289
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.796294736507733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2131 % / 1.0056 %
|
||
|
||
||T1||/||T2|| : 9.0029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.913026 |
|
||
| 6 5 | 2 2 | 98 | | -0.366251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.025321 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.028195 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.030453 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.026227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198778
|
||
|
||
|
||
Printed all double excitations greater than 0.022079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3891 % / 1.3755 %
|
||
|
||
||T1||/||T2|| : 7.4610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.971876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.034134 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.029596 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029473 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.031699 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.029410 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.032105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198227
|
||
|
||
|
||
Printed all double excitations greater than 0.026568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3764 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4065 % / 1.2171 %
|
||
|
||
||T1||/||T2|| : 7.7842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.959531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.027732 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.028983 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.026845 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.025939 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.028837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.198370
|
||
|
||
|
||
Printed all double excitations greater than 0.025484
|
||
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= 0.623329
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523048 14.232859
|
||
2 0.623346 16.962101
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.973176165494607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2114 % / 0.9961 %
|
||
|
||
||T1||/||T2|| : 9.0451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.913137 |
|
||
| 6 5 | 2 2 | 98 | | -0.366032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.025211 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.027972 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.030311 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.025988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198789
|
||
|
||
|
||
Printed all double excitations greater than 0.021977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3836 % / 1.3570 %
|
||
|
||
||T1||/||T2|| : 7.5134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.971959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033682 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.029251 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029228 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.031548 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.029155 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.031943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198252
|
||
|
||
|
||
Printed all double excitations greater than 0.026386
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.523048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523069 14.233440
|
||
|
||
Converged root to diff. -0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.073452630705944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2105 % / 0.9915 %
|
||
|
||
||T1||/||T2|| : 9.0661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.913206 |
|
||
| 6 5 | 2 2 | 98 | | -0.365927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.025159 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.027865 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.030242 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.025868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198794
|
||
|
||
|
||
Printed all double excitations greater than 0.021927
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.814949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6045690098 16.4511596059
|
||
2 0.6336800758 17.2433120087
|
||
3 0.8097292986 22.0338550508
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.991952915595988
|
||
@@ 3 2 -107.962841849553087
|
||
@@ 3 3 -107.786792626731369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8682 %
|
||
|
||
Double Excitation Contribution : 6.1318 %
|
||
|
||
||T1||/||T2|| : 3.9126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.933446 |
|
||
| 7 5 | 2 2 | 98 | | -0.204484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.061353 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.059222 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.063708 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.088279 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.072581 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.054540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.193771
|
||
|
||
Printed all double excitations greater than 0.049525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0980 %
|
||
|
||
Double Excitation Contribution : 5.9020 %
|
||
|
||
||T1||/||T2|| : 3.9929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.954630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.098340 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056818 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.058860 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.064167 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.057872 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.063732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.194008
|
||
|
||
Printed all double excitations greater than 0.048588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9435 %
|
||
|
||
Double Excitation Contribution : 5.0565 %
|
||
|
||
||T1||/||T2|| : 4.3332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.957216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.054938 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.067770 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.051454 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.065383 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.047411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.194878
|
||
|
||
Printed all double excitations greater than 0.044973
|
||
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= 0.809729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.604568 16.451143
|
||
2 0.633682 17.243357
|
||
3 0.809730 22.033877
|
||
|
||
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 -107.786791824861837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8682 %
|
||
|
||
Double Excitation Contribution : 6.1318 %
|
||
|
||
||T1||/||T2|| : 3.9126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.933445 |
|
||
| 7 5 | 2 2 | 98 | | -0.204484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.061353 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.059222 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.063708 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.088278 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.072581 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.054539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.193771
|
||
|
||
Printed all double excitations greater than 0.049525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1005 %
|
||
|
||
Double Excitation Contribution : 5.8995 %
|
||
|
||
||T1||/||T2|| : 3.9938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.954637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.098307 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056801 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.058846 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.064157 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.057859 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.063722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.194011
|
||
|
||
Printed all double excitations greater than 0.048578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9435 %
|
||
|
||
Double Excitation Contribution : 5.0565 %
|
||
|
||
||T1||/||T2|| : 4.3332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.957216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.054938 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.067770 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.051454 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.065383 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.047411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.194878
|
||
|
||
Printed all double excitations greater than 0.044973
|
||
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= 0.633682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.604622 16.452591
|
||
2 0.633721 17.244415
|
||
|
||
Converged root to diff. -0.000039 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.962801323314523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9347 %
|
||
|
||
Double Excitation Contribution : 6.0653 %
|
||
|
||
||T1||/||T2|| : 3.9354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.933775 |
|
||
| 7 5 | 2 2 | 98 | | -0.204315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.060647 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.058681 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.063374 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.087560 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.072236 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.054029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.193840
|
||
|
||
Printed all double excitations greater than 0.049256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1819 %
|
||
|
||
Double Excitation Contribution : 5.8181 %
|
||
|
||
||T1||/||T2|| : 4.0234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.954880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.097078 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056109 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.058331 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.063828 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.057389 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.063411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.194095
|
||
|
||
Printed all double excitations greater than 0.048242
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.604622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.604633 16.452905
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.991888759430140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9436 %
|
||
|
||
Double Excitation Contribution : 6.0564 %
|
||
|
||
||T1||/||T2|| : 3.9384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.933828 |
|
||
| 7 5 | 2 2 | 98 | | -0.204286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.060556 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.058619 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.063330 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.087474 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.072191 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.193849
|
||
|
||
Printed all double excitations greater than 0.049220
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.804734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5230063288 14.2317261562
|
||
2 0.6233397845 16.9619383683
|
||
3 0.8002337654 21.7754684483
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.073515596587441
|
||
@@ 3 2 -107.973182140891851
|
||
@@ 3 3 -107.796288159942861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2131 % / 1.0056 %
|
||
|
||
||T1||/||T2|| : 9.0029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.913026 |
|
||
| 7 5 | 2 2 | 98 | | -0.366252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.028195 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.030453 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.025321 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.026227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198778
|
||
|
||
|
||
Printed all double excitations greater than 0.022079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3891 % / 1.3755 %
|
||
|
||
||T1||/||T2|| : 7.4610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.971877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.034134 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.029596 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029410 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.032105 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.029473 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.031699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198227
|
||
|
||
|
||
Printed all double excitations greater than 0.026568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3764 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4065 % / 1.2171 %
|
||
|
||
||T1||/||T2|| : 7.7842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.959531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.027732 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.028983 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.025939 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.026845 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.028837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.198370
|
||
|
||
|
||
Printed all double excitations greater than 0.025484
|
||
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= 0.800234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523002 14.231603
|
||
2 0.623329 16.961641
|
||
3 0.800227 21.775289
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.796294736507718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2131 % / 1.0056 %
|
||
|
||
||T1||/||T2|| : 9.0029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.913026 |
|
||
| 7 5 | 2 2 | 98 | | -0.366251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.028195 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.030453 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.025321 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.026227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198778
|
||
|
||
|
||
Printed all double excitations greater than 0.022079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3891 % / 1.3755 %
|
||
|
||
||T1||/||T2|| : 7.4610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.971876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.034134 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.029596 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029410 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.032105 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.029473 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.031699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198227
|
||
|
||
|
||
Printed all double excitations greater than 0.026568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3764 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4065 % / 1.2171 %
|
||
|
||
||T1||/||T2|| : 7.7842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.959531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.027732 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.028983 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.025939 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.026845 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.028837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.198370
|
||
|
||
|
||
Printed all double excitations greater than 0.025484
|
||
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= 0.623329
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523048 14.232859
|
||
2 0.623346 16.962101
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.973176165494593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2114 % / 0.9961 %
|
||
|
||
||T1||/||T2|| : 9.0451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.913137 |
|
||
| 7 5 | 2 2 | 98 | | -0.366032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.027972 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.030311 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.025211 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.025988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198789
|
||
|
||
|
||
Printed all double excitations greater than 0.021977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3836 % / 1.3570 %
|
||
|
||
||T1||/||T2|| : 7.5134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.971959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033682 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.029251 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029155 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.031943 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.029228 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.031548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198252
|
||
|
||
|
||
Printed all double excitations greater than 0.026386
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.523048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523069 14.233440
|
||
|
||
Converged root to diff. -0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.073452630705944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2105 % / 0.9915 %
|
||
|
||
||T1||/||T2|| : 9.0661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.913206 |
|
||
| 7 5 | 2 2 | 98 | | -0.365927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.027865 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.030242 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.025159 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.025868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198794
|
||
|
||
|
||
Printed all double excitations greater than 0.021927
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.001335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8253689409 22.4594313658
|
||
2 0.8292503894 22.5650509516
|
||
3 0.9954045538 27.0863357577
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.771152984452669
|
||
@@ 4 2 -107.767271535974828
|
||
@@ 4 3 -107.601117371556811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1144 %
|
||
|
||
Double Excitation Contribution : 4.8856 %
|
||
|
||
||T1||/||T2|| : 4.4123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.685282 |
|
||
| 3 2 | 1 1 | 25 | | 0.685282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.050462 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.045813 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.045813 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.050462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.195053
|
||
|
||
Printed all double excitations greater than 0.044207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0350 %
|
||
|
||
Double Excitation Contribution : 4.9650 %
|
||
|
||
||T1||/||T2|| : 4.3750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.685416 |
|
||
| 3 2 | 1 1 | 25 | | -0.685416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.049742 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.049742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.194972
|
||
|
||
Printed all double excitations greater than 0.044565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4419 %
|
||
|
||
Double Excitation Contribution : 12.5581 %
|
||
|
||
||T1||/||T2|| : 2.6388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.932488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.113040 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.071600 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.175311 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.094009 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.094009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.187021
|
||
|
||
Printed all double excitations greater than 0.070875
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.995405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825369 22.459439
|
||
2 0.829251 22.565059
|
||
3 0.995418 27.086689
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.601104389164092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1145 %
|
||
|
||
Double Excitation Contribution : 4.8855 %
|
||
|
||
||T1||/||T2|| : 4.4123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.685283 |
|
||
| 3 2 | 1 1 | 25 | | 0.685283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.050462 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.045812 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.045812 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.050462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.195053
|
||
|
||
Printed all double excitations greater than 0.044207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0350 %
|
||
|
||
Double Excitation Contribution : 4.9650 %
|
||
|
||
||T1||/||T2|| : 4.3750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.685416 |
|
||
| 3 2 | 1 1 | 25 | | -0.685416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.049742 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.049742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.194972
|
||
|
||
Printed all double excitations greater than 0.044565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4625 %
|
||
|
||
Double Excitation Contribution : 12.5375 %
|
||
|
||
||T1||/||T2|| : 2.6412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.932596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.112868 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.071583 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.175037 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.093903 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.093903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.187043
|
||
|
||
Printed all double excitations greater than 0.070817
|
||
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= 0.829251
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825529 22.463797
|
||
2 0.829412 22.569438
|
||
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= 0.829412
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825529 22.463796
|
||
2 0.829412 22.569437
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.767110349384225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1858 %
|
||
|
||
Double Excitation Contribution : 4.8142 %
|
||
|
||
||T1||/||T2|| : 4.4466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.685539 |
|
||
| 3 2 | 1 1 | 25 | | 0.685539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.049800 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.045390 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.045390 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.049800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.195126
|
||
|
||
Printed all double excitations greater than 0.043882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1098 %
|
||
|
||
Double Excitation Contribution : 4.8902 %
|
||
|
||
||T1||/||T2|| : 4.4101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.685687 |
|
||
| 3 2 | 1 1 | 25 | | -0.685687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.049090 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.049090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.195049
|
||
|
||
Printed all double excitations greater than 0.044227
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.825529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825530 22.463807
|
||
|
||
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 -107.770992181270685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1858 %
|
||
|
||
Double Excitation Contribution : 4.8142 %
|
||
|
||
||T1||/||T2|| : 4.4466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.685539 |
|
||
| 3 2 | 1 1 | 25 | | 0.685539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.049800 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.045390 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.045390 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.049800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.195126
|
||
|
||
Printed all double excitations greater than 0.043882
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.989171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8171924310 22.2369372136
|
||
2 0.8304718744 22.5982892488
|
||
3 0.9872089201 26.8633212193
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.779329494344182
|
||
@@ 4 2 -107.766050050991339
|
||
@@ 4 3 -107.609313005288755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4740 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3665 % / 1.1595 %
|
||
|
||
||T1||/||T2|| : 8.0332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.695027 |
|
||
| 3 2 | 1 1 | 25 | | 0.695027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.025754 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.025754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198468
|
||
|
||
|
||
Printed all double excitations greater than 0.024706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3810 % / 1.2601 %
|
||
|
||
||T1||/||T2|| : 7.7417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.697387 |
|
||
| 3 2 | 1 1 | 25 | | -0.697387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.026091 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.026091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198352
|
||
|
||
|
||
Printed all double excitations greater than 0.025621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2816 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3289 % / 1.3894 %
|
||
|
||
||T1||/||T2|| : 7.5627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.983366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.029537 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.029548 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.032026 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.029548 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.032026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198274
|
||
|
||
|
||
Printed all double excitations greater than 0.026217
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.987209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.817189 22.236851
|
||
2 0.830469 22.598201
|
||
3 0.987206 26.863231
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.609316330487246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4740 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3665 % / 1.1595 %
|
||
|
||
||T1||/||T2|| : 8.0332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.695027 |
|
||
| 3 2 | 1 1 | 25 | | 0.695027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.025754 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.025754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198468
|
||
|
||
|
||
Printed all double excitations greater than 0.024706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3810 % / 1.2601 %
|
||
|
||
||T1||/||T2|| : 7.7417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.697387 |
|
||
| 3 2 | 1 1 | 25 | | -0.697387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.026091 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.026091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198352
|
||
|
||
|
||
Printed all double excitations greater than 0.025621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2816 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3289 % / 1.3894 %
|
||
|
||
||T1||/||T2|| : 7.5627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.983366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.029537 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.029548 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.032026 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.029548 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.032026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198274
|
||
|
||
|
||
Printed all double excitations greater than 0.026217
|
||
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= 0.830469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.817310 22.240142
|
||
2 0.830617 22.602231
|
||
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= 0.830617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.817310 22.240148
|
||
2 0.830617 22.602236
|
||
|
||
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 -107.765905001367202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4965 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3605 % / 1.1430 %
|
||
|
||
||T1||/||T2|| : 8.0939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.695103 |
|
||
| 3 2 | 1 1 | 25 | | 0.695103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.025441 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.025441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198491
|
||
|
||
|
||
Printed all double excitations greater than 0.024523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3748 % / 1.2417 %
|
||
|
||
||T1||/||T2|| : 7.8015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.697477 |
|
||
| 3 2 | 1 1 | 25 | | -0.697477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.025769 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.025769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198377
|
||
|
||
|
||
Printed all double excitations greater than 0.025428
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.817310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.817321 22.240427
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.779201251100204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4981 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3601 % / 1.1419 %
|
||
|
||
||T1||/||T2|| : 8.0982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.695108 |
|
||
| 3 2 | 1 1 | 25 | | 0.695108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.025423 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.025423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198492
|
||
|
||
|
||
Printed all double excitations greater than 0.024511
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.728476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6095591166 16.5869473214
|
||
2 0.6386904753 17.3796519149
|
||
3 0.7267687315 19.7763831840
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.986962808717863
|
||
@@ 5 2 -107.957831450041056
|
||
@@ 5 3 -107.869753193875965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4156 %
|
||
|
||
Double Excitation Contribution : 5.5844 %
|
||
|
||
||T1||/||T2|| : 4.1118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.739807 |
|
||
| 5 1 | 1 3 | 57 | | 0.587081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.071815 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.058575 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.067552 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.093514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.194335
|
||
|
||
Printed all double excitations greater than 0.047263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2112 %
|
||
|
||
Double Excitation Contribution : 6.7888 %
|
||
|
||
||T1||/||T2|| : 3.7054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.575193 |
|
||
| 1 5 | 2 2 | 145 | | 0.299568 |
|
||
| 5 1 | 1 3 | 57 | | 0.707410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.067141 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.053881 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.053881 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.073900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.193092
|
||
|
||
Printed all double excitations greater than 0.052111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8278 %
|
||
|
||
Double Excitation Contribution : 6.1722 %
|
||
|
||
||T1||/||T2|| : 3.8989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.911101 |
|
||
| 5 1 | 1 3 | 57 | | -0.248870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.059281 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.063203 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.059281 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.063203 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.082554 |
|
||
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.054809 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.070187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.193729
|
||
|
||
Printed all double excitations greater than 0.049688
|
||
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= 0.726769
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.609559 16.586945
|
||
2 0.638689 17.379624
|
||
3 0.726768 19.776355
|
||
|
||
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 -107.869754211445027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4156 %
|
||
|
||
Double Excitation Contribution : 5.5844 %
|
||
|
||
||T1||/||T2|| : 4.1118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.739803 |
|
||
| 5 1 | 1 3 | 57 | | 0.587086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.071815 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.058575 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.067552 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.093513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.194335
|
||
|
||
Printed all double excitations greater than 0.047263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2112 %
|
||
|
||
Double Excitation Contribution : 6.7888 %
|
||
|
||
||T1||/||T2|| : 3.7054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.575197 |
|
||
| 1 5 | 2 2 | 145 | | 0.299566 |
|
||
| 5 1 | 1 3 | 57 | | 0.707408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.067140 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.053881 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.053881 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.073901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.193092
|
||
|
||
Printed all double excitations greater than 0.052111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8278 %
|
||
|
||
Double Excitation Contribution : 6.1722 %
|
||
|
||
||T1||/||T2|| : 3.8989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.911102 |
|
||
| 5 1 | 1 3 | 57 | | -0.248867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.059281 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.063203 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.059281 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.063203 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.082554 |
|
||
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.054809 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.070187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.193729
|
||
|
||
Printed all double excitations greater than 0.049688
|
||
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= 0.638689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.609594 16.587897
|
||
2 0.638726 17.380627
|
||
|
||
Converged root to diff. -0.000037 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.957795608373132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4472 %
|
||
|
||
Double Excitation Contribution : 5.5528 %
|
||
|
||
||T1||/||T2|| : 4.1242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.739889 |
|
||
| 5 1 | 1 3 | 57 | | 0.587282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.071529 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.058361 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.067344 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.093096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.194368
|
||
|
||
Printed all double excitations greater than 0.047129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2622 %
|
||
|
||
Double Excitation Contribution : 6.7378 %
|
||
|
||
||T1||/||T2|| : 3.7204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.575372 |
|
||
| 1 5 | 2 2 | 145 | | 0.299638 |
|
||
| 5 1 | 1 3 | 57 | | 0.707602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.066754 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.053732 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.053732 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.073348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.193145
|
||
|
||
Printed all double excitations greater than 0.051915
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.609594
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.609605 16.588196
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -107.986916908068665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4576 %
|
||
|
||
Double Excitation Contribution : 5.5424 %
|
||
|
||
||T1||/||T2|| : 4.1283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.739941 |
|
||
| 5 1 | 1 3 | 57 | | 0.587317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.071428 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.058292 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.067282 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.092966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.194379
|
||
|
||
Printed all double excitations greater than 0.047084
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.686371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5687057627 15.4752710119
|
||
2 0.6349074090 17.2767094452
|
||
3 0.6852121218 18.6455703122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.027816162626337
|
||
@@ 5 2 -107.961614516310846
|
||
@@ 5 3 -107.911309803528624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2050 % / 0.8189 %
|
||
|
||
||T1||/||T2|| : 9.8319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.768366 |
|
||
| 5 1 | 1 3 | 57 | | 0.591165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.004319 |
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.014953 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004166 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.012365 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.013071 |
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004326 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008502 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | 0.006651 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.007831 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.013071 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.007831 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.011644 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008301 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | 0.006630 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | -0.010469 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.008230 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005888 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.005963 |
|
||
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.004794 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.009870 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.012733 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.005235 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.005194 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006743 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.008745 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.016714 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.009965 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.019708 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.004461 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.007172 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004903 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.005194 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.009870 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.006743 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.012733 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.005235 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.008745 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.016714 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.009965 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.019708 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.004461 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.007172 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004903 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013869 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.008563 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.006788 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.010153 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.008436 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.010864 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | -0.006528 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004228 |
|
||
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | 0.005280 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007355 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.005587 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.011944 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.012133 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013869 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.008563 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | -0.004425 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.005558 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | 0.008325 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006073 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.008056 |
|
||
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004156 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012460 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.011601 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009656 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | 0.005932 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.009693 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.013129 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005036 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.007068 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.009137 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | 0.006989 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.005563 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010304 |
|
||
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.004101 |
|
||
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | -0.006288 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004538 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005458 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005458 |
|
||
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004156 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012460 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.011601 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.013129 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005036 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.007068 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009656 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.005932 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.009693 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.009137 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.006989 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.005563 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005458 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010304 |
|
||
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.004101 |
|
||
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | -0.006288 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004538 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005458 |
|
||
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004538 |
|
||
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.004048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4253 % / 1.6115 %
|
||
|
||
||T1||/||T2|| : 6.9352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.580700 |
|
||
| 1 5 | 2 2 | 145 | | 0.365245 |
|
||
| 5 1 | 1 3 | 57 | | 0.703512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.035441 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.033139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.197953
|
||
|
||
|
||
Printed all double excitations greater than 0.028543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2162 % / 0.6136 %
|
||
|
||
||T1||/||T2|| : 10.9322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.618255 |
|
||
| 6 2 | 2 1 | 86 | | 0.315518 |
|
||
| 7 3 | 1 1 | 101 | | -0.618255 |
|
||
| 7 3 | 2 1 | 102 | | 0.315518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008963 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.010139 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007565 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.010705 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003656 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.008277 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.005269 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.004592 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (-) 14059 | 0.003650 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007756 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.012844 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.006617 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006224 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (+) 14086 | 0.004462 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.006062 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.006047 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.006985 |
|
||
| 1 2 5 2 | 5 2 2 1 | 148 83 | (-) 14088 | -0.004194 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012868 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.004366 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004592 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (-) 16731 | 0.003650 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.010705 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003656 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.008277 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.005269 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007756 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.012844 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.006617 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006224 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (+) 16758 | 0.004462 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.006062 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.006047 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.006985 |
|
||
| 6 3 2 3 | 16 3 1 1 | 100 99 | (-) 16760 | -0.004194 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.004366 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.010287 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.010139 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008055 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007565 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004427 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.012868 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008963 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.004137 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007398 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006546 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.007398 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.006546 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004678 |
|
||
| 6 2 1 1 | 2 3 2 2 | 18 18 | (-) 30346 | 0.003838 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004678 |
|
||
| 6 2 1 1 | 8 3 3 2 | 40 18 | (-) 30368 | -0.003838 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.007825 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.005687 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.005683 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004748 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004727 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.007221 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004822 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007825 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.005754 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.005683 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.006744 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005547 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005984 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.006828 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.005225 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004699 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007321 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.005589 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (+) 34423 | 0.003752 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003805 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004709 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.004117 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005441 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.007321 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.005589 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004709 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.004117 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.007398 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.006546 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007398 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006546 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004678 |
|
||
| 7 3 1 1 | 13 3 1 2 | 13 18 | (-) 43109 | -0.003838 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004678 |
|
||
| 7 3 1 1 | 10 3 2 2 | 26 18 | (-) 43122 | -0.003838 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.005687 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004748 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004727 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.007221 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.007825 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004822 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007825 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.005683 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.005754 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.005683 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.007321 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.005589 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004709 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.004117 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005441 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006744 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005547 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.005984 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.006828 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.005225 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004699 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007321 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.005589 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (+) 48087 | 0.003752 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003805 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004709 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.004117 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.010287 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008055 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004427 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.004137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199168
|
||
|
||
|
||
Printed all double excitations greater than 0.003644
|
||
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= 0.685212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568704 15.475234
|
||
2 0.634904 17.276621
|
||
3 0.685212 18.645557
|
||
|
||
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 -107.911310274916218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2050 % / 0.8189 %
|
||
|
||
||T1||/||T2|| : 9.8319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.768364 |
|
||
| 5 1 | 1 3 | 57 | | 0.591167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.004319 |
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.014953 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004166 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.012365 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.013071 |
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004326 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008502 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | 0.006651 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.007831 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.013071 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.007831 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.011644 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008301 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | 0.006630 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | -0.010469 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.008230 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005888 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.005963 |
|
||
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.004794 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.009870 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.012733 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.005235 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.005194 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006743 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.008745 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.016714 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.009965 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.019708 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.004461 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.007172 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004903 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.005194 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.009870 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.006743 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.012733 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.005235 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.008745 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.016714 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.009965 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.019708 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.004461 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.007172 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004903 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013869 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.008563 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.006788 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.010153 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.008436 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.010864 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | -0.006528 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004228 |
|
||
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | 0.005280 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007355 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.005587 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.011944 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.012133 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013869 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.008563 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | -0.004425 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.005558 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | 0.008325 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006073 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.008056 |
|
||
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004156 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012460 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.011601 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009656 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | 0.005932 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.009693 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.013129 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005036 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.007068 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.009137 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | 0.006989 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.005563 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010304 |
|
||
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.004101 |
|
||
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | -0.006288 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004538 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005458 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005458 |
|
||
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004156 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012460 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.011601 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.013129 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005036 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.007068 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009656 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.005932 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.009693 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.009137 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.006989 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.005563 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005458 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010304 |
|
||
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.004101 |
|
||
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | -0.006288 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004538 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005458 |
|
||
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004538 |
|
||
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.004048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4253 % / 1.6115 %
|
||
|
||
||T1||/||T2|| : 6.9352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.580702 |
|
||
| 1 5 | 2 2 | 145 | | 0.365244 |
|
||
| 5 1 | 1 3 | 57 | | 0.703510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.035440 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.033139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.197953
|
||
|
||
|
||
Printed all double excitations greater than 0.028543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2162 % / 0.6136 %
|
||
|
||
||T1||/||T2|| : 10.9322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.618255 |
|
||
| 6 2 | 2 1 | 86 | | 0.315518 |
|
||
| 7 3 | 1 1 | 101 | | -0.618255 |
|
||
| 7 3 | 2 1 | 102 | | 0.315518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008963 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.010139 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007565 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.010705 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003656 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.008277 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | 0.005269 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.004592 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (-) 14059 | 0.003650 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007756 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.012844 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.006617 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006224 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (+) 14086 | 0.004462 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.006062 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.006047 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.006985 |
|
||
| 1 2 5 2 | 5 2 2 1 | 148 83 | (-) 14088 | -0.004194 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012868 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.004366 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004592 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (-) 16731 | 0.003650 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.010705 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003656 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.008277 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.005269 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007756 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.012844 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.006617 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006224 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (+) 16758 | 0.004462 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.006062 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.006047 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.006985 |
|
||
| 6 3 2 3 | 16 3 1 1 | 100 99 | (-) 16760 | -0.004194 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.004366 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.010287 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.010139 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008055 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007565 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004427 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.012868 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008963 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.004137 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007398 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006546 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.007398 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.006546 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004678 |
|
||
| 6 2 1 1 | 2 3 2 2 | 18 18 | (-) 30346 | 0.003838 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004678 |
|
||
| 6 2 1 1 | 8 3 3 2 | 40 18 | (-) 30368 | -0.003838 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.007825 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.005687 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.005683 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004748 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004727 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.007221 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004822 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007825 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.005754 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.005683 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.006744 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005547 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005984 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.006828 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.005225 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004699 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007321 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.005589 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (+) 34423 | 0.003752 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003805 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004709 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.004117 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005441 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.007321 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.005589 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004709 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.004117 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.007398 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.006546 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007398 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006546 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004678 |
|
||
| 7 3 1 1 | 13 3 1 2 | 13 18 | (-) 43109 | -0.003838 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004678 |
|
||
| 7 3 1 1 | 10 3 2 2 | 26 18 | (-) 43122 | -0.003838 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.005687 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004748 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004727 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.007221 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.007825 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004822 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007825 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.005683 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.005754 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.005683 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.007321 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.005589 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004709 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.004117 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005441 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006744 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005547 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.005984 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.006828 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.005225 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004699 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007321 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.005589 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (+) 48087 | 0.003752 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003805 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004709 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.004117 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.010287 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008055 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004427 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.004137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199168
|
||
|
||
|
||
Printed all double excitations greater than 0.003644
|
||
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= 0.634904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568701 15.475131
|
||
2 0.634912 17.276841
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.961609670194704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9787 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2043 % / 0.8170 %
|
||
|
||
||T1||/||T2|| : 9.8445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.768335 |
|
||
| 5 1 | 1 3 | 57 | | 0.591240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.004315 |
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.014908 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004151 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.012357 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.013037 |
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004315 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008493 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | 0.006648 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.007824 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.013037 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.007824 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.011611 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008288 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | 0.006619 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | -0.010459 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.008226 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005889 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.005960 |
|
||
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.004795 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.009858 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.012725 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.005235 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.005190 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006739 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.008729 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.016686 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.009955 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.019688 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.004459 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.007170 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004903 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.005190 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.009858 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.006739 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.012725 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.005235 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.008729 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.016686 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.009955 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.019688 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.004459 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.007170 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004903 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013840 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.008557 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.006768 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.010136 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.008428 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.010857 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | -0.006527 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004221 |
|
||
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | 0.005275 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007351 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.005586 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.011915 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.012123 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013840 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.008557 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | -0.004412 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.005549 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | 0.008313 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006063 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.008047 |
|
||
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004154 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012442 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.011591 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009643 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | 0.005929 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.009686 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.013091 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005029 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.007061 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.009120 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | 0.006981 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.005552 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010280 |
|
||
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.004093 |
|
||
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | -0.006282 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004530 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005449 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005449 |
|
||
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004154 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012442 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.011591 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.013091 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005029 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.007061 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009643 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.005929 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.009686 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.009120 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.006981 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.005552 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005449 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010280 |
|
||
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.004093 |
|
||
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | -0.006282 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004530 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005449 |
|
||
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004530 |
|
||
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198976
|
||
|
||
|
||
Printed all double excitations greater than 0.004042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9716 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4234 % / 1.6050 %
|
||
|
||
||T1||/||T2|| : 6.9498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.580812 |
|
||
| 1 5 | 2 2 | 145 | | 0.365211 |
|
||
| 5 1 | 1 3 | 57 | | 0.703500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.035302 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.033023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.197961
|
||
|
||
|
||
Printed all double excitations greater than 0.028485
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.568701
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568700 15.475123
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.027821597555473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2035 % / 0.8141 %
|
||
|
||
||T1||/||T2|| : 9.8626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.768343 |
|
||
| 5 1 | 1 3 | 57 | | 0.591277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.004310 |
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.014833 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004131 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.012343 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.012988 |
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004306 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008485 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | 0.006646 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.007813 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.012988 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.007813 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.011560 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008268 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | 0.006602 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | -0.010444 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.008220 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005889 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.005956 |
|
||
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.004794 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.009837 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.012709 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.005234 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.005186 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006736 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.008707 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.016646 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.009943 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.019660 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.004458 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.007168 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004902 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.005186 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.009837 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.006736 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.012709 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.005234 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.008707 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.016646 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.009943 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.019660 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.004458 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.007168 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004902 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013802 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.008550 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.006737 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.010113 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.008417 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.010849 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | -0.006526 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004207 |
|
||
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | 0.005267 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007348 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.005585 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.011867 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.012111 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013802 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.008550 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | -0.004392 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.005533 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | 0.008301 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006053 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.008041 |
|
||
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004151 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012412 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.011573 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009622 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | 0.005922 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.009674 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.013036 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005019 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.007050 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.009094 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | 0.006970 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.005536 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010246 |
|
||
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.004085 |
|
||
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | -0.006275 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004521 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005440 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005440 |
|
||
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004151 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012412 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.011573 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.013036 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005019 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.007050 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009622 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.005922 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.009674 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.009094 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.006970 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.005536 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005440 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010246 |
|
||
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.004085 |
|
||
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | -0.006275 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004521 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005440 |
|
||
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004521 |
|
||
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198980
|
||
|
||
|
||
Printed all double excitations greater than 0.004035
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.846490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5713032874 15.5459532547
|
||
2 0.6347410265 17.2721819460
|
||
3 0.8408477154 22.8806302456
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.025218637919082
|
||
@@ 6 2 -107.961780898847451
|
||
@@ 6 3 -107.755674209960631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0776 %
|
||
|
||
Double Excitation Contribution : 5.9224 %
|
||
|
||
||T1||/||T2|| : 3.9856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.221927 |
|
||
| 6 1 | 1 3 | 33 | | 0.902253 |
|
||
| 6 1 | 2 3 | 34 | | -0.265269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.052905 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.057969 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.067923 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.080729 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.059286 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.053410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.193987
|
||
|
||
Printed all double excitations greater than 0.048672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4367 %
|
||
|
||
Double Excitation Contribution : 5.5633 %
|
||
|
||
||T1||/||T2|| : 4.1201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.938842 |
|
||
| 6 1 | 1 3 | 33 | | -0.198813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.062041 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.057968 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.056834 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.062849 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058960 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.056498 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.074655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.194357
|
||
|
||
Printed all double excitations greater than 0.047173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4854 %
|
||
|
||
Double Excitation Contribution : 5.5146 %
|
||
|
||
||T1||/||T2|| : 4.1393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.960979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049050 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.047490 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060974 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.053315 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.078842 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.051571 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.069538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.194407
|
||
|
||
Printed all double excitations greater than 0.046966
|
||
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= 0.840848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.571302 15.545905
|
||
2 0.634738 17.272111
|
||
3 0.840854 22.880813
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.755667509031909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0776 %
|
||
|
||
Double Excitation Contribution : 5.9224 %
|
||
|
||
||T1||/||T2|| : 3.9856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.221931 |
|
||
| 6 1 | 1 3 | 33 | | 0.902252 |
|
||
| 6 1 | 2 3 | 34 | | -0.265269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.052905 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.057969 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.067924 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.080728 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.059287 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.053410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.193987
|
||
|
||
Printed all double excitations greater than 0.048672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4367 %
|
||
|
||
Double Excitation Contribution : 5.5633 %
|
||
|
||
||T1||/||T2|| : 4.1201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.938842 |
|
||
| 6 1 | 1 3 | 33 | | -0.198811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.062041 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.057968 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.056834 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.062849 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058960 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.056498 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.074655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.194357
|
||
|
||
Printed all double excitations greater than 0.047173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4879 %
|
||
|
||
Double Excitation Contribution : 5.5121 %
|
||
|
||
||T1||/||T2|| : 4.1403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.960992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049040 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.047476 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060954 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.053296 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.078813 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.051561 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.069510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.194410
|
||
|
||
Printed all double excitations greater than 0.046956
|
||
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= 0.634738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.571354 15.547323
|
||
2 0.634762 17.272763
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.961759562881852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1520 %
|
||
|
||
Double Excitation Contribution : 5.8480 %
|
||
|
||
||T1||/||T2|| : 4.0124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.222325 |
|
||
| 6 1 | 1 3 | 33 | | 0.902574 |
|
||
| 6 1 | 2 3 | 34 | | -0.265230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.052393 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.057644 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.067567 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.080022 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.058737 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.052596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.194064
|
||
|
||
Printed all double excitations greater than 0.048365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5224 %
|
||
|
||
Double Excitation Contribution : 5.4776 %
|
||
|
||
||T1||/||T2|| : 4.1540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.939260 |
|
||
| 6 1 | 1 3 | 33 | | -0.198984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.061663 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.057328 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.056243 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.062447 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058253 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.055847 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.073578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.194445
|
||
|
||
Printed all double excitations greater than 0.046809
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.571354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.571370 15.547779
|
||
|
||
Converged root to diff. -0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.025151531545632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1716 %
|
||
|
||
Double Excitation Contribution : 5.8284 %
|
||
|
||
||T1||/||T2|| : 4.0196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.222370 |
|
||
| 6 1 | 1 3 | 33 | | 0.902675 |
|
||
| 6 1 | 2 3 | 34 | | -0.265215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.052261 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.057558 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.067476 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.079843 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.058588 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.052385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.194084
|
||
|
||
Printed all double excitations greater than 0.048284
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.838867
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5248400968 14.2816255228
|
||
2 0.6285010524 17.1023836129
|
||
3 0.8339231432 22.6922030518
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.071681828553579
|
||
@@ 6 2 -107.968020872965056
|
||
@@ 6 3 -107.762598782127711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2586 % / 1.0265 %
|
||
|
||
||T1||/||T2|| : 8.7644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.912482 |
|
||
| 6 1 | 2 3 | 34 | | -0.366892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.028455 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030627 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.024887 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023630 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.024929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198711
|
||
|
||
|
||
Printed all double excitations greater than 0.022672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2689 % / 1.3634 %
|
||
|
||
||T1||/||T2|| : 7.7629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.976484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.031960 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.029457 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.029631 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.032196 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.025727 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.044162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198361
|
||
|
||
|
||
Printed all double excitations greater than 0.025552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4387 % / 1.3172 %
|
||
|
||
||T1||/||T2|| : 7.4801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.951808 |
|
||
| 6 1 | 2 3 | 34 | | -0.206895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.031933 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030394 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.030058 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | 0.029383 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.035275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198236
|
||
|
||
|
||
Printed all double excitations greater than 0.026502
|
||
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= 0.833923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524834 14.281458
|
||
2 0.628491 17.102100
|
||
3 0.833914 22.691951
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.762608056149190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2586 % / 1.0265 %
|
||
|
||
||T1||/||T2|| : 8.7644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.912482 |
|
||
| 6 1 | 2 3 | 34 | | -0.366891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.028455 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030627 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.024887 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023630 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.024929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198711
|
||
|
||
|
||
Printed all double excitations greater than 0.022673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2689 % / 1.3634 %
|
||
|
||
||T1||/||T2|| : 7.7629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.976483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.031960 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.029457 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.029631 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.032196 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.025727 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.044162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198361
|
||
|
||
|
||
Printed all double excitations greater than 0.025552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4387 % / 1.3172 %
|
||
|
||
||T1||/||T2|| : 7.4801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.951808 |
|
||
| 6 1 | 2 3 | 34 | | -0.206899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.031933 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030394 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.030058 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | 0.029383 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.035275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198236
|
||
|
||
|
||
Printed all double excitations greater than 0.026502
|
||
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= 0.628491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524890 14.282979
|
||
2 0.628491 17.102108
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.968030988407861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2558 % / 1.0147 %
|
||
|
||
||T1||/||T2|| : 8.8154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.912611 |
|
||
| 6 1 | 2 3 | 34 | | -0.366685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.028207 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030470 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.024770 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023404 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.024566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198725
|
||
|
||
|
||
Printed all double excitations greater than 0.022543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3921 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2650 % / 1.3429 %
|
||
|
||
||T1||/||T2|| : 7.8226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.976560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.031771 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.029141 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.029330 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.031996 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.025404 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.043575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198386
|
||
|
||
|
||
Printed all double excitations greater than 0.025360
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.524890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524916 14.283685
|
||
|
||
Converged root to diff. -0.000026 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.071606138562302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2545 % / 1.0096 %
|
||
|
||
||T1||/||T2|| : 8.8378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.912675 |
|
||
| 6 1 | 2 3 | 34 | | -0.366609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.028101 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.030401 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.024718 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023310 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.024411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198732
|
||
|
||
|
||
Printed all double excitations greater than 0.022486
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.846490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5713032874 15.5459532547
|
||
2 0.6347410265 17.2721819460
|
||
3 0.8408477154 22.8806302456
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.025218637919053
|
||
@@ 7 2 -107.961780898847437
|
||
@@ 7 3 -107.755674209960404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0776 %
|
||
|
||
Double Excitation Contribution : 5.9224 %
|
||
|
||
||T1||/||T2|| : 3.9856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.221927 |
|
||
| 7 1 | 1 3 | 33 | | 0.902253 |
|
||
| 7 1 | 2 3 | 34 | | -0.265269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.080729 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.067923 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.057969 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.052905 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.059286 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.053410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.193987
|
||
|
||
Printed all double excitations greater than 0.048672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4367 %
|
||
|
||
Double Excitation Contribution : 5.5633 %
|
||
|
||
||T1||/||T2|| : 4.1201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.938842 |
|
||
| 7 1 | 1 3 | 33 | | -0.198813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.062849 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.056834 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.057968 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.062041 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058960 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.056498 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.074655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.194357
|
||
|
||
Printed all double excitations greater than 0.047173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4854 %
|
||
|
||
Double Excitation Contribution : 5.5146 %
|
||
|
||
||T1||/||T2|| : 4.1393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.960979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049050 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.047490 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.078842 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.051571 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.069538 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.053315 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.194407
|
||
|
||
Printed all double excitations greater than 0.046966
|
||
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= 0.840848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.571302 15.545905
|
||
2 0.634738 17.272111
|
||
3 0.840854 22.880813
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.755667509031611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0776 %
|
||
|
||
Double Excitation Contribution : 5.9224 %
|
||
|
||
||T1||/||T2|| : 3.9856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.221931 |
|
||
| 7 1 | 1 3 | 33 | | 0.902252 |
|
||
| 7 1 | 2 3 | 34 | | -0.265269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.080728 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.067924 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.057969 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.052905 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.059287 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.053410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.193987
|
||
|
||
Printed all double excitations greater than 0.048672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4367 %
|
||
|
||
Double Excitation Contribution : 5.5633 %
|
||
|
||
||T1||/||T2|| : 4.1201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.938842 |
|
||
| 7 1 | 1 3 | 33 | | -0.198811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.062849 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.056834 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.057968 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.062041 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058960 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.056498 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.074655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.194357
|
||
|
||
Printed all double excitations greater than 0.047173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4879 %
|
||
|
||
Double Excitation Contribution : 5.5121 %
|
||
|
||
||T1||/||T2|| : 4.1403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.960992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049040 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.047476 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.078813 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.051561 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.069510 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.053296 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.194410
|
||
|
||
Printed all double excitations greater than 0.046956
|
||
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= 0.634738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.571354 15.547323
|
||
2 0.634762 17.272763
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.961759562881838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1520 %
|
||
|
||
Double Excitation Contribution : 5.8480 %
|
||
|
||
||T1||/||T2|| : 4.0124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.222325 |
|
||
| 7 1 | 1 3 | 33 | | 0.902574 |
|
||
| 7 1 | 2 3 | 34 | | -0.265230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.080022 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.067567 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.057644 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.052393 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.058737 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.052596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.194064
|
||
|
||
Printed all double excitations greater than 0.048365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5224 %
|
||
|
||
Double Excitation Contribution : 5.4776 %
|
||
|
||
||T1||/||T2|| : 4.1540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.939260 |
|
||
| 7 1 | 1 3 | 33 | | -0.198984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.062447 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.056243 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.057328 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.061663 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058253 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.055847 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.073578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.194445
|
||
|
||
Printed all double excitations greater than 0.046809
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.571354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.571370 15.547779
|
||
|
||
Converged root to diff. -0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.025151531545617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1716 %
|
||
|
||
Double Excitation Contribution : 5.8284 %
|
||
|
||
||T1||/||T2|| : 4.0196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.222370 |
|
||
| 7 1 | 1 3 | 33 | | 0.902675 |
|
||
| 7 1 | 2 3 | 34 | | -0.265215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.079843 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.067476 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.057558 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.052261 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.058588 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.052385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.194084
|
||
|
||
Printed all double excitations greater than 0.048284
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.838867
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5248400968 14.2816255228
|
||
2 0.6285010524 17.1023836129
|
||
3 0.8339231432 22.6922030518
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.071681828553579
|
||
@@ 7 2 -107.968020872965027
|
||
@@ 7 3 -107.762598782127682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2586 % / 1.0265 %
|
||
|
||
||T1||/||T2|| : 8.7644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.912482 |
|
||
| 7 1 | 2 3 | 34 | | -0.366892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.024887 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030627 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.028455 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023630 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.024929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198711
|
||
|
||
|
||
Printed all double excitations greater than 0.022672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2689 % / 1.3634 %
|
||
|
||
||T1||/||T2|| : 7.7629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.976484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.032196 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.029631 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.029457 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.031960 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.025727 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.044162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198361
|
||
|
||
|
||
Printed all double excitations greater than 0.025552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4387 % / 1.3172 %
|
||
|
||
||T1||/||T2|| : 7.4801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.951808 |
|
||
| 7 1 | 2 3 | 34 | | -0.206895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.031933 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.030058 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | 0.029383 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.035275 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198236
|
||
|
||
|
||
Printed all double excitations greater than 0.026502
|
||
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= 0.833923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524834 14.281458
|
||
2 0.628491 17.102100
|
||
3 0.833914 22.691951
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.762608056149332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2586 % / 1.0265 %
|
||
|
||
||T1||/||T2|| : 8.7644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.912482 |
|
||
| 7 1 | 2 3 | 34 | | -0.366891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.024887 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030627 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.028455 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023630 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.024929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198711
|
||
|
||
|
||
Printed all double excitations greater than 0.022673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2689 % / 1.3634 %
|
||
|
||
||T1||/||T2|| : 7.7629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.976483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.032196 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.029631 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.029457 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.031960 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.025727 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.044162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198361
|
||
|
||
|
||
Printed all double excitations greater than 0.025552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4387 % / 1.3172 %
|
||
|
||
||T1||/||T2|| : 7.4801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.951808 |
|
||
| 7 1 | 2 3 | 34 | | -0.206899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.031933 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.030058 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | 0.029383 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.035275 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198236
|
||
|
||
|
||
Printed all double excitations greater than 0.026502
|
||
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= 0.628491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524890 14.282979
|
||
2 0.628491 17.102108
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.968030988407833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2558 % / 1.0147 %
|
||
|
||
||T1||/||T2|| : 8.8154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.912611 |
|
||
| 7 1 | 2 3 | 34 | | -0.366685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.024770 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030470 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.028207 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023404 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.024566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198725
|
||
|
||
|
||
Printed all double excitations greater than 0.022543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3921 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2650 % / 1.3429 %
|
||
|
||
||T1||/||T2|| : 7.8226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.976560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.031996 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.029330 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.029141 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.031771 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.025404 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.043575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198386
|
||
|
||
|
||
Printed all double excitations greater than 0.025360
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.524890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524916 14.283685
|
||
|
||
Converged root to diff. -0.000026 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.071606138562302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2545 % / 1.0096 %
|
||
|
||
||T1||/||T2|| : 8.8378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.912675 |
|
||
| 7 1 | 2 3 | 34 | | -0.366609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.024718 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.030401 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.028101 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023310 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.024411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198732
|
||
|
||
|
||
Printed all double excitations greater than 0.022486
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.000582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7450113279 20.2727894855
|
||
2 0.7482417093 20.3606926339
|
||
3 0.9992410995 27.1907334759
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.851510597404797
|
||
@@ 8 2 -107.848280216044401
|
||
@@ 8 3 -107.597280825885974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7753 %
|
||
|
||
Double Excitation Contribution : 3.2247 %
|
||
|
||
||T1||/||T2|| : 5.4782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.643998 |
|
||
| 6 3 | 2 1 | 42 | | 0.258141 |
|
||
| 7 2 | 1 1 | 25 | | 0.643998 |
|
||
| 7 2 | 2 1 | 26 | | -0.258141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009855 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008153 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008526 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.012106 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008386 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011212 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008386 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009476 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008153 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008526 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.012106 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.011212 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008386 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008386 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009476 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009855 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.015096 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.013646 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.015096 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.013646 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008101 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008101 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.015186 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.014889 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009401 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.015971 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016446 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016446 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010226 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010226 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.015241 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010720 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.015241 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010720 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.009354 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007411 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009354 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007411 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008641 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.007481 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.015096 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.013646 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.015096 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.013646 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008101 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008101 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016446 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.015186 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010226 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014889 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009401 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.015971 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016446 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010226 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.015241 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010720 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.009354 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007411 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.015241 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010720 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009354 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007411 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008641 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | -0.007481 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008153 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.007805 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008526 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.024233 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.012586 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.013691 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008386 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.025979 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.018995 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.012106 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.014114 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016516 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.009568 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007397 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.024926 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008346 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.019991 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.009476 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011999 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009210 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.030906 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.018043 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014081 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008386 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010310 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008153 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007805 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008526 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.030906 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.018043 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014081 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008386 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010310 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.025979 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.018995 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.012106 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.014114 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.016516 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.009568 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007397 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024926 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008346 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.019991 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.009476 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.024233 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.012586 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.013691 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008386 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.011999 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.196749
|
||
|
||
Printed all double excitations greater than 0.007183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4880 %
|
||
|
||
Double Excitation Contribution : 4.5120 %
|
||
|
||
||T1||/||T2|| : 4.6003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.646490 |
|
||
| 6 3 | 2 1 | 42 | | -0.239904 |
|
||
| 7 2 | 1 1 | 25 | | 0.646490 |
|
||
| 7 2 | 2 1 | 26 | | -0.239904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.058784 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.058784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195436
|
||
|
||
Printed all double excitations greater than 0.042483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7373 %
|
||
|
||
Double Excitation Contribution : 6.2627 %
|
||
|
||
||T1||/||T2|| : 3.8688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.963121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.061746 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.056592 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.056592 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.061746 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.057264 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.064032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.193636
|
||
|
||
Printed all double excitations greater than 0.050051
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.999241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.745012 20.272799
|
||
2 0.748243 20.360722
|
||
3 0.999241 27.190736
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.597280715080714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7753 %
|
||
|
||
Double Excitation Contribution : 3.2247 %
|
||
|
||
||T1||/||T2|| : 5.4782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.643998 |
|
||
| 6 3 | 2 1 | 42 | | 0.258141 |
|
||
| 7 2 | 1 1 | 25 | | 0.643998 |
|
||
| 7 2 | 2 1 | 26 | | -0.258141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009855 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008153 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008526 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.012106 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008386 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011212 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008386 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009476 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008153 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008526 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.012106 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.011212 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008386 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008386 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009476 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009855 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.015096 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.013646 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.015096 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.013646 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008101 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008101 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.015186 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.014889 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009401 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.015971 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016446 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016446 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010226 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010226 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.015241 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010720 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.015241 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010720 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.009354 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007411 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009354 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007411 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008641 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.007481 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.015096 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.013646 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.015096 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.013646 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008101 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008101 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016446 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.015186 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010226 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014889 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009401 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.015971 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016446 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010226 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.015241 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010720 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.009354 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007411 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.015241 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010720 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009354 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007411 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008641 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | -0.007481 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008153 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.007805 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008526 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.024233 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.012586 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.013691 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008386 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.025979 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.018995 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.012106 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.014114 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016516 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.009568 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007397 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.024926 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008346 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.019991 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.009476 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011999 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009210 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.030906 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.018043 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014081 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008386 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010310 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008153 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007805 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008526 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.030906 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.018043 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014081 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008386 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010310 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.025979 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.018995 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.012106 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.014114 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.016516 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.009568 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007397 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024926 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008346 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.019991 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.009476 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.024233 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.012586 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.013691 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008386 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.011999 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.196749
|
||
|
||
Printed all double excitations greater than 0.007183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4880 %
|
||
|
||
Double Excitation Contribution : 4.5120 %
|
||
|
||
||T1||/||T2|| : 4.6003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.646490 |
|
||
| 6 3 | 2 1 | 42 | | -0.239904 |
|
||
| 7 2 | 1 1 | 25 | | 0.646490 |
|
||
| 7 2 | 2 1 | 26 | | -0.239904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.058784 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.058784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195436
|
||
|
||
Printed all double excitations greater than 0.042483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7373 %
|
||
|
||
Double Excitation Contribution : 6.2627 %
|
||
|
||
||T1||/||T2|| : 3.8688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.963121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.061746 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.056592 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.056592 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.061746 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.057264 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.064032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.193636
|
||
|
||
Printed all double excitations greater than 0.050051
|
||
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= 0.748243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.745208 20.278153
|
||
2 0.748559 20.369326
|
||
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= 0.748559
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.745208 20.278150
|
||
2 0.748559 20.369319
|
||
|
||
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 -107.847963188522471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8156 %
|
||
|
||
Double Excitation Contribution : 3.1844 %
|
||
|
||
||T1||/||T2|| : 5.5139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.644161 |
|
||
| 6 3 | 2 1 | 42 | | 0.258121 |
|
||
| 7 2 | 1 1 | 25 | | 0.644161 |
|
||
| 7 2 | 2 1 | 26 | | -0.258121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009822 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008121 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008515 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.012020 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008378 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011157 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008378 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009436 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008121 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008515 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.012020 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.011157 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008378 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008378 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009436 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009822 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.015032 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.013634 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.015032 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.013634 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008086 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008086 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.015029 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.014702 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009330 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.015911 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016333 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016333 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010184 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010184 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.015165 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010687 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.015165 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010687 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.009340 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007403 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009340 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007403 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008595 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.007475 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.015032 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.013634 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.015032 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.013634 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008086 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008086 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016333 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.015029 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010184 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014702 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009330 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.015911 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016333 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010184 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.015165 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010687 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.009340 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007403 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.015165 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010687 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009340 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007403 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008595 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | -0.007475 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008121 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.007774 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008515 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.023830 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.012526 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.013613 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008378 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.025465 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.018655 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.012020 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.014008 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016429 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.009545 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007391 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.024455 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008257 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.019856 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.009436 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011982 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009134 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.030468 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017957 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014014 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008378 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010311 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008121 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007774 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008515 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.030468 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017957 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014014 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008378 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010311 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.025465 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.018655 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.012020 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.014008 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.016429 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.009545 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007391 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024455 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008257 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.019856 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.009436 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.023830 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.012526 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.013613 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008378 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.011982 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.196790
|
||
|
||
Printed all double excitations greater than 0.007138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5657 %
|
||
|
||
Double Excitation Contribution : 4.4343 %
|
||
|
||
||T1||/||T2|| : 4.6424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.646799 |
|
||
| 6 3 | 2 1 | 42 | | -0.239886 |
|
||
| 7 2 | 1 1 | 25 | | 0.646799 |
|
||
| 7 2 | 2 1 | 26 | | -0.239886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.057717 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.057717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195515
|
||
|
||
Printed all double excitations greater than 0.042115
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.745208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.745209 20.278179
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.851312533929217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8156 %
|
||
|
||
Double Excitation Contribution : 3.1844 %
|
||
|
||
||T1||/||T2|| : 5.5139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.644161 |
|
||
| 6 3 | 2 1 | 42 | | 0.258121 |
|
||
| 7 2 | 1 1 | 25 | | 0.644161 |
|
||
| 7 2 | 2 1 | 26 | | -0.258121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009822 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008121 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008515 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.012020 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008378 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011157 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008378 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009436 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008121 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008515 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.012020 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.011157 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008378 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008378 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009436 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009822 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.015032 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.013634 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.015032 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.013634 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008086 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008086 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.015029 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.014702 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009330 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.015911 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016333 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016333 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010184 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010184 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.015165 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010687 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.015165 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010687 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.009340 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007403 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009340 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007403 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008595 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.007475 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.015032 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.013634 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.015032 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.013634 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008086 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008086 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016333 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.015029 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010184 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014702 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009330 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.015911 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016333 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010184 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.015165 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010687 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.009340 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007403 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.015165 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010687 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009340 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007403 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008595 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | -0.007475 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008121 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.007774 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008515 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.023830 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.012526 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.013613 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008378 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.025465 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.018655 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.012020 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.014008 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016429 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.009545 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007391 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.024455 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008257 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.019856 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.009436 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011982 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009134 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.030468 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017957 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014014 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008378 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010311 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008121 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007774 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008515 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.030468 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017957 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014014 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008378 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010311 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.025465 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.018655 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.012020 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.014008 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.016429 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.009545 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007391 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024455 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008257 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.019856 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.009436 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.023830 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.012526 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.013613 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008378 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.011982 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.196790
|
||
|
||
Printed all double excitations greater than 0.007138
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.987154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7161894248 19.4885056057
|
||
2 0.7405515411 20.1514325120
|
||
3 0.9840666221 26.7778149409
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.880332500537207
|
||
@@ 8 2 -107.855970384255855
|
||
@@ 8 3 -107.612455303296954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1957 % / 0.6806 %
|
||
|
||
||T1||/||T2|| : 10.6352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.634559 |
|
||
| 6 3 | 2 1 | 42 | | -0.291537 |
|
||
| 7 2 | 1 1 | 25 | | 0.634559 |
|
||
| 7 2 | 2 1 | 26 | | -0.291537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004041 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008834 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007639 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004041 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007457 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006825 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004898 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005638 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004333 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.007433 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005617 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004805 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007809 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007632 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004820 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.008018 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004397 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004669 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.007440 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005154 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004332 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003963 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003770 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007141 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005027 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004550 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003962 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004898 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005638 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007457 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006825 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004333 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007632 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.007433 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004820 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005617 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004805 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007809 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007141 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005027 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004550 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.008018 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.004397 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004669 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.007440 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.005154 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004332 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003963 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003770 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003962 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004189 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004786 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.003810 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004232 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011517 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006116 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006517 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004253 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.010096 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.011866 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005857 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008990 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006040 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.004391 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.006783 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006560 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007721 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.004617 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011545 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003940 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.009430 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004867 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.005796 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004475 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014740 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007692 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007127 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004489 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004189 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004786 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.003810 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004232 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014740 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007692 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007127 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004489 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.010096 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.011866 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005857 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008990 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006040 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.004391 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.006783 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006560 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007721 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004617 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011545 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003940 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.009430 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004867 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008834 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011517 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006116 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007639 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006517 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004253 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005796 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199122
|
||
|
||
|
||
Printed all double excitations greater than 0.003745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2412 % / 1.1596 %
|
||
|
||
||T1||/||T2|| : 8.3899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.648556 |
|
||
| 6 3 | 2 1 | 42 | | -0.263983 |
|
||
| 7 2 | 1 1 | 25 | | -0.648556 |
|
||
| 7 2 | 2 1 | 26 | | 0.263983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.030515 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.030515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198594
|
||
|
||
|
||
Printed all double excitations greater than 0.023671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2409 % / 2.7578 %
|
||
|
||
||T1||/||T2|| : 5.6875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.974406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.065149 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.037957 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.065149 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.037957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.196978
|
||
|
||
|
||
Printed all double excitations greater than 0.034634
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.984067
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716188 19.488455
|
||
2 0.740551 20.151407
|
||
3 0.984063 26.777718
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.612458863025410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1957 % / 0.6806 %
|
||
|
||
||T1||/||T2|| : 10.6352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.634559 |
|
||
| 6 3 | 2 1 | 42 | | -0.291537 |
|
||
| 7 2 | 1 1 | 25 | | 0.634559 |
|
||
| 7 2 | 2 1 | 26 | | -0.291537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004041 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008834 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007639 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004041 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007457 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006825 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004898 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005638 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004333 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.007434 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005617 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004805 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007809 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007632 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004820 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.008018 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004397 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004669 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.007440 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005154 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004332 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003963 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003770 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007141 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005027 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004550 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003962 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004898 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005638 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007457 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006825 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004333 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007632 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.007434 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004820 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005617 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004805 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007809 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007141 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005027 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004550 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.008018 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.004397 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004669 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.007440 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.005154 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004332 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003963 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003770 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003962 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004189 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004786 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.003810 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004232 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011517 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006116 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006517 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004253 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.010096 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.011866 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005857 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008990 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006040 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.004391 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.006783 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006560 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007721 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.004617 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011545 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003940 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.009430 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004867 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.005796 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004475 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014740 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007692 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007127 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004489 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004189 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004786 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.003810 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004232 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014740 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007692 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007127 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004489 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.010096 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.011866 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005857 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008990 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006040 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.004391 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.006783 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006560 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007721 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004617 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011545 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003940 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.009430 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004867 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008834 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011517 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006116 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007639 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006517 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004253 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005796 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199122
|
||
|
||
|
||
Printed all double excitations greater than 0.003745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2412 % / 1.1596 %
|
||
|
||
||T1||/||T2|| : 8.3899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.648556 |
|
||
| 6 3 | 2 1 | 42 | | -0.263983 |
|
||
| 7 2 | 1 1 | 25 | | -0.648556 |
|
||
| 7 2 | 2 1 | 26 | | 0.263983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.030515 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.030515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198594
|
||
|
||
|
||
Printed all double excitations greater than 0.023671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2409 % / 2.7578 %
|
||
|
||
||T1||/||T2|| : 5.6875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.974406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.065149 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.037957 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.065149 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.037957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.196978
|
||
|
||
|
||
Printed all double excitations greater than 0.034634
|
||
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= 0.740551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716309 19.491760
|
||
2 0.740880 20.160371
|
||
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= 0.740880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716309 19.491764
|
||
2 0.740880 20.160372
|
||
|
||
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 -107.855641851670612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1924 % / 0.6723 %
|
||
|
||
||T1||/||T2|| : 10.7074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.634614 |
|
||
| 6 3 | 2 1 | 42 | | -0.291485 |
|
||
| 7 2 | 1 1 | 25 | | 0.634614 |
|
||
| 7 2 | 2 1 | 26 | | -0.291485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004028 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008681 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007601 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004028 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007425 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006817 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004874 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005631 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004322 |
|
||
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | 0.003735 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.007361 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005545 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004772 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007780 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007575 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004797 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.007844 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004347 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004635 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.007387 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005122 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004316 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003959 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003760 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007103 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005008 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004541 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | -0.003733 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003941 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004874 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005631 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007425 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006817 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004322 |
|
||
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | 0.003735 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007575 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.007361 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004797 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005545 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004772 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007780 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007103 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005008 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004541 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | -0.003733 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.007844 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.004347 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004635 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.007387 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.005122 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004316 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003959 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003760 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003941 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004173 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004768 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.003797 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004227 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011337 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006086 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006485 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004248 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.009867 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.011649 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005736 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008834 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005995 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.004356 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.006736 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006522 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007684 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.004607 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011338 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003897 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.009371 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004843 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.005789 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004438 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014542 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007656 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007096 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004490 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004173 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004768 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.003797 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004227 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014542 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007656 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007096 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004490 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.009867 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.011649 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005736 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008834 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005995 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.004356 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.006736 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006522 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007684 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004607 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011338 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003897 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.009371 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004843 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008681 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011337 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006086 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007601 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006485 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004248 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005789 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199133
|
||
|
||
|
||
Printed all double excitations greater than 0.003720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2369 % / 1.1389 %
|
||
|
||
||T1||/||T2|| : 8.4666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.648679 |
|
||
| 6 3 | 2 1 | 42 | | -0.263918 |
|
||
| 7 2 | 1 1 | 25 | | -0.648679 |
|
||
| 7 2 | 2 1 | 26 | | 0.263918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.029953 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.029953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198619
|
||
|
||
|
||
Printed all double excitations greater than 0.023459
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.716309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716323 19.492144
|
||
|
||
Converged root to diff. -0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.880198805534803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1362 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1921 % / 0.6717 %
|
||
|
||
||T1||/||T2|| : 10.7132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.634620 |
|
||
| 6 3 | 2 1 | 42 | | -0.291477 |
|
||
| 7 2 | 1 1 | 25 | | 0.634620 |
|
||
| 7 2 | 2 1 | 26 | | -0.291477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004027 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008669 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007594 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004027 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007421 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006816 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004871 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005631 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004321 |
|
||
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | 0.003735 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.007358 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005541 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004770 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007777 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007572 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004796 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.007836 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004346 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004635 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.007381 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005121 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004315 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003958 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003759 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007099 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005008 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004540 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | -0.003732 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003940 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004871 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005631 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007421 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006816 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004321 |
|
||
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | 0.003735 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007572 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.007358 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004796 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005541 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004770 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007777 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007099 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005008 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004540 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | -0.003732 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.007836 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.004346 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004635 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.007381 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.005121 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004315 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003958 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003759 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003940 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004172 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004764 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.003793 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004226 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011322 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006082 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006480 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004247 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.009855 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.011635 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005729 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008825 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005993 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.004352 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.006731 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006518 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007680 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.004605 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011326 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003893 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.009366 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004842 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.005787 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004432 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014526 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007652 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007092 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004490 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004172 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004764 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.003793 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004226 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014526 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007652 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007092 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004490 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.009855 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.011635 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005729 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008825 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005993 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.004352 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.006731 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006518 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007680 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.004605 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011326 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003893 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.009366 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004842 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008669 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011322 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006082 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007594 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006480 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004247 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005787 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199134
|
||
|
||
|
||
Printed all double excitations greater than 0.003718
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.1504570805
|
||
Total MP2 energy: -108.5734655597
|
||
Total CC2 energy: -108.5751379186
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6374006 | 17.34455 | 139893.258 | 95.77 |
|
||
| ^1Ag | 2 | 0.6465533 | 17.59361 | 141902.049 | 96.55 |
|
||
| ^1Ag | 3 | 0.7277012 | 19.80176 | 159711.949 | 95.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5712539 | 15.54461 | 125375.731 | 99.27 |
|
||
| ^3Ag | 2 | 0.6323152 | 17.20617 | 138777.144 | 98.51 |
|
||
| ^3Ag | 3 | 0.7164042 | 19.49435 | 157232.547 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6087519 | 16.56498 | 133605.591 | 96.35 |
|
||
| ^1B3u | 2 | 0.6355810 | 17.29504 | 139493.914 | 95.99 |
|
||
| ^1B3u | 3 | 0.8172272 | 22.23788 | 179360.645 | 96.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5251695 | 14.29059 | 115261.371 | 99.19 |
|
||
| ^3B3u | 2 | 0.6256902 | 17.02590 | 137323.122 | 98.76 |
|
||
| ^3B3u | 3 | 0.8073424 | 21.96890 | 177191.167 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6087519 | 16.56498 | 133605.591 | 96.35 |
|
||
| ^1B2u | 2 | 0.6355810 | 17.29504 | 139493.914 | 95.99 |
|
||
| ^1B2u | 3 | 0.8172272 | 22.23788 | 179360.645 | 96.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5251695 | 14.29059 | 115261.371 | 99.19 |
|
||
| ^3B2u | 2 | 0.6256902 | 17.02590 | 137323.122 | 98.76 |
|
||
| ^3B2u | 3 | 0.8073424 | 21.96890 | 177191.167 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8336114 | 22.68372 | 182956.545 | 96.84 |
|
||
| ^1B1g | 2 | 0.8380630 | 22.80485 | 183933.569 | 96.90 |
|
||
| ^1B1g | 3 | 1.0092086 | 27.46196 | 221495.691 | 96.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8253324 | 22.45844 | 181139.530 | 99.00 |
|
||
| ^3B1g | 2 | 0.8390919 | 22.83285 | 184159.383 | 98.92 |
|
||
| ^3B1g | 3 | 0.9941639 | 27.05258 | 218193.760 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6130582 | 16.68216 | 134550.713 | 96.36 |
|
||
| ^1B1u | 2 | 0.6376030 | 17.35006 | 139937.676 | 95.32 |
|
||
| ^1B1u | 3 | 0.7257836 | 19.74958 | 159291.079 | 95.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5713527 | 15.54730 | 125397.413 | 99.30 |
|
||
| ^3B1u | 2 | 0.6341121 | 17.25507 | 139171.509 | 98.47 |
|
||
| ^3B1u | 3 | 0.6914686 | 18.81582 | 151759.810 | 99.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5749212 | 15.64440 | 126180.607 | 96.24 |
|
||
| ^1B2g | 2 | 0.6359000 | 17.30372 | 139563.919 | 96.39 |
|
||
| ^1B2g | 3 | 0.8464458 | 23.03296 | 185773.380 | 96.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5277254 | 14.36014 | 115822.338 | 99.10 |
|
||
| ^3B2g | 2 | 0.6306051 | 17.15964 | 138401.822 | 98.90 |
|
||
| ^3B2g | 3 | 0.8386373 | 22.82048 | 184059.617 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5749212 | 15.64440 | 126180.607 | 96.24 |
|
||
| ^1B3g | 2 | 0.6359000 | 17.30372 | 139563.919 | 96.39 |
|
||
| ^1B3g | 3 | 0.8464458 | 23.03296 | 185773.380 | 96.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5277254 | 14.36014 | 115822.338 | 99.10 |
|
||
| ^3B3g | 2 | 0.6306051 | 17.15964 | 138401.822 | 98.90 |
|
||
| ^3B3g | 3 | 0.8386373 | 22.82048 | 184059.617 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7513140 | 20.44429 | 164894.365 | 97.75 |
|
||
| ^1Au | 2 | 0.7582529 | 20.63311 | 166417.282 | 97.46 |
|
||
| ^1Au | 3 | 1.0060724 | 27.37662 | 220807.368 | 96.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7217085 | 19.63869 | 158396.698 | 99.36 |
|
||
| ^3Au | 2 | 0.7516529 | 20.45352 | 164968.751 | 99.18 |
|
||
| ^3Au | 3 | 0.9945353 | 27.06268 | 218275.271 | 99.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.9377373316
|
||
2 ^1Ag -107.9285846043
|
||
3 ^1Ag -107.8474367291
|
||
1 ^3Ag -108.0038840525
|
||
2 ^3Ag -107.9428227202
|
||
3 ^3Ag -107.8587337152
|
||
1 ^1B3u -107.9663860498
|
||
2 ^1B3u -107.9395568731
|
||
3 ^1B3u -107.7579106816
|
||
1 ^3B3u -108.0499684644
|
||
2 ^3B3u -107.9494477293
|
||
3 ^3B3u -107.7677955495
|
||
1 ^1B2u -107.9663860498
|
||
2 ^1B2u -107.9395568731
|
||
3 ^1B2u -107.7579106816
|
||
1 ^3B2u -108.0499684644
|
||
2 ^3B2u -107.9494477293
|
||
3 ^3B2u -107.7677955495
|
||
1 ^1B1g -107.7415265546
|
||
2 ^1B1g -107.7370749084
|
||
3 ^1B1g -107.5659292840
|
||
1 ^3B1g -107.7498054844
|
||
2 ^3B1g -107.7360460232
|
||
3 ^3B1g -107.5809739895
|
||
1 ^1B1u -107.9620797555
|
||
2 ^1B1u -107.9375349460
|
||
3 ^1B1u -107.8493543538
|
||
1 ^3B1u -108.0037852612
|
||
2 ^3B1u -107.9410258593
|
||
3 ^3B1u -107.8836693396
|
||
1 ^1B2g -108.0002167665
|
||
2 ^1B2g -107.9392379085
|
||
3 ^1B2g -107.7286921103
|
||
1 ^3B2g -108.0474125119
|
||
2 ^3B2g -107.9445328143
|
||
3 ^3B2g -107.7365005882
|
||
1 ^1B3g -108.0002167665
|
||
2 ^1B3g -107.9392379085
|
||
3 ^1B3g -107.7286921103
|
||
1 ^3B3g -108.0474125119
|
||
2 ^3B3g -107.9445328143
|
||
3 ^3B3g -107.7365005882
|
||
1 ^1Au -107.8238239051
|
||
2 ^1Au -107.8168849831
|
||
3 ^1Au -107.5690655158
|
||
1 ^3Au -107.8534294510
|
||
2 ^3Au -107.8234849749
|
||
3 ^3Au -107.5806025978
|
||
|
||
|
||
Total SCF energy: -108.1504570805
|
||
Total RSTAR energy: -108.5751379186
|
||
Total CCSD energy: -108.5847678571
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6412016 | 17.44798 | 140727.490 | 95.26 |
|
||
| ^1Ag | 2 | 0.6456656 | 17.56945 | 141707.216 | 95.77 |
|
||
| ^1Ag | 3 | 0.7314418 | 19.90355 | 160532.928 | 95.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5697690 | 15.50420 | 125049.838 | 99.13 |
|
||
| ^3Ag | 2 | 0.6353471 | 17.28867 | 139442.569 | 98.48 |
|
||
| ^3Ag | 3 | 0.7205201 | 19.60635 | 158135.875 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6059534 | 16.48883 | 132991.392 | 95.10 |
|
||
| ^1B3u | 2 | 0.6362658 | 17.31367 | 139644.192 | 95.42 |
|
||
| ^1B3u | 3 | 0.8149492 | 22.17590 | 178860.672 | 96.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5231397 | 14.23535 | 114815.888 | 99.00 |
|
||
| ^3B3u | 2 | 0.6252652 | 17.01433 | 137229.858 | 98.63 |
|
||
| ^3B3u | 3 | 0.8047337 | 21.89792 | 176618.622 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6059534 | 16.48883 | 132991.392 | 95.10 |
|
||
| ^1B2u | 2 | 0.6362658 | 17.31367 | 139644.192 | 95.42 |
|
||
| ^1B2u | 3 | 0.8149492 | 22.17590 | 178860.672 | 96.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5231397 | 14.23535 | 114815.888 | 99.00 |
|
||
| ^3B2u | 2 | 0.6252652 | 17.01433 | 137229.858 | 98.63 |
|
||
| ^3B2u | 3 | 0.8047337 | 21.89792 | 176618.622 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8302417 | 22.59202 | 182216.981 | 96.23 |
|
||
| ^1B1g | 2 | 0.8341782 | 22.69914 | 183080.950 | 96.21 |
|
||
| ^1B1g | 3 | 1.0013349 | 27.24771 | 219767.612 | 93.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8215269 | 22.35488 | 180304.301 | 98.85 |
|
||
| ^3B1g | 2 | 0.8352574 | 22.72851 | 183317.812 | 98.76 |
|
||
| ^3B1g | 3 | 0.9891708 | 26.91671 | 217097.903 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6117404 | 16.64630 | 134261.503 | 95.42 |
|
||
| ^1B1u | 2 | 0.6416181 | 17.45932 | 140818.896 | 94.82 |
|
||
| ^1B1u | 3 | 0.7284763 | 19.82285 | 159882.057 | 95.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5696111 | 15.49991 | 125015.185 | 99.16 |
|
||
| ^3B1u | 2 | 0.6370689 | 17.33553 | 139820.454 | 98.45 |
|
||
| ^3B1u | 3 | 0.6863706 | 18.67709 | 150640.924 | 99.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5732109 | 15.59786 | 125805.253 | 95.25 |
|
||
| ^1B2g | 2 | 0.6357198 | 17.29881 | 139524.358 | 95.62 |
|
||
| ^1B2g | 3 | 0.8464904 | 23.03418 | 185783.174 | 95.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5262833 | 14.32090 | 115505.825 | 98.96 |
|
||
| ^3B2g | 2 | 0.6290527 | 17.11740 | 138061.113 | 98.71 |
|
||
| ^3B2g | 3 | 0.8388666 | 22.82672 | 184109.943 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5732109 | 15.59786 | 125805.253 | 95.25 |
|
||
| ^1B3g | 2 | 0.6357198 | 17.29881 | 139524.358 | 95.62 |
|
||
| ^1B3g | 3 | 0.8464904 | 23.03418 | 185783.174 | 95.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5262833 | 14.32090 | 115505.825 | 98.96 |
|
||
| ^3B3g | 2 | 0.6290527 | 17.11740 | 138061.113 | 98.71 |
|
||
| ^3B3g | 3 | 0.8388666 | 22.82672 | 184109.943 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7480139 | 20.35449 | 164170.070 | 97.30 |
|
||
| ^1Au | 2 | 0.7522781 | 20.47053 | 165105.965 | 96.41 |
|
||
| ^1Au | 3 | 1.0005818 | 27.22721 | 219602.312 | 95.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7178777 | 19.53444 | 157555.932 | 99.28 |
|
||
| ^3Au | 2 | 0.7447381 | 20.26535 | 163451.113 | 98.90 |
|
||
| ^3Au | 3 | 0.9871535 | 26.86181 | 216655.153 | 98.44 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.9435662273
|
||
2 ^1Ag -107.9391022679
|
||
3 ^1Ag -107.8533260104
|
||
1 ^3Ag -108.0149988674
|
||
2 ^3Ag -107.9494207588
|
||
3 ^3Ag -107.8642477884
|
||
1 ^1B3u -107.9788144847
|
||
2 ^1B3u -107.9485020959
|
||
3 ^1B3u -107.7698186643
|
||
1 ^3B3u -108.0616281725
|
||
2 ^3B3u -107.9595026095
|
||
3 ^3B3u -107.7800341972
|
||
1 ^1B2u -107.9788144847
|
||
2 ^1B2u -107.9485020959
|
||
3 ^1B2u -107.7698186643
|
||
1 ^3B2u -108.0616281725
|
||
2 ^3B2u -107.9595026095
|
||
3 ^3B2u -107.7800341972
|
||
1 ^1B1g -107.7545261968
|
||
2 ^1B1g -107.7505896648
|
||
3 ^1B1g -107.5834329277
|
||
1 ^3B1g -107.7632410054
|
||
2 ^3B1g -107.7495104420
|
||
3 ^3B1g -107.5955970205
|
||
1 ^1B1u -107.9730274300
|
||
2 ^1B1u -107.9431497490
|
||
3 ^1B1u -107.8562915997
|
||
1 ^3B1u -108.0151567587
|
||
2 ^3B1u -107.9476989895
|
||
3 ^3B1u -107.8983972996
|
||
1 ^1B2g -108.0115569408
|
||
2 ^1B2g -107.9490480988
|
||
3 ^1B2g -107.7382774228
|
||
1 ^3B2g -108.0584845877
|
||
2 ^3B2g -107.9557151370
|
||
3 ^3B2g -107.7459012259
|
||
1 ^1B3g -108.0115569408
|
||
2 ^1B3g -107.9490480988
|
||
3 ^1B3g -107.7382774228
|
||
1 ^3B3g -108.0584845877
|
||
2 ^3B3g -107.9557151370
|
||
3 ^3B3g -107.7459012259
|
||
1 ^1Au -107.8367539713
|
||
2 ^1Au -107.8324897197
|
||
3 ^1Au -107.5841860901
|
||
1 ^3Au -107.8668902047
|
||
2 ^3Au -107.8400297823
|
||
3 ^3Au -107.5976143387
|
||
|
||
|
||
Total SCF energy: -108.1504570805
|
||
Total RSTAR energy: -108.5847678571
|
||
Total CC3 energy: -108.5965219254
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6382186 | 17.36681 | 140072.783 | 93.89 |
|
||
| ^1Ag | 2 | 0.6434518 | 17.50921 | 141221.351 | 94.83 |
|
||
| ^1Ag | 3 | 0.7282116 | 19.81565 | 159823.969 | 93.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5684496 | 15.46830 | 124760.269 | 98.93 |
|
||
| ^3Ag | 2 | 0.6333162 | 17.23341 | 138996.848 | 98.02 |
|
||
| ^3Ag | 3 | 0.7176787 | 19.52903 | 157512.268 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6046332 | 16.45291 | 132701.640 | 93.94 |
|
||
| ^1B3u | 2 | 0.6337206 | 17.24441 | 139085.594 | 94.18 |
|
||
| ^1B3u | 3 | 0.8097301 | 22.03388 | 177715.214 | 94.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5230693 | 14.23344 | 114800.440 | 98.80 |
|
||
| ^3B3u | 2 | 0.6233458 | 16.96210 | 136808.580 | 98.26 |
|
||
| ^3B3u | 3 | 0.8002272 | 21.77529 | 175629.566 | 98.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6046332 | 16.45291 | 132701.640 | 93.94 |
|
||
| ^1B2u | 2 | 0.6337206 | 17.24441 | 139085.594 | 94.18 |
|
||
| ^1B2u | 3 | 0.8097301 | 22.03388 | 177715.214 | 94.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5230693 | 14.23344 | 114800.440 | 98.80 |
|
||
| ^3B2u | 2 | 0.6233458 | 16.96210 | 136808.580 | 98.26 |
|
||
| ^3B2u | 3 | 0.8002272 | 21.77529 | 175629.566 | 98.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8255297 | 22.46381 | 181182.835 | 95.19 |
|
||
| ^1B1g | 2 | 0.8294116 | 22.56944 | 182034.798 | 95.11 |
|
||
| ^1B1g | 3 | 0.9954175 | 27.08669 | 218468.895 | 87.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8173207 | 22.24043 | 179381.152 | 98.50 |
|
||
| ^3B1g | 2 | 0.8306169 | 22.60224 | 182299.342 | 98.38 |
|
||
| ^3B1g | 3 | 0.9872056 | 26.86323 | 216666.582 | 98.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6096050 | 16.58820 | 133792.835 | 94.46 |
|
||
| ^1B1u | 2 | 0.6387263 | 17.38063 | 140184.222 | 93.26 |
|
||
| ^1B1u | 3 | 0.7267677 | 19.77636 | 159507.075 | 93.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5687003 | 15.47512 | 124815.294 | 98.98 |
|
||
| ^3B1u | 2 | 0.6349123 | 17.27684 | 139347.132 | 97.97 |
|
||
| ^3B1u | 3 | 0.6852117 | 18.64556 | 150386.573 | 99.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5713704 | 15.54778 | 125401.305 | 94.17 |
|
||
| ^1B2g | 2 | 0.6347624 | 17.27276 | 139314.234 | 94.52 |
|
||
| ^1B2g | 3 | 0.8408544 | 22.88081 | 184546.211 | 94.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5249158 | 14.28369 | 115205.698 | 98.74 |
|
||
| ^3B2g | 2 | 0.6284909 | 17.10211 | 137937.815 | 98.39 |
|
||
| ^3B2g | 3 | 0.8339139 | 22.69195 | 183022.937 | 98.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5713704 | 15.54778 | 125401.305 | 94.17 |
|
||
| ^1B3g | 2 | 0.6347624 | 17.27276 | 139314.234 | 94.52 |
|
||
| ^1B3g | 3 | 0.8408544 | 22.88081 | 184546.211 | 94.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5249158 | 14.28369 | 115205.698 | 98.74 |
|
||
| ^3B3g | 2 | 0.6284909 | 17.10211 | 137937.815 | 98.39 |
|
||
| ^3B3g | 3 | 0.8339139 | 22.69195 | 183022.937 | 98.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7452094 | 20.27818 | 163554.555 | 96.82 |
|
||
| ^1Au | 2 | 0.7485587 | 20.36932 | 164289.651 | 95.57 |
|
||
| ^1Au | 3 | 0.9992412 | 27.19074 | 219308.094 | 93.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7163231 | 19.49214 | 157214.751 | 99.14 |
|
||
| ^3Au | 2 | 0.7408801 | 20.16037 | 162604.380 | 98.62 |
|
||
| ^3Au | 3 | 0.9840631 | 26.77772 | 215976.876 | 97.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.9583033618
|
||
2 ^1Ag -107.9530700988
|
||
3 ^1Ag -107.8683103336
|
||
1 ^3Ag -108.0280723066
|
||
2 ^3Ag -107.9632056791
|
||
3 ^3Ag -107.8788432210
|
||
1 ^1B3u -107.9918887594
|
||
2 ^1B3u -107.9628013233
|
||
3 ^1B3u -107.7867918249
|
||
1 ^3B3u -108.0734526307
|
||
2 ^3B3u -107.9731761655
|
||
3 ^3B3u -107.7962947365
|
||
1 ^1B2u -107.9918887594
|
||
2 ^1B2u -107.9628013233
|
||
3 ^1B2u -107.7867918249
|
||
1 ^3B2u -108.0734526307
|
||
2 ^3B2u -107.9731761655
|
||
3 ^3B2u -107.7962947365
|
||
1 ^1B1g -107.7709921813
|
||
2 ^1B1g -107.7671103494
|
||
3 ^1B1g -107.6011043892
|
||
1 ^3B1g -107.7792012511
|
||
2 ^3B1g -107.7659050014
|
||
3 ^3B1g -107.6093163305
|
||
1 ^1B1u -107.9869169081
|
||
2 ^1B1u -107.9577956084
|
||
3 ^1B1u -107.8697542114
|
||
1 ^3B1u -108.0278215976
|
||
2 ^3B1u -107.9616096702
|
||
3 ^3B1u -107.9113102749
|
||
1 ^1B2g -108.0251515315
|
||
2 ^1B2g -107.9617595629
|
||
3 ^1B2g -107.7556675090
|
||
1 ^3B2g -108.0716061386
|
||
2 ^3B2g -107.9680309884
|
||
3 ^3B2g -107.7626080561
|
||
1 ^1B3g -108.0251515315
|
||
2 ^1B3g -107.9617595629
|
||
3 ^1B3g -107.7556675090
|
||
1 ^3B3g -108.0716061386
|
||
2 ^3B3g -107.9680309884
|
||
3 ^3B3g -107.7626080561
|
||
1 ^1Au -107.8513125339
|
||
2 ^1Au -107.8479631885
|
||
3 ^1Au -107.5972807151
|
||
1 ^3Au -107.8801988055
|
||
2 ^3Au -107.8556418517
|
||
3 ^3Au -107.6124588630
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 58872.848 14771.115
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 00:31:17 2020
|
||
Host name : nazare091.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 16 hours 21 minutes 16 seconds
|
||
Total wall time used in DALTON: 4 hours 6 minutes 12 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 00:31:17 2020
|
||
Host name : nazare091.cluster
|