17113 lines
723 KiB
Plaintext
17113 lines
723 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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|
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
|
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:16:24 2019
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Host name : nazare089.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 3.400
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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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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.70000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
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||
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
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||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000
|
||
|
||
|
||
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: 1.799203 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 22.664883 0.000000 1.000000 0.000000
|
||
IC 22.664883 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 22297.89 MHz ( 0.743777 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 14.411764705882 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.04 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
|
||
-15.668244 -1.118957 -0.549745
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.561167
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.561167
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.668496 -0.889778 -0.382379
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.456233
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.456233
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:16:24 2019
|
||
Host name : nazare089.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.387890270 1.11D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011304
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.449515403 1.49D-01 -6.16D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012665
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.451784286 4.96D-02 -2.27D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012525
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.452092717 7.09D-03 -3.08D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012169
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.452098819 1.55D-03 -6.10D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012199
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.452099104 2.65D-04 -2.85D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012181
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.452099111 2.11D-05 -6.50D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012183
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.452099111 1.29D-06 -5.22D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012183
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.452099111 2.24D-07 -1.28D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.452099110809 2.24D-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 -15.81608502 -1.13518682 -0.51463166 0.84292831 1.08013017
|
||
1.81289735 1.95286137 3.65160622
|
||
|
||
2 B3u -0.42714465 0.89360660 1.80566748
|
||
|
||
3 B2u -0.42714465 0.89360660 1.80566748
|
||
|
||
4 B1g 1.95286137
|
||
|
||
5 B1u -15.81567273 -0.94161391 0.11527885 0.85964446 1.25087003
|
||
2.02920496 2.86059984 3.95749159
|
||
|
||
6 B2g -0.05377962 0.99328666 2.26483897
|
||
|
||
7 B3g -0.05377962 0.99328666 2.26483897
|
||
|
||
8 Au 2.02920496
|
||
|
||
E(LUMO) : -0.05377962 au (symmetry 6)
|
||
- E(HOMO) : -0.42714465 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.37336503 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.028 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.452099110809
|
||
@ Nuclear repulsion: 14.411764705882
|
||
@ Electronic energy: -122.863863816692
|
||
|
||
@ Final gradient norm: 0.000000223538
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:16:24 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7069 0.0040 0.0078 -0.3856 0.1304 0.0674 -0.0000
|
||
2 N :s -0.0005 0.6935 0.1868 -1.6765 0.5576 0.4432 -0.0000
|
||
3 N :s 0.0018 -0.0583 0.0376 2.1960 -0.5762 -0.2684 0.0000
|
||
4 N :pz -0.0012 -0.0849 0.6405 -0.2925 -1.0179 -0.3381 0.0000
|
||
5 N :pz 0.0008 0.0076 -0.0009 0.4047 1.1347 0.2770 -0.0000
|
||
6 N :dxx -0.0004 -0.0033 0.0032 -0.1053 -0.0010 0.1539 -0.3520
|
||
7 N :dyy -0.0004 -0.0033 0.0032 -0.1053 -0.0010 0.1539 0.3520
|
||
8 N :dzz -0.0004 0.0080 -0.0193 -0.1341 0.1436 -0.3925 -0.0000
|
||
|
||
Orbital 8
|
||
1 N :s 0.1994
|
||
2 N :s 2.1048
|
||
3 N :s -0.2348
|
||
4 N :pz 0.0598
|
||
5 N :pz -0.0590
|
||
6 N :dxx -0.5680
|
||
7 N :dyy -0.5680
|
||
8 N :dzz -0.4766
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6064 -1.0569 -0.0407
|
||
2 N :px 0.0701 1.1274 0.1112
|
||
3 N :dxz -0.0208 -0.0143 0.6846
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6064 -1.0569 -0.0407
|
||
2 N :py 0.0701 1.1274 0.1112
|
||
3 N :dyz -0.0208 -0.0143 0.6846
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7040
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7071 0.0120 -0.0066 -0.1725 0.5213 0.0000 0.2752
|
||
2 N :s -0.0003 0.7699 -0.2893 -0.8029 2.0174 0.0000 0.9049
|
||
3 N :s 0.0003 -0.0327 -0.1535 0.7876 -3.4538 0.0000 -1.9364
|
||
4 N :pz -0.0009 0.1304 0.7038 -0.8829 -0.4671 0.0000 -0.1305
|
||
5 N :pz 0.0014 -0.0187 0.2706 1.2945 1.4680 -0.0000 1.0357
|
||
6 N :dxx -0.0003 -0.0008 -0.0040 -0.0473 0.0901 -0.3551 0.3139
|
||
7 N :dyy -0.0003 -0.0008 -0.0040 -0.0473 0.0901 0.3551 0.3139
|
||
8 N :dzz -0.0004 -0.0040 0.0109 -0.0651 0.1563 -0.0000 -0.4478
|
||
|
||
Orbital 8
|
||
1 N :s 0.1197
|
||
2 N :s 1.8830
|
||
3 N :s 0.5639
|
||
4 N :pz 0.0765
|
||
5 N :pz -0.4028
|
||
6 N :dxx -0.5880
|
||
7 N :dyy -0.5880
|
||
8 N :dzz -0.5674
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6628 -1.0432 0.1210
|
||
2 N :px 0.1148 1.3672 -0.2501
|
||
3 N :dxz 0.0080 0.0415 0.7416
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6628 -1.0432 0.1210
|
||
2 N :py 0.1148 1.3672 -0.2501
|
||
3 N :dyz 0.0080 0.0415 0.7416
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7103
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:16:24 2019
|
||
Host name : nazare089.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8161
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.8157
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.1320722641654015
|
||
Iter. 1: Coupled cluster CC2 energy : -109.1272329504242293
|
||
Iter. 2: Coupled cluster CC2 energy : -109.1813865001497703
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2008625529145718
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2017152852430115
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2020877016414602
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2020411432342115
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2020405359922961
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2020444080205408
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2020433818675542
|
||
Iter. 10: Coupled cluster CC2 energy : -109.2020437313460093
|
||
Iter. 11: Coupled cluster CC2 energy : -109.2020436457170121
|
||
Iter. 12: Coupled cluster CC2 energy : -109.2020436432041350
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.202043643204
|
||
Final 2-norm of the CC vector function: 1.10722433D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4520991108
|
||
|
||
Total MP2 energy: -109.1320722642
|
||
|
||
Total CC2 energy: -109.2020436432
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.977
|
||
Start vector guessed from diagonal
|
||
... selected element no.531
|
||
Start vector guessed from diagonal
|
||
... selected element no.573
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5687181252 15.4756074129
|
||
2 0.6642801347 18.0759819691
|
||
3 0.6976567083 18.9842047373
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.633325517969510
|
||
@@ 1 2 -108.537763508477113
|
||
@@ 1 3 -108.504386934864044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.5937 %
|
||
|
||
Double Excitation Contribution : 23.4063 %
|
||
|
||
||T1||/||T2|| : 1.8090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.862653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | 442 | -0.137517 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.145416 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.154497 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.227734 |
|
||
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.154497 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.227736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.175036
|
||
|
||
Printed all double excitations greater than 0.096760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.8431 %
|
||
|
||
Double Excitation Contribution : 79.1569 %
|
||
|
||
||T1||/||T2|| : 0.5131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.299688 |
|
||
| 3 3 | 1 1 | 13 | | 0.299685 |
|
||
| 5 5 | 1 1 | 15 | | -0.144815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.390098 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.676673 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.390097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.091309
|
||
|
||
Printed all double excitations greater than 0.177940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.0184 %
|
||
|
||
Double Excitation Contribution : 82.9816 %
|
||
|
||
||T1||/||T2|| : 0.4529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.289797 |
|
||
| 3 3 | 1 1 | 13 | | -0.289781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.631836 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.631802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.082507
|
||
|
||
Printed all double excitations greater than 0.182189
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.573
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5175807806 14.0840894800
|
||
2 0.7054354591 19.1958753132
|
||
3 0.7069668114 19.2375455285
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.684462862627029
|
||
@@ 1 2 -108.496608184091869
|
||
@@ 1 3 -108.495076831810110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3520 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2074 % / 4.4406 %
|
||
|
||
||T1||/||T2|| : 3.7473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.957718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 499 | 0.054472 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | 0.080490 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.081056 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.102007 |
|
||
| 7 5 3 1 | 1 1 1 1 | 16 1 | (+) 541 | 0.054472 |
|
||
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | 0.080490 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.081056 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.102007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.193238
|
||
|
||
|
||
Printed all double excitations greater than 0.051568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.0323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6667 % / 71.3010 %
|
||
|
||
||T1||/||T2|| : 0.6241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.371891 |
|
||
| 3 3 | 1 1 | 13 | | -0.371891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.835432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.105891
|
||
|
||
|
||
Printed all double excitations greater than 0.169668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.3309 %
|
||
|
||
Double Excitation Contribution (+/-): 68.8153 % / 0.8538 %
|
||
|
||
||T1||/||T2|| : 0.6598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.383315 |
|
||
| 3 3 | 1 1 | 13 | | 0.383315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.823747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.110147
|
||
|
||
|
||
Printed all double excitations greater than 0.166936
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.446
|
||
Start vector guessed from diagonal
|
||
... selected element no.449
|
||
Start vector guessed from diagonal
|
||
... selected element no.788
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4690107915 12.7624328463
|
||
2 0.8199729061 22.3125977892
|
||
3 0.8339274020 22.6923189378
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.733032851697160
|
||
@@ 2 2 -108.382070737120500
|
||
@@ 2 3 -108.368116241251229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.1766 %
|
||
|
||
Double Excitation Contribution : 29.8234 %
|
||
|
||
||T1||/||T2|| : 1.5340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | -0.821868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | -0.159578 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.159479 |
|
||
| 5 5 2 1 | 1 1 1 1 | 7 1 | 358 | -0.117632 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.305018 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.254745 |
|
||
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | -0.210264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.167543
|
||
|
||
Printed all double excitations greater than 0.109222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.9928 %
|
||
|
||
Double Excitation Contribution : 62.0072 %
|
||
|
||
||T1||/||T2|| : 0.7828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.484345 |
|
||
| 6 5 | 1 1 | 11 | | -0.376364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.406744 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.466628 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.250655 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.310540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.123277
|
||
|
||
Printed all double excitations greater than 0.157489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0242 %
|
||
|
||
Double Excitation Contribution : 99.9758 %
|
||
|
||
||T1||/||T2|| : 0.0156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.011003 |
|
||
| 4 3 | 1 1 | 10 | | -0.010993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.499804 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.499833 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.500175 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.499918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.003111
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.449
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4181001854 11.3770847825
|
||
2 0.7898096742 21.4918144965
|
||
3 0.8339248252 22.6922488219
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.783943457828755
|
||
@@ 2 2 -108.412233969035483
|
||
@@ 2 3 -108.368118817962738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8872 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7818 % / 5.3310 %
|
||
|
||
||T1||/||T2|| : 3.6138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.955879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | (+) 367 | 0.058247 |
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.086067 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.077715 |
|
||
| 5 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.064342 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.097417 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.095074 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.118803 |
|
||
| 8 5 3 1 | 1 1 1 1 | 13 1 | (-) 364 | -0.059508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.192756
|
||
|
||
|
||
Printed all double excitations greater than 0.053340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.6779 %
|
||
|
||
Double Excitation Contribution (+/-): 10.2326 % / 33.0895 %
|
||
|
||
||T1||/||T2|| : 1.1438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.651399 |
|
||
| 6 5 | 1 1 | 11 | | -0.364149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.465903 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.312468 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.282159 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.131659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.150569
|
||
|
||
|
||
Printed all double excitations greater than 0.131639
|
||
|
||
|
||
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 : 0.1075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0499 % / 99.8426 %
|
||
|
||
||T1||/||T2|| : 0.0328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.008836 |
|
||
| 1 2 | 4 1 | 8 | | -0.017828 |
|
||
| 4 3 | 1 1 | 10 | | -0.025598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.520219 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.552123 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.272279 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.590601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.006556
|
||
|
||
|
||
Printed all double excitations greater than 0.199893
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.788
|
||
Start vector guessed from diagonal
|
||
... selected element no.446
|
||
Start vector guessed from diagonal
|
||
... selected element no.743
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4690112789 12.7624461090
|
||
2 0.8199731534 22.3126045185
|
||
3 0.8339273922 22.6923186714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.733032364302744
|
||
@@ 3 2 -108.382070489824940
|
||
@@ 3 3 -108.368116251040036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.1766 %
|
||
|
||
Double Excitation Contribution : 29.8234 %
|
||
|
||
||T1||/||T2|| : 1.5340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | -0.821869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | -0.210264 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.159480 |
|
||
| 8 5 2 1 | 1 1 1 1 | 7 1 | 358 | -0.117630 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.254745 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | -0.159576 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.305018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.167543
|
||
|
||
Printed all double excitations greater than 0.109222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.9935 %
|
||
|
||
Double Excitation Contribution : 62.0065 %
|
||
|
||
||T1||/||T2|| : 0.7828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.484349 |
|
||
| 7 5 | 1 1 | 11 | | -0.376370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.466632 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.406742 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.310547 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.250657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.123278
|
||
|
||
Printed all double excitations greater than 0.157488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0242 %
|
||
|
||
Double Excitation Contribution : 99.9758 %
|
||
|
||
||T1||/||T2|| : 0.0156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | 0.010996 |
|
||
| 4 2 | 1 1 | 5 | | -0.010997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.499932 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.499929 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.499963 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.499906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.003110
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.743
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4180998128 11.3770746454
|
||
2 0.7898097145 21.4918155943
|
||
3 0.8339216688 22.6921629315
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.783943830361537
|
||
@@ 3 2 -108.412233928694846
|
||
@@ 3 3 -108.368121974374617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8873 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7818 % / 5.3310 %
|
||
|
||
||T1||/||T2|| : 3.6138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.955879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.059506 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.077710 |
|
||
| 8 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.064341 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.118803 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.086072 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.097417 |
|
||
| 7 6 2 1 | 2 1 1 2 | 4 4 | (+) 727 | -0.058248 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.095074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.192756
|
||
|
||
|
||
Printed all double excitations greater than 0.053339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.6780 %
|
||
|
||
Double Excitation Contribution (+/-): 10.2326 % / 33.0894 %
|
||
|
||
||T1||/||T2|| : 1.1438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.651399 |
|
||
| 7 5 | 1 1 | 11 | | 0.364149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.282159 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.465903 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.312468 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.131665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.150570
|
||
|
||
|
||
Printed all double excitations greater than 0.131639
|
||
|
||
|
||
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 : 0.1005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0002 % / 99.8992 %
|
||
|
||
||T1||/||T2|| : 0.0317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | -0.022423 |
|
||
| 4 2 | 1 1 | 5 | | 0.022419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.499688 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.499726 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.499665 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.499902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.006342
|
||
|
||
|
||
Printed all double excitations greater than 0.199899
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.669
|
||
Start vector guessed from diagonal
|
||
... selected element no.672
|
||
Start vector guessed from diagonal
|
||
... selected element no.600
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6976571549 18.9842168878
|
||
2 0.7028611511 19.1258248284
|
||
3 0.7467296875 20.3195484272
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.504386488340074
|
||
@@ 4 2 -108.499182492120454
|
||
@@ 4 3 -108.455313955716065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4429 %
|
||
|
||
Double Excitation Contribution : 90.5571 %
|
||
|
||
||T1||/||T2|| : 0.3229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.215870 |
|
||
| 3 2 | 1 1 | 3 | | 0.215853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.439378 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.501870 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.501901 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.439409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.061458
|
||
|
||
Printed all double excitations greater than 0.190323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.7675 %
|
||
|
||
Double Excitation Contribution : 91.2325 %
|
||
|
||
||T1||/||T2|| : 0.3100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.207941 |
|
||
| 3 2 | 1 1 | 3 | | 0.207953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.473875 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.473877 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.473843 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.473845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.059220
|
||
|
||
Printed all double excitations greater than 0.191031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.523849 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.464851 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.474363 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.533362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7022031137 19.1079187209
|
||
2 0.7054352603 19.1958699032
|
||
3 0.7467283605 20.3195123185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.499840529483947
|
||
@@ 4 2 -108.496608382907581
|
||
@@ 4 3 -108.455315282686684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.7839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6563 % / 71.5598 %
|
||
|
||
||T1||/||T2|| : 0.6203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.370237 |
|
||
| 3 2 | 1 1 | 3 | | 0.370217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.356342 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.474497 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.474520 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.356361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.105421
|
||
|
||
|
||
Printed all double excitations greater than 0.169960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.0325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6669 % / 71.3005 %
|
||
|
||
||T1||/||T2|| : 0.6241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.371892 |
|
||
| 3 2 | 1 1 | 3 | | -0.371893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.385736 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.449697 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.449695 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.385734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.105892
|
||
|
||
|
||
Printed all double excitations greater than 0.169667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9996 %
|
||
|
||
||T1||/||T2|| : 0.0020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.000486 |
|
||
| 2 3 | 2 1 | 6 | | 0.001343 |
|
||
| 3 2 | 1 1 | 3 | | -0.000485 |
|
||
| 3 2 | 2 1 | 4 | | -0.001339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.556850 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.432530 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.435166 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.559877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000403
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3273211358 8.9068611864
|
||
2 0.3631424171 9.8816078346
|
||
3 0.4301460270 11.7048688064
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.874722507401870
|
||
@@ 5 2 -108.838901226104625
|
||
@@ 5 3 -108.771897616228145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9457 %
|
||
|
||
Double Excitation Contribution : 3.0543 %
|
||
|
||
||T1||/||T2|| : 5.6339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.694112 |
|
||
| 7 3 | 1 1 | 16 | | 0.694112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039376 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.052552 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.038370 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | -0.038370 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.052552 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039376 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.054568 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.054568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.196922
|
||
|
||
Printed all double excitations greater than 0.034953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1250 %
|
||
|
||
Double Excitation Contribution : 4.8750 %
|
||
|
||
||T1||/||T2|| : 4.4173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.746318 |
|
||
| 6 2 | 1 1 | 13 | | -0.436234 |
|
||
| 7 3 | 1 1 | 16 | | -0.436234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.088775 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.082353 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.082353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195064
|
||
|
||
Printed all double excitations greater than 0.044159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8309 %
|
||
|
||
Double Excitation Contribution : 7.1691 %
|
||
|
||
||T1||/||T2|| : 3.5984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.194539 |
|
||
| 5 1 | 1 2 | 7 | | 0.936322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.131185 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.117103 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.117103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.192698
|
||
|
||
Printed all double excitations greater than 0.053550
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1844897666 5.0202219204
|
||
2 0.2426949437 6.6040653582
|
||
3 0.3216583132 8.7527679442
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.017553876652954
|
||
@@ 5 2 -108.959348699526885
|
||
@@ 5 3 -108.880385330027408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2459 % / 0.4338 %
|
||
|
||
||T1||/||T2|| : 12.0884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.686640 |
|
||
| 7 3 | 1 1 | 16 | | 0.686640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.019827 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.017655 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.019402 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.017655 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.019827 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.019402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.199319
|
||
|
||
|
||
Printed all double excitations greater than 0.016488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1840 % / 0.5168 %
|
||
|
||
||T1||/||T2|| : 11.9032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.700894 |
|
||
| 7 3 | 1 1 | 16 | | -0.700894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.020850 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.022097 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.017931 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.022097 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.020850 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.017931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.016743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4741 % / 0.9550 %
|
||
|
||
||T1||/||T2|| : 8.3050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.965513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.043139 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.043139 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.035845 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.035845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.198566
|
||
|
||
|
||
Printed all double excitations greater than 0.023909
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2797653453 7.6128023000
|
||
2 0.4129713512 11.2375221065
|
||
3 0.6357245680 17.2989454720
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.922278297888880
|
||
@@ 6 2 -108.789072291957154
|
||
@@ 6 3 -108.566319075189568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6557 %
|
||
|
||
Double Excitation Contribution : 6.3443 %
|
||
|
||
||T1||/||T2|| : 3.8422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.954714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.098402 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.131502 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.054876 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.058202 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.109615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.193552
|
||
|
||
Printed all double excitations greater than 0.050376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9873 %
|
||
|
||
Double Excitation Contribution : 3.0127 %
|
||
|
||
||T1||/||T2|| : 5.6738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.978411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.039726 |
|
||
| 6 2 2 1 | 3 2 1 2 | 15 4 | 84 | 0.039891 |
|
||
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | 0.043909 |
|
||
| 5 1 1 2 | 2 4 1 1 | 2 8 | 163 | 0.042189 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.043915 |
|
||
| 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | 0.043616 |
|
||
| 7 1 3 2 | 3 5 1 1 | 18 9 | 202 | 0.035912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196964
|
||
|
||
Printed all double excitations greater than 0.034714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.8580 %
|
||
|
||
Double Excitation Contribution : 22.1420 %
|
||
|
||
||T1||/||T2|| : 1.8752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.822315 |
|
||
| 6 1 | 1 2 | 4 | | -0.277998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.142761 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.321902 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.229662 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.094641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.176474
|
||
|
||
Printed all double excitations greater than 0.094111
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2414585833 6.5704222820
|
||
2 0.3667453108 9.9796475605
|
||
3 0.6214072694 16.9093519586
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.960585059864812
|
||
@@ 6 2 -108.835298332362456
|
||
@@ 6 3 -108.580636373799010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2850 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5360 % / 1.1790 %
|
||
|
||
||T1||/||T2|| : 7.5703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.972777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.036989 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.037580 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.040853 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.026889 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.032792 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052791 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198278
|
||
|
||
|
||
Printed all double excitations greater than 0.026192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2162 % / 0.6795 %
|
||
|
||
||T1||/||T2|| : 10.5189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.983316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 2 1 2 | 15 4 | (-) 84 | 0.020415 |
|
||
| 5 1 1 2 | 1 4 1 1 | 1 8 | (-) 162 | 0.020735 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.019175 |
|
||
| 7 1 3 2 | 2 5 1 1 | 17 9 | (+) 201 | 0.021025 |
|
||
| 7 1 3 2 | 2 5 1 1 | 17 9 | (-) 201 | 0.021443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.199102
|
||
|
||
|
||
Printed all double excitations greater than 0.018928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0075 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0001 % / 3.9924 %
|
||
|
||
||T1||/||T2|| : 4.3624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.930363 |
|
||
| 6 1 | 1 2 | 4 | | -0.244775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.083302 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.074027 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.125430 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.072640 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.049209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.194944
|
||
|
||
|
||
Printed all double excitations greater than 0.044688
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2797653453 7.6128023000
|
||
2 0.4129713512 11.2375221065
|
||
3 0.6357245680 17.2989454720
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.922278297888880
|
||
@@ 7 2 -108.789072291957154
|
||
@@ 7 3 -108.566319075189568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6557 %
|
||
|
||
Double Excitation Contribution : 6.3443 %
|
||
|
||
||T1||/||T2|| : 3.8422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.954714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.098402 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.109615 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.058202 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.054876 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.131502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.193552
|
||
|
||
Printed all double excitations greater than 0.050376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9873 %
|
||
|
||
Double Excitation Contribution : 3.0127 %
|
||
|
||
||T1||/||T2|| : 5.6738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.978411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.039726 |
|
||
| 7 3 3 1 | 1 2 1 2 | 16 4 | 85 | 0.039891 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | 0.043616 |
|
||
| 5 1 1 3 | 3 3 1 1 | 3 8 | 164 | 0.035912 |
|
||
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | 0.043909 |
|
||
| 1 1 5 3 | 1 4 1 1 | 19 9 | 203 | 0.042189 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.043915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196964
|
||
|
||
Printed all double excitations greater than 0.034714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.8580 %
|
||
|
||
Double Excitation Contribution : 22.1420 %
|
||
|
||
||T1||/||T2|| : 1.8752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.822315 |
|
||
| 7 1 | 1 2 | 4 | | -0.277998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.142761 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.229662 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.321902 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.094641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.176474
|
||
|
||
Printed all double excitations greater than 0.094111
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2414585833 6.5704222820
|
||
2 0.3667453108 9.9796475605
|
||
3 0.6214072694 16.9093519586
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.960585059864812
|
||
@@ 7 2 -108.835298332362456
|
||
@@ 7 3 -108.580636373799010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2850 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5360 % / 1.1790 %
|
||
|
||
||T1||/||T2|| : 7.5703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.972777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.036989 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.037580 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041352 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052791 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.032792 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.026889 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.040853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198278
|
||
|
||
|
||
Printed all double excitations greater than 0.026192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2162 % / 0.6795 %
|
||
|
||
||T1||/||T2|| : 10.5189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.983316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 1 2 1 2 | 16 4 | (-) 85 | 0.020415 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 8 | (-) 163 | 0.021443 |
|
||
| 7 1 3 3 | 3 4 1 1 | 18 9 | (-) 202 | 0.020735 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.019175 |
|
||
| 6 1 3 2 | 3 4 1 1 | 8 8 | (+) 775 | -0.021025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.199102
|
||
|
||
|
||
Printed all double excitations greater than 0.018928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0075 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0001 % / 3.9924 %
|
||
|
||
||T1||/||T2|| : 4.3624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.930363 |
|
||
| 7 1 | 1 2 | 4 | | -0.244775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.083302 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.072640 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.125430 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.074027 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.049209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.194944
|
||
|
||
|
||
Printed all double excitations greater than 0.044688
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no.220
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2923795475 7.9560522016
|
||
2 0.3273210793 8.9068596491
|
||
3 1.1076779733 30.1414509113
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.909664095723599
|
||
@@ 8 2 -108.874722563894878
|
||
@@ 8 3 -108.094365669943528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6380 %
|
||
|
||
Double Excitation Contribution : 2.3620 %
|
||
|
||
||T1||/||T2|| : 6.4294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.696107 |
|
||
| 7 2 | 1 1 | 3 | | -0.696107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.033194 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.033194 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.045710 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.043094 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.043094 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.045710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.197624
|
||
|
||
Printed all double excitations greater than 0.030738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9457 %
|
||
|
||
Double Excitation Contribution : 3.0543 %
|
||
|
||
||T1||/||T2|| : 5.6338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.694112 |
|
||
| 7 2 | 1 1 | 3 | | 0.694111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.042382 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.048544 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.048543 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.042383 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.054570 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.054570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.196922
|
||
|
||
Printed all double excitations greater than 0.034953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.5601 %
|
||
|
||
Double Excitation Contribution : 17.4399 %
|
||
|
||
||T1||/||T2|| : 2.1758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.638967 |
|
||
| 7 2 | 2 1 | 4 | | 0.638935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.093010 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.093015 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.150593 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.173959 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.173949 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.150602 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.083783 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.083786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.181725
|
||
|
||
Printed all double excitations greater than 0.083522
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no.220
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2426933985 6.6040233115
|
||
2 0.2858428107 7.7781785463
|
||
3 1.1059162528 30.0935120599
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.959350244716688
|
||
@@ 8 2 -108.916200832479959
|
||
@@ 8 3 -108.096127390369801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1841 % / 0.5168 %
|
||
|
||
||T1||/||T2|| : 11.9027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.700894 |
|
||
| 7 2 | 1 1 | 3 | | 0.700894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.019968 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.022980 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.017931 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.022980 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.019968 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.017931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.016744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2161 % / 0.7300 %
|
||
|
||
||T1||/||T2|| : 10.2321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.701036 |
|
||
| 7 2 | 1 1 | 3 | | 0.701036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.026049 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.026049 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.026837 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.026837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199052
|
||
|
||
|
||
Printed all double excitations greater than 0.019454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9175 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1034 % / 3.9791 %
|
||
|
||
||T1||/||T2|| : 4.3215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.684115 |
|
||
| 7 2 | 2 1 | 4 | | 0.684115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.049309 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.049309 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.071247 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.083629 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.047603 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.083629 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.071247 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | 0.047470 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | 0.047470 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.047603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.194851
|
||
|
||
|
||
Printed all double excitations greater than 0.045089
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2020436432041350
|
||
Iter. 1: Coupled cluster CCSD energy : -108.6432802015727646
|
||
Iter. 2: Coupled cluster CCSD energy : -108.9099254241566541
|
||
Iter. 3: Coupled cluster CCSD energy : -108.9167342819707187
|
||
Iter. 4: Coupled cluster CCSD energy : -108.9320816661116567
|
||
Iter. 5: Coupled cluster CCSD energy : -108.9468446369865404
|
||
Iter. 6: Coupled cluster CCSD energy : -108.9522608558467880
|
||
Iter. 7: Coupled cluster CCSD energy : -108.9535433665283648
|
||
Iter. 8: Coupled cluster CCSD energy : -108.9541284513905595
|
||
Iter. 9: Coupled cluster CCSD energy : -108.9542755100018638
|
||
Iter. 10: Coupled cluster CCSD energy : -108.9541832509256523
|
||
Iter. 11: Coupled cluster CCSD energy : -108.9542081264296769
|
||
Iter. 12: Coupled cluster CCSD energy : -108.9542009081098684
|
||
Iter. 13: Coupled cluster CCSD energy : -108.9541979852873794
|
||
Iter. 14: Coupled cluster CCSD energy : -108.9541972639908209
|
||
Iter. 15: Coupled cluster CCSD energy : -108.9541965788886841
|
||
Iter. 16: Coupled cluster CCSD energy : -108.9541962420494912
|
||
Iter. 17: Coupled cluster CCSD energy : -108.9541957247513153
|
||
Iter. 18: Coupled cluster CCSD energy : -108.9541960431833303
|
||
Iter. 19: Coupled cluster CCSD energy : -108.9541957378374519
|
||
Iter. 20: Coupled cluster CCSD energy : -108.9541956860248177
|
||
Iter. 21: Coupled cluster CCSD energy : -108.9541956678579027
|
||
Iter. 22: Coupled cluster CCSD energy : -108.9541956652757335
|
||
|
||
CCSD energy converged to within 0.10D-07 is -108.954195665276
|
||
Final 2-norm of the CC vector function: 1.32264272D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4520991108
|
||
|
||
Total RSTAR energy: -109.2020436432
|
||
|
||
Total CCSD energy: -108.9541956653
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1780148580 4.8440306974
|
||
2 0.2525915666 6.8733661661
|
||
3 0.3140628512 8.5460849105
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.776180807229323
|
||
@@ 1 2 -108.701604098708117
|
||
@@ 1 3 -108.640132814058859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5536 %
|
||
|
||
Double Excitation Contribution : 99.4464 %
|
||
|
||
||T1||/||T2|| : 0.0746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.050389 |
|
||
| 3 3 | 1 1 | 13 | | 0.050388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.408805 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.232321 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.408806 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.693153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9347
|
||
|
||
Printed all single excitations greater than 0.014880
|
||
|
||
Printed all double excitations greater than 0.199446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.286054 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.572090 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.286051 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.286047 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.572086 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.286051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9045 %
|
||
|
||
Double Excitation Contribution : 98.0955 %
|
||
|
||
||T1||/||T2|| : 0.1393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.096447 |
|
||
| 3 3 | 1 1 | 13 | | -0.096447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.252685 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.252685 |
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.614920 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.614920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.027601
|
||
|
||
Printed all double excitations greater than 0.198086
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1791264200 4.8742778360
|
||
2 0.3130326211 8.5180509235
|
||
3 0.3696942256 10.0598916130
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.775069245304152
|
||
@@ 1 2 -108.641163044155817
|
||
@@ 1 3 -108.584501439674824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0427 % / 99.8846 %
|
||
|
||
||T1||/||T2|| : 0.0270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.018550 |
|
||
| 3 3 | 1 1 | 13 | | 0.018550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.975897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.005392
|
||
|
||
|
||
Printed all double excitations greater than 0.199927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0968 % / 97.4716 %
|
||
|
||
||T1||/||T2|| : 0.1579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.150122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.688869 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.688869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.031187
|
||
|
||
|
||
Printed all double excitations greater than 0.197553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4105 %
|
||
|
||
Double Excitation Contribution (+/-): 16.5824 % / 82.0071 %
|
||
|
||
||T1||/||T2|| : 0.1196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.083055 |
|
||
| 3 3 | 1 1 | 13 | | -0.083055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.280760 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.239019 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.280760 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.239019 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.832867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.023753
|
||
|
||
|
||
Printed all double excitations greater than 0.198584
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2970818568 8.0840085470
|
||
2 0.3324240861 9.0457195274
|
||
3 0.3863304553 10.5125864517
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.657113808483558
|
||
@@ 2 2 -108.621771579180844
|
||
@@ 2 3 -108.567865209958370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.2289 %
|
||
|
||
Double Excitation Contribution : 91.7711 %
|
||
|
||
||T1||/||T2|| : 0.2994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.074756 |
|
||
| 6 5 | 1 1 | 11 | | -0.274650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.727253 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.212046 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.530698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.057372
|
||
|
||
Printed all double excitations greater than 0.191594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0026 %
|
||
|
||
Double Excitation Contribution : 99.9974 %
|
||
|
||
||T1||/||T2|| : 0.0051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.003635 |
|
||
| 4 3 | 1 1 | 10 | | -0.003635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.466699 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.466700 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.466699 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.466700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9334
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7172 %
|
||
|
||
Double Excitation Contribution : 98.2828 %
|
||
|
||
||T1||/||T2|| : 0.1322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.028595 |
|
||
| 6 5 | 1 1 | 11 | | -0.126055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.396986 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.819696 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.258743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.026209
|
||
|
||
Printed all double excitations greater than 0.198275
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2389939766 6.5033569202
|
||
2 0.3169079235 8.6235032658
|
||
3 0.3249681869 8.8428341905
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.715201688710408
|
||
@@ 2 2 -108.637287741765078
|
||
@@ 2 3 -108.629227478348852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8613 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4183 % / 96.7204 %
|
||
|
||
||T1||/||T2|| : 0.0932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.088064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.243459 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.638292 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.638867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9395
|
||
|
||
|
||
Printed all single excitations greater than 0.018561
|
||
|
||
|
||
Printed all double excitations greater than 0.199137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.0539 %
|
||
|
||
Double Excitation Contribution (+/-): 26.7899 % / 51.1562 %
|
||
|
||
||T1||/||T2|| : 0.5319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | -0.462515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.272117 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.511212 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.519479 |
|
||
| 8 7 1 1 | 1 2 2 2 | 2 5 | (-) 734 | -0.207287 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.297655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.093923
|
||
|
||
|
||
Printed all double excitations greater than 0.176574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0847 % / 99.8427 %
|
||
|
||
||T1||/||T2|| : 0.0269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.019044 |
|
||
| 4 3 | 1 1 | 10 | | -0.019044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.483033 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.483028 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.483029 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.483042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.005386
|
||
|
||
|
||
Printed all double excitations greater than 0.199927
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2970818563 8.0840085337
|
||
2 0.3324240863 9.0457195316
|
||
3 0.3863304554 10.5125864547
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.657113808973079
|
||
@@ 3 2 -108.621771579024937
|
||
@@ 3 3 -108.567865209845635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.2289 %
|
||
|
||
Double Excitation Contribution : 91.7711 %
|
||
|
||
||T1||/||T2|| : 0.2994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.074756 |
|
||
| 7 5 | 1 1 | 11 | | -0.274650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.212046 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.727253 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.530698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.057372
|
||
|
||
Printed all double excitations greater than 0.191594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0026 %
|
||
|
||
Double Excitation Contribution : 99.9974 %
|
||
|
||
||T1||/||T2|| : 0.0051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | 0.003635 |
|
||
| 4 2 | 1 1 | 5 | | -0.003635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.466699 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.466699 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.466699 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.466700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9334
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7172 %
|
||
|
||
Double Excitation Contribution : 98.2828 %
|
||
|
||
||T1||/||T2|| : 0.1322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.028595 |
|
||
| 7 5 | 1 1 | 11 | | -0.126055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.396986 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.258743 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.819696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.026209
|
||
|
||
Printed all double excitations greater than 0.198275
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2389941156 6.5033607038
|
||
2 0.3169079604 8.6235042696
|
||
3 0.3249681705 8.8428337441
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.715201549663931
|
||
@@ 3 2 -108.637287704876115
|
||
@@ 3 3 -108.629227494754559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8613 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4183 % / 96.7204 %
|
||
|
||
||T1||/||T2|| : 0.0932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.088063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.243458 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.638294 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.638866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9395
|
||
|
||
|
||
Printed all single excitations greater than 0.018561
|
||
|
||
|
||
Printed all double excitations greater than 0.199137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.0540 %
|
||
|
||
Double Excitation Contribution (+/-): 26.7910 % / 51.1550 %
|
||
|
||
||T1||/||T2|| : 0.5319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | -0.462515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.519461 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.272137 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.511225 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.297623 |
|
||
| 8 5 1 2 | 1 4 1 1 | 1 10 | (-) 778 | -0.207322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.093923
|
||
|
||
|
||
Printed all double excitations greater than 0.176574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0848 % / 99.8427 %
|
||
|
||
||T1||/||T2|| : 0.0269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | -0.019046 |
|
||
| 4 2 | 1 1 | 5 | | 0.019046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.483034 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.483033 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.483032 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.483034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.005387
|
||
|
||
|
||
Printed all double excitations greater than 0.199927
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2525918611 6.8733741816
|
||
2 0.3140618079 8.5460565198
|
||
3 0.3286473895 8.9429503847
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.701603804142636
|
||
@@ 4 2 -108.640133857398610
|
||
@@ 4 3 -108.625548275796604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.496451 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496469 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.496453 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.496470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0438 %
|
||
|
||
Double Excitation Contribution : 98.9562 %
|
||
|
||
||T1||/||T2|| : 0.1027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.071400 |
|
||
| 3 2 | 1 1 | 3 | | 0.071400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.241949 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.459660 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.450730 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.450731 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.459662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9474
|
||
|
||
Printed all single excitations greater than 0.020433
|
||
|
||
Printed all double excitations greater than 0.198953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0178 %
|
||
|
||
Double Excitation Contribution : 99.9822 %
|
||
|
||
||T1||/||T2|| : 0.0133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.009230 |
|
||
| 3 2 | 1 1 | 3 | | -0.009230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.486561 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.505058 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.505059 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.486561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.002666
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1791264549 4.8742787865
|
||
2 0.2417325115 6.5778762463
|
||
3 0.3476121726 9.4590083841
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.775069210372223
|
||
@@ 4 2 -108.712463153781627
|
||
@@ 4 3 -108.606583492697368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0427 % / 99.8846 %
|
||
|
||
||T1||/||T2|| : 0.0270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.018551 |
|
||
| 3 2 | 1 1 | 3 | | 0.018550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.488502 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.487408 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.487408 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.488501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.005392
|
||
|
||
|
||
Printed all double excitations greater than 0.199927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0979 % / 99.6765 %
|
||
|
||
||T1||/||T2|| : 0.0476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.033534 |
|
||
| 3 2 | 1 1 | 3 | | -0.033534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.488982 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.487704 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.487707 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.488984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.009499
|
||
|
||
|
||
Printed all double excitations greater than 0.199774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0451 %
|
||
|
||
Double Excitation Contribution (+/-): 11.5277 % / 86.4272 %
|
||
|
||
||T1||/||T2|| : 0.1445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.099700 |
|
||
| 3 2 | 1 1 | 3 | | 0.099695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.290411 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.401954 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.232397 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.214211 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.409518 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.409561 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.232460 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.214141 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.401941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.028602
|
||
|
||
|
||
Printed all double excitations greater than 0.197944
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2033583213 5.5336614126
|
||
2 0.2590426186 7.0489082205
|
||
3 0.5855509974 15.9336531640
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.750837343995997
|
||
@@ 5 2 -108.695153046713017
|
||
@@ 5 3 -108.368644667904448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7350 %
|
||
|
||
Double Excitation Contribution : 5.2650 %
|
||
|
||
||T1||/||T2|| : 4.2419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.684986 |
|
||
| 7 3 | 1 1 | 16 | | 0.684986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.108197 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.108197 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.069058 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.069058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.194664
|
||
|
||
Printed all double excitations greater than 0.045891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6603 %
|
||
|
||
Double Excitation Contribution : 5.3397 %
|
||
|
||
||T1||/||T2|| : 4.2104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.762494 |
|
||
| 6 2 | 1 1 | 13 | | -0.421592 |
|
||
| 7 3 | 1 1 | 16 | | -0.421592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | 0.056538 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.092565 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.062610 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.062610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.194587
|
||
|
||
Printed all double excitations greater than 0.046216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.9842 %
|
||
|
||
Double Excitation Contribution : 22.0158 %
|
||
|
||
||T1||/||T2|| : 1.8821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.499945 |
|
||
| 5 1 | 1 2 | 7 | | 0.476952 |
|
||
| 6 2 | 1 1 | 13 | | 0.362957 |
|
||
| 7 3 | 1 1 | 16 | | 0.362957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.213144 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.152731 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.152731 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.222546 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.222546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.176617
|
||
|
||
Printed all double excitations greater than 0.093842
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 -0.0154100826 -0.4193296796
|
||
2 0.0993962229 2.7047088108
|
||
3 0.2124886069 5.7821091213
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.969605747920752
|
||
@@ 5 2 -108.854799442358342
|
||
@@ 5 3 -108.741707058424282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -0.4193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1188 % / 0.3322 %
|
||
|
||
||T1||/||T2|| : 14.8569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.687657 |
|
||
| 7 3 | 1 1 | 16 | | 0.687657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.002915 |
|
||
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.002958 |
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004011 |
|
||
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006505 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002815 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002815 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004011 |
|
||
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006505 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005608 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.005608 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 175 | 0.003212 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010508 |
|
||
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003834 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010508 |
|
||
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003834 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | -0.002707 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004723 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002723 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003427 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006193 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.003928 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | 0.003477 |
|
||
| 7 2 3 2 | 3 1 1 1 | 18 11 | (+) 248 | 0.003305 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.005034 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.004627 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003551 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003881 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003016 |
|
||
| 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004265 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003477 |
|
||
| 5 3 1 3 | 3 2 2 1 | 9 14 | (+) 308 | 0.003305 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006228 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.004627 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.005034 |
|
||
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006787 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | -0.002707 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004723 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002723 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003427 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006193 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.003928 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.010464 |
|
||
| 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004265 |
|
||
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003730 |
|
||
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006787 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005932 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005932 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003551 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003881 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003016 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008013 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003935 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003786 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003786 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007371 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011283 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011283 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003313 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003085 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006583 |
|
||
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.002847 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.009205 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006398 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (+) 581 | 0.002721 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003603 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003958 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012059 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011181 |
|
||
| 2 1 5 2 | 1 5 1 1 | 14 9 | (+) 594 | -0.002958 |
|
||
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.004867 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012059 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (+) 620 | -0.002721 |
|
||
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003059 |
|
||
| 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.007781 |
|
||
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004334 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008013 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011283 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003935 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003786 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007371 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011283 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003313 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003786 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003085 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006583 |
|
||
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.002847 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.009205 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003603 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006398 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012059 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (+) 737 | -0.002721 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011181 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003958 |
|
||
| 5 1 3 3 | 5 5 1 1 | 12 10 | (+) 802 | -0.002958 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012059 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (+) 789 | -0.002721 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007781 |
|
||
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.004867 |
|
||
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003059 |
|
||
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004334 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006228 |
|
||
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003730 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.010464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.199548
|
||
|
||
|
||
Printed all double excitations greater than 0.002686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0643 % / 0.5189 %
|
||
|
||
||T1||/||T2|| : 13.0557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.701343 |
|
||
| 7 3 | 1 1 | 16 | | -0.701343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.025298 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.025298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199416
|
||
|
||
|
||
Printed all double excitations greater than 0.015274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0958 % / 0.7127 %
|
||
|
||
||T1||/||T2|| : 11.0766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.966905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.027972 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.027972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.199190
|
||
|
||
|
||
Printed all double excitations greater than 0.017983
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1845739764 5.0225133881
|
||
2 0.2847887609 7.7494963915
|
||
3 0.5270712217 14.3423375210
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.769621688834746
|
||
@@ 6 2 -108.669406904376331
|
||
@@ 6 3 -108.427124443527561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2801 %
|
||
|
||
Double Excitation Contribution : 5.7199 %
|
||
|
||
||T1||/||T2|| : 4.0599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.964182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073069 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.120135 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.057633 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.060950 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | 370 | 0.049861 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.047966 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.057901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.194196
|
||
|
||
Printed all double excitations greater than 0.047833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8071 %
|
||
|
||
Double Excitation Contribution : 4.1929 %
|
||
|
||
||T1||/||T2|| : 4.7802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.972266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.048741 |
|
||
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | 0.047317 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.053019 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.062539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.195762
|
||
|
||
Printed all double excitations greater than 0.040953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.3287 %
|
||
|
||
Double Excitation Contribution : 48.6713 %
|
||
|
||
||T1||/||T2|| : 1.0269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.694445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.520835 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.191499 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.150565 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.335920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.143288
|
||
|
||
Printed all double excitations greater than 0.139530
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1317047563 3.5838687259
|
||
2 0.2298037825 6.2532790183
|
||
3 0.5562372382 15.1359852012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.822490908978693
|
||
@@ 6 2 -108.724391882782925
|
||
@@ 6 3 -108.397958427052643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0952 % / 0.8868 %
|
||
|
||
||T1||/||T2|| : 10.0419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.977352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022102 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025553 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.030217 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.034778 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.021213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.199016
|
||
|
||
|
||
Printed all double excitations greater than 0.019819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0774 % / 0.8146 %
|
||
|
||
||T1||/||T2|| : 10.5410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.978432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024754 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.021543 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.023905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199106
|
||
|
||
|
||
Printed all double excitations greater than 0.018889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1067 % / 11.3254 %
|
||
|
||
||T1||/||T2|| : 2.7834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.927545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.089021 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.074989 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.136784 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.102265 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.233273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.188221
|
||
|
||
|
||
Printed all double excitations greater than 0.067623
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1845739764 5.0225133881
|
||
2 0.2847887609 7.7494963915
|
||
3 0.5270712217 14.3423375210
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.769621688834746
|
||
@@ 7 2 -108.669406904376331
|
||
@@ 7 3 -108.427124443527546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2801 %
|
||
|
||
Double Excitation Contribution : 5.7199 %
|
||
|
||
||T1||/||T2|| : 4.0599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.964182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073069 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.060950 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.057633 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.120135 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | 477 | 0.049861 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.047966 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.194196
|
||
|
||
Printed all double excitations greater than 0.047833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8071 %
|
||
|
||
Double Excitation Contribution : 4.1929 %
|
||
|
||
||T1||/||T2|| : 4.7802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.972266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.048741 |
|
||
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | 0.047317 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.053019 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.062539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.195762
|
||
|
||
Printed all double excitations greater than 0.040953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.3287 %
|
||
|
||
Double Excitation Contribution : 48.6713 %
|
||
|
||
||T1||/||T2|| : 1.0269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.694445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.191499 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.520835 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.150565 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.335920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.143288
|
||
|
||
Printed all double excitations greater than 0.139530
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1317047563 3.5838687259
|
||
2 0.2298037825 6.2532790183
|
||
3 0.5562372382 15.1359852012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.822490908978679
|
||
@@ 7 2 -108.724391882782925
|
||
@@ 7 3 -108.397958427052643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0952 % / 0.8868 %
|
||
|
||
||T1||/||T2|| : 10.0419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.977352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022102 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.034778 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.030217 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025553 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.021213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.199016
|
||
|
||
|
||
Printed all double excitations greater than 0.019819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0774 % / 0.8146 %
|
||
|
||
||T1||/||T2|| : 10.5410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.978432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024754 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.021543 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.023905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199106
|
||
|
||
|
||
Printed all double excitations greater than 0.018889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1067 % / 11.3254 %
|
||
|
||
||T1||/||T2|| : 2.7834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.927545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.089021 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.136784 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.074989 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.102265 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.233273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.188221
|
||
|
||
|
||
Printed all double excitations greater than 0.067623
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1803807508 4.9084099129
|
||
2 0.2033578843 5.5336495228
|
||
3 0.8723196077 23.7370239997
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.773814914520997
|
||
@@ 8 2 -108.750837780937957
|
||
@@ 8 3 -108.081876057549039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5159 %
|
||
|
||
Double Excitation Contribution : 3.4841 %
|
||
|
||
||T1||/||T2|| : 5.2632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.691385 |
|
||
| 7 2 | 1 1 | 3 | | -0.691385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.052607 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.046649 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.046649 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.052607 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.039405 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.045363 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.045363 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.039405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.196485
|
||
|
||
Printed all double excitations greater than 0.037332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7350 %
|
||
|
||
Double Excitation Contribution : 5.2650 %
|
||
|
||
||T1||/||T2|| : 4.2418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.684986 |
|
||
| 7 2 | 1 1 | 3 | | 0.684986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.055714 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.058503 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.058503 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.055714 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.069058 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.069058 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.056309 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.056309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.194664
|
||
|
||
Printed all double excitations greater than 0.045891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5452 %
|
||
|
||
Double Excitation Contribution : 99.4548 %
|
||
|
||
||T1||/||T2|| : 0.0740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.015437 |
|
||
| 7 2 | 2 1 | 4 | | 0.015439 |
|
||
| 8 1 | 1 2 | 2 | | 0.066673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.641782 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.641812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9103
|
||
|
||
Printed all single excitations greater than 0.014768
|
||
|
||
Printed all double excitations greater than 0.199454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0993956584 2.7046934508
|
||
2 0.1431623959 3.8956469602
|
||
3 0.7138898901 19.4259320838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.854800006827389
|
||
@@ 8 2 -108.811033269339362
|
||
@@ 8 3 -108.240305775152038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0643 % / 0.5189 %
|
||
|
||
||T1||/||T2|| : 13.0554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.701343 |
|
||
| 7 2 | 1 1 | 3 | | 0.701343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.017391 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.017391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.199416
|
||
|
||
|
||
Printed all double excitations greater than 0.015275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0763 % / 0.9171 %
|
||
|
||
||T1||/||T2|| : 9.9832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.700569 |
|
||
| 7 2 | 1 1 | 3 | | 0.700569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.022619 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.022619 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.033155 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.033155 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.021224 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.021224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199004
|
||
|
||
|
||
Printed all double excitations greater than 0.019934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7435 % / 97.6924 %
|
||
|
||
||T1||/||T2|| : 0.1261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.030759 |
|
||
| 8 1 | 1 2 | 2 | | -0.117804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.678730 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.678730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.025013
|
||
|
||
|
||
Printed all double excitations greater than 0.198430
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.9541956652757335
|
||
Iter. 1: Coupled cluster CC3 energy : -109.0419109022504358
|
||
Iter. 2: Coupled cluster CC3 energy : -109.0059228251566168
|
||
Iter. 3: Coupled cluster CC3 energy : -109.0086429743523837
|
||
Iter. 4: Coupled cluster CC3 energy : -109.0127344512098091
|
||
Iter. 5: Coupled cluster CC3 energy : -109.0150597571511923
|
||
Iter. 6: Coupled cluster CC3 energy : -109.0178387273309255
|
||
Iter. 7: Coupled cluster CC3 energy : -109.0188081251341146
|
||
Iter. 8: Coupled cluster CC3 energy : -109.0189161747526185
|
||
Iter. 9: Coupled cluster CC3 energy : -109.0189147247403980
|
||
Iter. 10: Coupled cluster CC3 energy : -109.0189224234148355
|
||
Iter. 11: Coupled cluster CC3 energy : -109.0189190582659222
|
||
Iter. 12: Coupled cluster CC3 energy : -109.0189220766425962
|
||
Iter. 13: Coupled cluster CC3 energy : -109.0189241341779081
|
||
Iter. 14: Coupled cluster CC3 energy : -109.0189260349251441
|
||
Iter. 15: Coupled cluster CC3 energy : -109.0189269857692409
|
||
Iter. 16: Coupled cluster CC3 energy : -109.0189274622936892
|
||
Iter. 17: Coupled cluster CC3 energy : -109.0189275232167034
|
||
Iter. 18: Coupled cluster CC3 energy : -109.0189274884051969
|
||
Iter. 19: Coupled cluster CC3 energy : -109.0189275164593852
|
||
Iter. 20: Coupled cluster CC3 energy : -109.0189275223553551
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.018927522355
|
||
Final 2-norm of the CC vector function: 2.30860876D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4520991108
|
||
|
||
Total RSTAR energy: -108.9541956653
|
||
|
||
Total CC3 energy: -109.0189275224
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.314063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1399335365 3.8077852244
|
||
2 0.2273306861 6.1859826420
|
||
3 0.2746868703 7.4746099643
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.878993985899584
|
||
@@ 1 2 -108.791596836263025
|
||
@@ 1 3 -108.744240652086290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4230 %
|
||
|
||
Double Excitation Contribution : 99.5770 %
|
||
|
||
||T1||/||T2|| : 0.0652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.043529 |
|
||
| 3 3 | 1 1 | 13 | | 0.043529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.406571 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.249490 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.406571 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.253454 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.253454 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.648744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.013008
|
||
|
||
Printed all double excitations greater than 0.199577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285796 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571590 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285796 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285794 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571592 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8305 %
|
||
|
||
Double Excitation Contribution : 99.1695 %
|
||
|
||
||T1||/||T2|| : 0.0915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.063330 |
|
||
| 3 3 | 1 1 | 13 | | -0.063330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.230264 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.230264 |
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.563606 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.563606 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.207091 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.207091 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.247947 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.247947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.018226
|
||
|
||
Printed all double excitations greater than 0.199168
|
||
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= 0.274687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141142 3.840673
|
||
2 0.228393 6.214902
|
||
3 0.276111 7.513368
|
||
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= 0.276111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141098 3.839468
|
||
2 0.228355 6.213862
|
||
3 0.276063 7.512068
|
||
|
||
Converged root to diff. 0.000048 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.742864100410443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4266 %
|
||
|
||
Double Excitation Contribution : 99.5734 %
|
||
|
||
||T1||/||T2|| : 0.0655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.043813 |
|
||
| 3 3 | 1 1 | 13 | | 0.043813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.406693 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.249458 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.406693 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.253079 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.253079 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.648925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.013063
|
||
|
||
Printed all double excitations greater than 0.199573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285802 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571600 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285802 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285799 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571599 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8542 %
|
||
|
||
Double Excitation Contribution : 99.1458 %
|
||
|
||
||T1||/||T2|| : 0.0928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.064249 |
|
||
| 3 3 | 1 1 | 13 | | -0.064249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.231069 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.231069 |
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.565760 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.565760 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.205994 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.205994 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.242932 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.242932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.018485
|
||
|
||
Printed all double excitations greater than 0.199144
|
||
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= 0.228355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142511 3.877922
|
||
2 0.229604 6.247853
|
||
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= 0.229604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142474 3.876903
|
||
2 0.229572 6.246971
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.789355550584048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4308 %
|
||
|
||
Double Excitation Contribution : 99.5692 %
|
||
|
||
||T1||/||T2|| : 0.0658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.044134 |
|
||
| 3 3 | 1 1 | 13 | | 0.044134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.406871 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.249416 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.406871 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.252586 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.252586 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.649142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.013126
|
||
|
||
Printed all double excitations greater than 0.199569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285810 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571611 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285810 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285805 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571607 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142474
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144912 3.943258
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144844 3.941393
|
||
|
||
Converged root to diff. 0.000069 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.874084005834689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4383 %
|
||
|
||
Double Excitation Contribution : 99.5617 %
|
||
|
||
||T1||/||T2|| : 0.0663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.044686 |
|
||
| 3 3 | 1 1 | 13 | | 0.044686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.407216 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.249319 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.407216 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.251704 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.251704 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.649505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.013241
|
||
|
||
Printed all double excitations greater than 0.199561
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1422802110 3.8716414882
|
||
2 0.2468224064 6.7163793310
|
||
3 0.3233511484 8.7988323349
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.876647311309299
|
||
@@ 1 2 -108.772105115997675
|
||
@@ 1 3 -108.695576373915003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0440 % / 99.8690 %
|
||
|
||
||T1||/||T2|| : 0.0295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.020513 |
|
||
| 3 3 | 1 1 | 13 | | 0.020513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.969656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.005897
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1549 % / 97.4172 %
|
||
|
||
||T1||/||T2|| : 0.1577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.149800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.689598 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.689598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.031164
|
||
|
||
|
||
Printed all double excitations greater than 0.197557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5832 %
|
||
|
||
Double Excitation Contribution (+/-): 16.7154 % / 82.7014 %
|
||
|
||
||T1||/||T2|| : 0.0766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.053020 |
|
||
| 3 3 | 1 1 | 13 | | -0.053020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.283261 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.237837 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.283261 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.237837 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.834213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.015273
|
||
|
||
|
||
Printed all double excitations greater than 0.199416
|
||
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= 0.323351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143715 3.910692
|
||
2 0.248563 6.763738
|
||
3 0.325234 8.850072
|
||
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= 0.325234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143658 3.909120
|
||
2 0.248495 6.761897
|
||
3 0.325158 8.848011
|
||
|
||
Converged root to diff. 0.000076 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.693769089905359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0440 % / 99.8693 %
|
||
|
||
||T1||/||T2|| : 0.0295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.020490 |
|
||
| 3 3 | 1 1 | 13 | | 0.020490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.969696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.005891
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1517 % / 97.4359 %
|
||
|
||
||T1||/||T2|| : 0.1572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.149283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.689658 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.689658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.031064
|
||
|
||
|
||
Printed all double excitations greater than 0.197573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6037 %
|
||
|
||
Double Excitation Contribution (+/-): 16.6898 % / 82.7065 %
|
||
|
||
||T1||/||T2|| : 0.0779
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.053970 |
|
||
| 3 3 | 1 1 | 13 | | -0.053970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.283013 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.237794 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.283013 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.237794 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.834346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.015540
|
||
|
||
|
||
Printed all double excitations greater than 0.199395
|
||
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= 0.248495
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145927 3.970872
|
||
2 0.251230 6.836325
|
||
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= 0.251230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145848 3.968717
|
||
2 0.251135 6.833742
|
||
|
||
Converged root to diff. 0.000095 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.767792112726923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0864 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0438 % / 99.8698 %
|
||
|
||
||T1||/||T2|| : 0.0294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.020441 |
|
||
| 3 3 | 1 1 | 13 | | 0.020441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.969763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.005878
|
||
|
||
|
||
Printed all double excitations greater than 0.199914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1454 % / 97.4681 %
|
||
|
||
||T1||/||T2|| : 0.1564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.148411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.689766 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.689766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.030897
|
||
|
||
|
||
Printed all double excitations greater than 0.197599
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.145848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148766 4.048122
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148687 4.045989
|
||
|
||
Converged root to diff. 0.000078 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.870240158139950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0436 % / 99.8704 %
|
||
|
||
||T1||/||T2|| : 0.0293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.020388 |
|
||
| 3 3 | 1 1 | 13 | | 0.020388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.969874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.005864
|
||
|
||
|
||
Printed all double excitations greater than 0.199914
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386330
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2424478470 6.5973415169
|
||
2 0.2867572797 7.8030625139
|
||
3 0.3344219170 9.1000832729
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.776479675305950
|
||
@@ 2 2 -108.732170242619503
|
||
@@ 2 3 -108.684505605312992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8525 %
|
||
|
||
Double Excitation Contribution : 95.1475 %
|
||
|
||
||T1||/||T2|| : 0.2258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.063020 |
|
||
| 6 5 | 1 1 | 11 | | -0.208912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.743041 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.255777 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.536301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.044057
|
||
|
||
Printed all double excitations greater than 0.195087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0042 %
|
||
|
||
Double Excitation Contribution : 99.9958 %
|
||
|
||
||T1||/||T2|| : 0.0065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.004580 |
|
||
| 4 3 | 1 1 | 10 | | -0.004580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.485288 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.485288 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.485288 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.485288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2779 %
|
||
|
||
Double Excitation Contribution : 99.7221 %
|
||
|
||
||T1||/||T2|| : 0.0528
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.021480 |
|
||
| 6 5 | 1 1 | 11 | | -0.046385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.428868 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.822163 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.220987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.010543
|
||
|
||
Printed all double excitations greater than 0.199722
|
||
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= 0.334422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244656 6.657421
|
||
2 0.288849 7.859993
|
||
3 0.336645 9.160564
|
||
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= 0.336645
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244564 6.654913
|
||
2 0.288762 7.857613
|
||
3 0.336552 9.158044
|
||
|
||
Converged root to diff. 0.000093 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.682375603362715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9683 %
|
||
|
||
Double Excitation Contribution : 95.0317 %
|
||
|
||
||T1||/||T2|| : 0.2286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.063546 |
|
||
| 6 5 | 1 1 | 11 | | -0.211493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.742786 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.254898 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.535909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.044579
|
||
|
||
Printed all double excitations greater than 0.194968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0041 %
|
||
|
||
Double Excitation Contribution : 99.9959 %
|
||
|
||
||T1||/||T2|| : 0.0064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.004539 |
|
||
| 4 3 | 1 1 | 10 | | -0.004539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.484911 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.484911 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484911 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.484911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2881 %
|
||
|
||
Double Excitation Contribution : 99.7119 %
|
||
|
||
||T1||/||T2|| : 0.0538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.021487 |
|
||
| 6 5 | 1 1 | 11 | | -0.047452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.427305 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.822400 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.222132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.010735
|
||
|
||
Printed all double excitations greater than 0.199712
|
||
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= 0.288762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246505 6.707733
|
||
2 0.290605 7.907762
|
||
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= 0.290605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246432 6.705768
|
||
2 0.290535 7.905865
|
||
|
||
Converged root to diff. 0.000070 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.728392338956112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.0691 %
|
||
|
||
Double Excitation Contribution : 94.9309 %
|
||
|
||
||T1||/||T2|| : 0.2311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.064003 |
|
||
| 6 5 | 1 1 | 11 | | -0.213712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.742535 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.254180 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.535559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.045029
|
||
|
||
Printed all double excitations greater than 0.194865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0041 %
|
||
|
||
Double Excitation Contribution : 99.9959 %
|
||
|
||
||T1||/||T2|| : 0.0064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.004520 |
|
||
| 4 3 | 1 1 | 10 | | -0.004520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.484585 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.484585 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484585 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.484585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199996
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.246432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248147 6.752423
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.248147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248083 6.750669
|
||
|
||
Converged root to diff. 0.000064 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.770844979151718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1556 %
|
||
|
||
Double Excitation Contribution : 94.8444 %
|
||
|
||
||T1||/||T2|| : 0.2331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.064407 |
|
||
| 6 5 | 1 1 | 11 | | -0.215594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.742360 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.253538 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.535207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.045412
|
||
|
||
Printed all double excitations greater than 0.194776
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.324968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1789037595 4.8682189352
|
||
2 0.2638565584 7.1799021862
|
||
3 0.2836080607 7.7173679046
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.840023762896607
|
||
@@ 2 2 -108.755070963982931
|
||
@@ 2 3 -108.735319461662229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1035 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3464 % / 97.5502 %
|
||
|
||
||T1||/||T2|| : 0.1056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.078491 |
|
||
| 6 5 | 1 1 | 11 | | 0.066181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.278415 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.652909 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.641282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.021009
|
||
|
||
|
||
Printed all double excitations greater than 0.198893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.3690 %
|
||
|
||
Double Excitation Contribution (+/-): 31.6405 % / 56.9904 %
|
||
|
||
||T1||/||T2|| : 0.3582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | -0.331151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.262781 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.555320 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.598525 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.327711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.067436
|
||
|
||
|
||
Printed all double excitations greater than 0.188288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0879 % / 99.8508 %
|
||
|
||
||T1||/||T2|| : 0.0248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.017502 |
|
||
| 4 3 | 1 1 | 10 | | -0.017516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.491305 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.491300 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.491430 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.491604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.004952
|
||
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
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= 0.283608
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180631 4.915209
|
||
2 0.265866 7.234584
|
||
3 0.285338 7.764446
|
||
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= 0.285338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180559 4.913258
|
||
2 0.265784 7.232348
|
||
3 0.285267 7.762517
|
||
|
||
Converged root to diff. 0.000071 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.733660257778709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0666 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3571 % / 97.5762 %
|
||
|
||
||T1||/||T2|| : 0.1038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.078873 |
|
||
| 6 5 | 1 1 | 11 | | 0.062869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.278198 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.652854 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.641120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.020656
|
||
|
||
|
||
Printed all double excitations greater than 0.198930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.5966 %
|
||
|
||
Double Excitation Contribution (+/-): 31.5045 % / 56.8990 %
|
||
|
||
||T1||/||T2|| : 0.3622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | -0.334459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.263464 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.554173 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.597116 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.326466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.068107
|
||
|
||
|
||
Printed all double excitations greater than 0.188046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0614 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0877 % / 99.8509 %
|
||
|
||
||T1||/||T2|| : 0.0248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.017509 |
|
||
| 4 3 | 1 1 | 10 | | -0.017527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.491189 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.491143 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.491361 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.491579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.004955
|
||
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
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= 0.265784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181353 4.934866
|
||
2 0.266706 7.257448
|
||
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= 0.266706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181315 4.933837
|
||
2 0.266669 7.256430
|
||
|
||
Converged root to diff. 0.000037 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.752258613837128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0521 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3627 % / 97.5852 %
|
||
|
||
||T1||/||T2|| : 0.1031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.079050 |
|
||
| 6 5 | 1 1 | 11 | | 0.061478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.278124 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.652856 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.641004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.020514
|
||
|
||
|
||
Printed all double excitations greater than 0.198945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.7064 %
|
||
|
||
Double Excitation Contribution (+/-): 31.4396 % / 56.8539 %
|
||
|
||
||T1||/||T2|| : 0.3641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | -0.336041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.263743 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.553623 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.596469 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.325849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.068429
|
||
|
||
|
||
Printed all double excitations greater than 0.187929
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181315
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184617 5.023677
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.184617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184493 5.020307
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.184493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184498 5.020435
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.834429937631697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9933 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3840 % / 97.6227 %
|
||
|
||
||T1||/||T2|| : 0.1002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.079776 |
|
||
| 6 5 | 1 1 | 11 | | 0.055472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.277689 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.652858 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.640520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.019933
|
||
|
||
|
||
Printed all double excitations greater than 0.199004
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386330
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2424478470 6.5973415169
|
||
2 0.2867572797 7.8030625138
|
||
3 0.3344219170 9.1000832727
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.776479675308934
|
||
@@ 3 2 -108.732170242623752
|
||
@@ 3 3 -108.684505605319146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8525 %
|
||
|
||
Double Excitation Contribution : 95.1475 %
|
||
|
||
||T1||/||T2|| : 0.2258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.063020 |
|
||
| 7 5 | 1 1 | 11 | | -0.208912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.255777 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.743041 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.536301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.044057
|
||
|
||
Printed all double excitations greater than 0.195087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0042 %
|
||
|
||
Double Excitation Contribution : 99.9958 %
|
||
|
||
||T1||/||T2|| : 0.0065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | 0.004580 |
|
||
| 4 2 | 1 1 | 5 | | -0.004580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.485288 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.485288 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.485288 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.485288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2779 %
|
||
|
||
Double Excitation Contribution : 99.7221 %
|
||
|
||
||T1||/||T2|| : 0.0528
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.021480 |
|
||
| 7 5 | 1 1 | 11 | | -0.046385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.428868 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.220987 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.822163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.010543
|
||
|
||
Printed all double excitations greater than 0.199722
|
||
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= 0.334422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244656 6.657421
|
||
2 0.288849 7.859993
|
||
3 0.336645 9.160564
|
||
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= 0.336645
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244564 6.654913
|
||
2 0.288762 7.857613
|
||
3 0.336552 9.158044
|
||
|
||
Converged root to diff. 0.000093 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.682375603362615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9683 %
|
||
|
||
Double Excitation Contribution : 95.0317 %
|
||
|
||
||T1||/||T2|| : 0.2286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.063546 |
|
||
| 7 5 | 1 1 | 11 | | -0.211493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.254898 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.742786 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.535909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.044579
|
||
|
||
Printed all double excitations greater than 0.194968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0041 %
|
||
|
||
Double Excitation Contribution : 99.9959 %
|
||
|
||
||T1||/||T2|| : 0.0064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | 0.004539 |
|
||
| 4 2 | 1 1 | 5 | | -0.004539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.484911 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.484911 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484911 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.484911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2881 %
|
||
|
||
Double Excitation Contribution : 99.7119 %
|
||
|
||
||T1||/||T2|| : 0.0538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.021487 |
|
||
| 7 5 | 1 1 | 11 | | -0.047452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.427305 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.222132 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.822400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.010735
|
||
|
||
Printed all double excitations greater than 0.199712
|
||
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= 0.288762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246505 6.707733
|
||
2 0.290605 7.907762
|
||
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= 0.290605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246432 6.705768
|
||
2 0.290535 7.905865
|
||
|
||
Converged root to diff. 0.000070 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.728392338956098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.0691 %
|
||
|
||
Double Excitation Contribution : 94.9309 %
|
||
|
||
||T1||/||T2|| : 0.2311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.064003 |
|
||
| 7 5 | 1 1 | 11 | | -0.213712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.254180 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.742535 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.535559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.045029
|
||
|
||
Printed all double excitations greater than 0.194865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0041 %
|
||
|
||
Double Excitation Contribution : 99.9959 %
|
||
|
||
||T1||/||T2|| : 0.0064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | 0.004520 |
|
||
| 4 2 | 1 1 | 5 | | -0.004520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.484585 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.484585 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484585 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.484585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199996
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.246432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248147 6.752423
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.248147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248083 6.750669
|
||
|
||
Converged root to diff. 0.000064 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.770844979151704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1556 %
|
||
|
||
Double Excitation Contribution : 94.8444 %
|
||
|
||
||T1||/||T2|| : 0.2331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.064407 |
|
||
| 7 5 | 1 1 | 11 | | -0.215594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.253538 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.742360 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.535207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.045412
|
||
|
||
Printed all double excitations greater than 0.194776
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.324968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1789037602 4.8682189555
|
||
2 0.2638565613 7.1799022651
|
||
3 0.2836080620 7.7173679404
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.840023762150821
|
||
@@ 3 2 -108.755070961082211
|
||
@@ 3 3 -108.735319460345863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1035 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3464 % / 97.5502 %
|
||
|
||
||T1||/||T2|| : 0.1056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.078491 |
|
||
| 7 5 | 1 1 | 11 | | -0.066181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.278415 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.652909 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.641282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.021009
|
||
|
||
|
||
Printed all double excitations greater than 0.198893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.3690 %
|
||
|
||
Double Excitation Contribution (+/-): 31.6405 % / 56.9905 %
|
||
|
||
||T1||/||T2|| : 0.3582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | -0.331151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.598525 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.262781 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.555320 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.327711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.067436
|
||
|
||
|
||
Printed all double excitations greater than 0.188288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0879 % / 99.8508 %
|
||
|
||
||T1||/||T2|| : 0.0248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | -0.017504 |
|
||
| 4 2 | 1 1 | 5 | | 0.017514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.491336 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.491339 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.491542 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.491424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.004952
|
||
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
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= 0.283608
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180631 4.915209
|
||
2 0.265866 7.234584
|
||
3 0.285338 7.764446
|
||
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= 0.285338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180559 4.913258
|
||
2 0.265784 7.232348
|
||
3 0.285267 7.762517
|
||
|
||
Converged root to diff. 0.000071 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.733660257569838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0666 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3571 % / 97.5762 %
|
||
|
||
||T1||/||T2|| : 0.1038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.078873 |
|
||
| 7 5 | 1 1 | 11 | | -0.062869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.278198 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.652854 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.641120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.020656
|
||
|
||
|
||
Printed all double excitations greater than 0.198930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.5966 %
|
||
|
||
Double Excitation Contribution (+/-): 31.5045 % / 56.8990 %
|
||
|
||
||T1||/||T2|| : 0.3622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | -0.334459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.597116 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.263464 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.554173 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.326466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.068107
|
||
|
||
|
||
Printed all double excitations greater than 0.188046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0614 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0877 % / 99.8509 %
|
||
|
||
||T1||/||T2|| : 0.0248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | -0.017512 |
|
||
| 4 2 | 1 1 | 5 | | 0.017524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.491199 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.491230 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.491496 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.491348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.004955
|
||
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
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= 0.265784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181353 4.934866
|
||
2 0.266706 7.257448
|
||
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= 0.266706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181315 4.933837
|
||
2 0.266669 7.256430
|
||
|
||
Converged root to diff. 0.000037 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.752258613710296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0521 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3627 % / 97.5852 %
|
||
|
||
||T1||/||T2|| : 0.1031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.079050 |
|
||
| 7 5 | 1 1 | 11 | | -0.061478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.278124 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.652856 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.641004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.020514
|
||
|
||
|
||
Printed all double excitations greater than 0.198945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.7064 %
|
||
|
||
Double Excitation Contribution (+/-): 31.4396 % / 56.8539 %
|
||
|
||
||T1||/||T2|| : 0.3641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | -0.336041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.596469 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.263743 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.553623 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.325849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.068429
|
||
|
||
|
||
Printed all double excitations greater than 0.187929
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181315
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184617 5.023677
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.184617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184493 5.020307
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.184493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184498 5.020435
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.834429937632308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9933 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3840 % / 97.6227 %
|
||
|
||
||T1||/||T2|| : 0.1002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.079776 |
|
||
| 7 5 | 1 1 | 11 | | -0.055472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.277689 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.652858 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.640520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.019933
|
||
|
||
|
||
Printed all double excitations greater than 0.199004
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.328647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2269289863 6.1750518350
|
||
2 0.2741440048 7.4598378428
|
||
3 0.2917989083 7.9402522051
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.791998536038761
|
||
@@ 4 2 -108.744783517580728
|
||
@@ 4 3 -108.727128614082403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.496139 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496139 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.496139 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.496139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4420 %
|
||
|
||
Double Excitation Contribution : 99.5580 %
|
||
|
||
||T1||/||T2|| : 0.0666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.046197 |
|
||
| 3 2 | 1 1 | 3 | | 0.046197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.304490 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.596239 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.229618 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.229619 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.596240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.013297
|
||
|
||
Printed all double excitations greater than 0.199557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2036 %
|
||
|
||
Double Excitation Contribution : 99.7964 %
|
||
|
||
||T1||/||T2|| : 0.0452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.031469 |
|
||
| 3 2 | 1 1 | 3 | | -0.031469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.246406 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.642726 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.642727 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.246406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.009025
|
||
|
||
Printed all double excitations greater than 0.199796
|
||
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= 0.291799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227935 6.202417
|
||
2 0.275501 7.496774
|
||
3 0.292965 7.971987
|
||
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= 0.292965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227903 6.201558
|
||
2 0.275460 7.495653
|
||
3 0.292928 7.970980
|
||
|
||
Converged root to diff. 0.000037 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.725999384252447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.496144 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496144 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.496144 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.496144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4544 %
|
||
|
||
Double Excitation Contribution : 99.5456 %
|
||
|
||
||T1||/||T2|| : 0.0676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.046852 |
|
||
| 3 2 | 1 1 | 3 | | 0.046851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.303137 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.594473 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.234438 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.234438 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.594473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.013481
|
||
|
||
Printed all double excitations greater than 0.199545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2008 %
|
||
|
||
Double Excitation Contribution : 99.7992 %
|
||
|
||
||T1||/||T2|| : 0.0449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.031254 |
|
||
| 3 2 | 1 1 | 3 | | -0.031254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.251402 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.641217 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.641217 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.251401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.008963
|
||
|
||
Printed all double excitations greater than 0.199799
|
||
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= 0.275460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.228372 6.214315
|
||
2 0.276083 7.512613
|
||
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= 0.276083
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.228355 6.213862
|
||
2 0.276062 7.512029
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.742865544131860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.496147 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496147 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.496147 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.496147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4601 %
|
||
|
||
Double Excitation Contribution : 99.5399 %
|
||
|
||
||T1||/||T2|| : 0.0680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.047155 |
|
||
| 3 2 | 1 1 | 3 | | 0.047155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.302390 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.593622 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.236847 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.236847 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.593622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.013567
|
||
|
||
Printed all double excitations greater than 0.199539
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.228355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229603 6.247818
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.229603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229571 6.246941
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.789356658363843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.496154 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496154 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.496154 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.496154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1429701419 3.8904154607
|
||
2 0.1958490212 5.3293229641
|
||
3 0.3158381976 8.5943945441
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.875957380494071
|
||
@@ 4 2 -108.823078501116115
|
||
@@ 4 3 -108.703089324715990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0440 % / 99.8692 %
|
||
|
||
||T1||/||T2|| : 0.0295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.020492 |
|
||
| 3 2 | 1 1 | 3 | | 0.020492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489242 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.480441 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.480441 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.005891
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1631 % / 99.6101 %
|
||
|
||
||T1||/||T2|| : 0.0477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.033615 |
|
||
| 3 2 | 1 1 | 3 | | -0.033615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.505027 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.459730 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.459730 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.505027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.009523
|
||
|
||
|
||
Printed all double excitations greater than 0.199773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9138 %
|
||
|
||
Double Excitation Contribution (+/-): 12.0225 % / 87.0636 %
|
||
|
||
||T1||/||T2|| : 0.0960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.066275 |
|
||
| 3 2 | 1 1 | 3 | | 0.066275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.364322 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.356113 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.239338 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.216654 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.423081 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.423077 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.239337 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.216651 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.356110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.019119
|
||
|
||
|
||
Printed all double excitations greater than 0.199084
|
||
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= 0.315838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143944 3.916902
|
||
2 0.197047 5.361934
|
||
3 0.317010 8.626283
|
||
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= 0.317010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143908 3.915930
|
||
2 0.197004 5.360756
|
||
3 0.316969 8.625170
|
||
|
||
Converged root to diff. 0.000041 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.701958335654609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0867 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0440 % / 99.8693 %
|
||
|
||
||T1||/||T2|| : 0.0295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.020485 |
|
||
| 3 2 | 1 1 | 3 | | 0.020485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489233 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.480471 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.480471 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.005890
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1611 % / 99.6122 %
|
||
|
||
||T1||/||T2|| : 0.0477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.033610 |
|
||
| 3 2 | 1 1 | 3 | | -0.033610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.504703 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.460219 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.460219 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.504703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.009522
|
||
|
||
|
||
Printed all double excitations greater than 0.199773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9319 %
|
||
|
||
Double Excitation Contribution (+/-): 12.0103 % / 87.0579 %
|
||
|
||
||T1||/||T2|| : 0.0970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.066941 |
|
||
| 3 2 | 1 1 | 3 | | 0.066941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.362487 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.357138 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.239190 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.216881 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.422921 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.422919 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.239188 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.216880 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.357135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.019307
|
||
|
||
|
||
Printed all double excitations greater than 0.199066
|
||
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= 0.197004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147377 4.010338
|
||
2 0.201243 5.476092
|
||
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= 0.201243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147259 4.007122
|
||
2 0.201101 5.472225
|
||
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= 0.201101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147263 4.007230
|
||
2 0.201105 5.472354
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.817822211308979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0862 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0437 % / 99.8701 %
|
||
|
||
||T1||/||T2|| : 0.0294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.020413 |
|
||
| 3 2 | 1 1 | 3 | | 0.020413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489093 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.480731 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.480731 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.005870
|
||
|
||
|
||
Printed all double excitations greater than 0.199914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1540 % / 99.6192 %
|
||
|
||
||T1||/||T2|| : 0.0477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.033623 |
|
||
| 3 2 | 1 1 | 3 | | -0.033623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.503526 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.461991 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.461991 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.503526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.009525
|
||
|
||
|
||
Printed all double excitations greater than 0.199773
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148728 4.047107
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148689 4.046035
|
||
|
||
Converged root to diff. 0.000039 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.870238467557783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0437 % / 99.8703 %
|
||
|
||
||T1||/||T2|| : 0.0293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.020392 |
|
||
| 3 2 | 1 1 | 3 | | 0.020392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489048 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.480821 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.480821 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.005865
|
||
|
||
|
||
Printed all double excitations greater than 0.199914
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.585551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 -0.1089654261 -2.9651000764
|
||
2 0.0645260188 1.7558422898
|
||
3 0.3214157031 8.7461661868
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.127892948500403
|
||
@@ 5 2 -108.954401503531301
|
||
@@ 5 3 -108.697511819304367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -2.9651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6071 %
|
||
|
||
Double Excitation Contribution : 3.3929 %
|
||
|
||
||T1||/||T2|| : 5.3361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.688341 |
|
||
| 7 3 | 1 1 | 16 | | -0.688341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.054190 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.056162 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | 0.056162 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.054190 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.057437 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.057437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196578
|
||
|
||
Printed all double excitations greater than 0.036839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1586 %
|
||
|
||
Double Excitation Contribution : 2.8414 %
|
||
|
||
||T1||/||T2|| : 5.8476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.696655 |
|
||
| 7 3 | 1 1 | 16 | | 0.696655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.038191 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.038191 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.077229 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.077229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.197138
|
||
|
||
Printed all double excitations greater than 0.033713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5992 %
|
||
|
||
Double Excitation Contribution : 6.4008 %
|
||
|
||
||T1||/||T2|| : 3.8240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.952041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 1 | 15 1 | 15 | 0.069106 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.119641 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.060619 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.060619 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.070650 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.070650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.193493
|
||
|
||
Printed all double excitations greater than 0.050599
|
||
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= 0.321416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.063531 1.728755
|
||
2 0.115369 3.139353
|
||
3 0.362254 9.857423
|
||
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= 0.362254
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.045685 1.243151
|
||
2 0.109490 2.979368
|
||
3 0.356405 9.698275
|
||
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= 0.356405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.048381 1.316507
|
||
2 0.110365 3.003179
|
||
3 0.357252 9.721316
|
||
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= 0.357252
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.047994 1.305979
|
||
2 0.110239 2.999767
|
||
3 0.357131 9.718017
|
||
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= 0.357131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.048046 1.307393
|
||
2 0.110257 3.000247
|
||
3 0.357146 9.718447
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 6 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.661781139520230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0144 %
|
||
|
||
Double Excitation Contribution : 2.9856 %
|
||
|
||
||T1||/||T2|| : 5.7004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.231579 |
|
||
| 6 2 | 1 1 | 13 | | -0.671657 |
|
||
| 7 3 | 1 1 | 16 | | -0.671657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.034952 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.036428 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | 0.036428 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.034952 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063222 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.196992
|
||
|
||
Printed all double excitations greater than 0.034558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9917 %
|
||
|
||
Double Excitation Contribution : 3.0083 %
|
||
|
||
||T1||/||T2|| : 5.6781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.695819 |
|
||
| 7 3 | 1 1 | 16 | | 0.695819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039116 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039116 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.077885 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.077885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.196969
|
||
|
||
Printed all double excitations greater than 0.034689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7228 %
|
||
|
||
Double Excitation Contribution : 7.2772 %
|
||
|
||
||T1||/||T2|| : 3.5695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.928776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 1 | 15 1 | 15 | 0.062657 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.132164 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.057464 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.062429 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.062429 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.057464 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.082614 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.082614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.192585
|
||
|
||
Printed all double excitations greater than 0.053952
|
||
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= 0.110257
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128664 3.501126
|
||
2 0.139186 3.787455
|
||
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= 0.139186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121784 3.313915
|
||
2 0.136442 3.712774
|
||
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= 0.136442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122458 3.332251
|
||
2 0.136705 3.719927
|
||
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= 0.136705
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122402 3.330716
|
||
2 0.136680 3.719255
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.882247423897113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9365 %
|
||
|
||
Double Excitation Contribution : 3.0635 %
|
||
|
||
||T1||/||T2|| : 5.6251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.372604 |
|
||
| 6 2 | 1 1 | 13 | | -0.639750 |
|
||
| 7 3 | 1 1 | 16 | | -0.639750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.042323 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.036709 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.036709 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.064080 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.196913
|
||
|
||
Printed all double excitations greater than 0.035006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7961 %
|
||
|
||
Double Excitation Contribution : 3.2039 %
|
||
|
||
||T1||/||T2|| : 5.4966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.694922 |
|
||
| 7 3 | 1 1 | 16 | | 0.694922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039553 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.036490 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.036490 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039553 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.077820 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.077820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.196770
|
||
|
||
Printed all double excitations greater than 0.035799
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.122402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125838 3.424221
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125023 3.402058
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125218 3.407345
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125177 3.406246
|
||
|
||
Converged root to diff. 0.000040 for root 1 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.893750280272442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9260 %
|
||
|
||
Double Excitation Contribution : 3.0740 %
|
||
|
||
||T1||/||T2|| : 5.6153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.378819 |
|
||
| 6 2 | 1 1 | 13 | | -0.637930 |
|
||
| 7 3 | 1 1 | 16 | | -0.637930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 1 | 15 1 | 15 | 0.035292 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.042980 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.036819 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.036819 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.064050 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196902
|
||
|
||
Printed all double excitations greater than 0.035065
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.212489
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0100337694 0.2730327535
|
||
2 0.0695436337 1.8923785364
|
||
3 0.1970067548 5.3608264979
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.008893752981606
|
||
@@ 5 2 -108.949383888638536
|
||
@@ 5 3 -108.821920767514683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.2730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1183 % / 0.3924 %
|
||
|
||
||T1||/||T2|| : 13.9579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.693178 |
|
||
| 7 3 | 1 1 | 16 | | 0.693178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003664 |
|
||
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006628 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003664 |
|
||
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006628 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005964 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.005964 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 175 | 0.002969 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010072 |
|
||
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003737 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010072 |
|
||
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003737 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006598 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004771 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003566 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006541 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004492 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008582 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008012 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003751 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003838 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003099 |
|
||
| 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004324 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008012 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008582 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.006598 |
|
||
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006810 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004771 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003566 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006541 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004492 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011461 |
|
||
| 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004324 |
|
||
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003911 |
|
||
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006810 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005725 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005725 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003751 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003838 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003099 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008243 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.004288 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003805 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003805 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007839 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.012004 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.012004 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003830 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003250 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006618 |
|
||
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.002877 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.009251 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006732 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003751 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004146 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012826 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013878 |
|
||
| 2 1 5 2 | 1 5 1 1 | 14 9 | (+) 594 | -0.002928 |
|
||
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.005043 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012826 |
|
||
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003192 |
|
||
| 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.008129 |
|
||
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004580 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008243 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.012004 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.004288 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003805 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007839 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.012004 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003830 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003805 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003250 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006618 |
|
||
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.002877 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.009251 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003751 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006732 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012826 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013878 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004146 |
|
||
| 5 1 3 3 | 5 5 1 1 | 12 10 | (+) 802 | -0.002928 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012826 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008129 |
|
||
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.005043 |
|
||
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003192 |
|
||
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004580 |
|
||
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003911 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199489
|
||
|
||
|
||
Printed all double excitations greater than 0.002858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0748 % / 0.3868 %
|
||
|
||
||T1||/||T2|| : 14.6851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.703483 |
|
||
| 7 3 | 1 1 | 16 | | -0.703483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014710 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199538
|
||
|
||
|
||
Printed all double excitations greater than 0.013588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0882 % / 0.6572 %
|
||
|
||
||T1||/||T2|| : 11.5396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.969138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.017358 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.024188 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.024188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.199253
|
||
|
||
|
||
Printed all double excitations greater than 0.017267
|
||
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= 0.197007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.009895 0.269253
|
||
2 0.070552 1.919807
|
||
3 0.197467 5.373349
|
||
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= 0.197467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.009899 0.269377
|
||
2 0.070523 1.919023
|
||
3 0.197453 5.372982
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.821474053595125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.2694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1180 % / 0.3923 %
|
||
|
||
||T1||/||T2|| : 13.9626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.693064 |
|
||
| 7 3 | 1 1 | 16 | | 0.693064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.002872 |
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003667 |
|
||
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006634 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003667 |
|
||
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006634 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005955 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.005955 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 175 | 0.002982 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010091 |
|
||
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003749 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010091 |
|
||
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003749 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006581 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004769 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003563 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006540 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004479 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008574 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008006 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003746 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003837 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003098 |
|
||
| 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004326 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008006 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008574 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.006581 |
|
||
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006815 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004769 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003563 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006540 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004479 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011444 |
|
||
| 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004326 |
|
||
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003909 |
|
||
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006815 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005726 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005726 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003746 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003837 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003098 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008248 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.004284 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003809 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003809 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007838 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.012000 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.012000 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003829 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003249 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006625 |
|
||
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.002872 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.009227 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006732 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003744 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004140 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012822 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013883 |
|
||
| 2 1 5 2 | 1 5 1 1 | 14 9 | (+) 594 | -0.002932 |
|
||
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.005042 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012822 |
|
||
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003190 |
|
||
| 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.008126 |
|
||
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004579 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008248 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.012000 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.004284 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003809 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007838 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.012000 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003829 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003809 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003249 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006625 |
|
||
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.002872 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.009227 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003744 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006732 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012822 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013883 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004140 |
|
||
| 5 1 3 3 | 5 5 1 1 | 12 10 | (+) 802 | -0.002932 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012822 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008126 |
|
||
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.005042 |
|
||
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003190 |
|
||
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004579 |
|
||
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003909 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199489
|
||
|
||
|
||
Printed all double excitations greater than 0.002857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0745 % / 0.3875 %
|
||
|
||
||T1||/||T2|| : 14.6776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.703470 |
|
||
| 7 3 | 1 1 | 16 | | -0.703470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014709 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199537
|
||
|
||
|
||
Printed all double excitations greater than 0.013595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0881 % / 0.6577 %
|
||
|
||
||T1||/||T2|| : 11.5358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.969045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.017356 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.024224 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.024224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199253
|
||
|
||
|
||
Printed all double excitations greater than 0.017273
|
||
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= 0.070523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.008901 0.242195
|
||
2 0.077805 2.117171
|
||
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= 0.077805
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.008939 0.243238
|
||
2 0.077434 2.107075
|
||
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= 0.077434
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.008936 0.243165
|
||
2 0.077452 2.107589
|
||
|
||
Converged root to diff. -0.000019 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.941475048118804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.2432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4924 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1164 % / 0.3911 %
|
||
|
||
||T1||/||T2|| : 14.0006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.692210 |
|
||
| 7 3 | 1 1 | 16 | | 0.692210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.002981 |
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003696 |
|
||
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006686 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002850 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002850 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003696 |
|
||
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006686 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005903 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.005903 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 175 | 0.003086 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010224 |
|
||
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003803 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010224 |
|
||
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003803 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006386 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004765 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003552 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006546 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004387 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008576 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008015 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003723 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003837 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003091 |
|
||
| 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004343 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008015 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008576 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.006386 |
|
||
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006855 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004765 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003552 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006546 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004387 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011338 |
|
||
| 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004343 |
|
||
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003899 |
|
||
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006855 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005745 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005745 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003723 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003837 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003091 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008283 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.004260 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003835 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003835 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007813 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011966 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011966 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003808 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003249 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006675 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.009063 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006735 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003706 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004127 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012788 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013755 |
|
||
| 2 1 5 2 | 1 5 1 1 | 14 9 | (+) 594 | -0.002956 |
|
||
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.005031 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012788 |
|
||
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003184 |
|
||
| 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.008107 |
|
||
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004571 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008283 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011966 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.004260 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003835 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007813 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011966 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003808 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003835 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003249 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006675 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.009063 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003706 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006735 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012788 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013755 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004127 |
|
||
| 5 1 3 3 | 5 5 1 1 | 12 10 | (+) 802 | -0.002956 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012788 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008107 |
|
||
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.005031 |
|
||
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003184 |
|
||
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004571 |
|
||
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003899 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199492
|
||
|
||
|
||
Printed all double excitations greater than 0.002850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0726 % / 0.3931 %
|
||
|
||
||T1||/||T2|| : 14.6185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.703376 |
|
||
| 7 3 | 1 1 | 16 | | -0.703376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014709 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199534
|
||
|
||
|
||
Printed all double excitations greater than 0.013649
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.008936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.008502 0.231342
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.008502
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.008499 0.231267
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.010428609917170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.2313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1155 % / 0.3904 %
|
||
|
||
||T1||/||T2|| : 14.0231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.691813 |
|
||
| 7 3 | 1 1 | 16 | | 0.691813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.003024 |
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003713 |
|
||
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006705 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002849 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002849 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003713 |
|
||
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006705 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005881 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.005881 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 175 | 0.003127 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010287 |
|
||
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003825 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010287 |
|
||
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003825 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006276 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004763 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003546 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006542 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004349 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008571 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008015 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003715 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003838 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003089 |
|
||
| 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004348 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008015 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008571 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.006276 |
|
||
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006870 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004763 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003546 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006542 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004349 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011280 |
|
||
| 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004348 |
|
||
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003893 |
|
||
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006870 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005754 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005754 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003715 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003838 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003089 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008296 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.004248 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003845 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003845 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007802 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011950 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011950 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003797 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003247 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006695 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.008976 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006728 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003687 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004120 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012773 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013683 |
|
||
| 2 1 5 2 | 1 5 1 1 | 14 9 | (+) 594 | -0.002964 |
|
||
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.005026 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012773 |
|
||
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003178 |
|
||
| 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.008097 |
|
||
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004566 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008296 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011950 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.004248 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003845 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007802 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011950 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003797 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003845 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003247 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006695 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.008976 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003687 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006728 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012773 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013683 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004120 |
|
||
| 5 1 3 3 | 5 5 1 1 | 12 10 | (+) 802 | -0.002964 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012773 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008097 |
|
||
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.005026 |
|
||
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003178 |
|
||
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004566 |
|
||
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003893 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199493
|
||
|
||
|
||
Printed all double excitations greater than 0.002845
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.527071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1139439230 3.1005718680
|
||
2 0.2135077909 5.8098425292
|
||
3 0.4608059702 12.5391683015
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.904983599323998
|
||
@@ 6 2 -108.805419731484605
|
||
@@ 6 3 -108.558121552148918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9159 %
|
||
|
||
Double Excitation Contribution : 3.0841 %
|
||
|
||
||T1||/||T2|| : 5.6057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.981603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.062483 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.062120 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.045712 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.040289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196892
|
||
|
||
Printed all double excitations greater than 0.035123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8432 %
|
||
|
||
Double Excitation Contribution : 3.1568 %
|
||
|
||
||T1||/||T2|| : 5.5388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.980267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.058892 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.055015 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.050440 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.035910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.196818
|
||
|
||
Printed all double excitations greater than 0.035534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.9515 %
|
||
|
||
Double Excitation Contribution : 66.0485 %
|
||
|
||
||T1||/||T2|| : 0.7170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.570258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.614332 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.252677 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.195186 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.378303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.116536
|
||
|
||
Printed all double excitations greater than 0.162540
|
||
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= 0.460806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122632 3.336977
|
||
2 0.221157 6.017993
|
||
3 0.464929 12.651367
|
||
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= 0.464929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122137 3.323518
|
||
2 0.220714 6.005923
|
||
3 0.464687 12.644780
|
||
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= 0.464687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122165 3.324274
|
||
2 0.220739 6.006602
|
||
3 0.464705 12.645268
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.554222458329122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7342 %
|
||
|
||
Double Excitation Contribution : 3.2658 %
|
||
|
||
||T1||/||T2|| : 5.4425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.980733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.064090 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.068387 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.045355 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.042442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.196707
|
||
|
||
Printed all double excitations greater than 0.036143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7986 %
|
||
|
||
Double Excitation Contribution : 3.2014 %
|
||
|
||
||T1||/||T2|| : 5.4988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.980035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.058582 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.055720 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.049993 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.036224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.196773
|
||
|
||
Printed all double excitations greater than 0.035785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.8267 %
|
||
|
||
Double Excitation Contribution : 65.1733 %
|
||
|
||
||T1||/||T2|| : 0.7310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.576981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.609851 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.248517 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.193524 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.378020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.118028
|
||
|
||
Printed all double excitations greater than 0.161460
|
||
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= 0.220739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144318 3.927093
|
||
2 0.241384 6.568383
|
||
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= 0.241384
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142868 3.887637
|
||
2 0.239982 6.530235
|
||
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= 0.239982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142964 3.890254
|
||
2 0.240079 6.532881
|
||
|
||
Converged root to diff. -0.000097 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.778848553658335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2018 %
|
||
|
||
Double Excitation Contribution : 3.7982 %
|
||
|
||
||T1||/||T2|| : 5.0327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.978049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.068007 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.084068 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.044021 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.048159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196165
|
||
|
||
Printed all double excitations greater than 0.038978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6719 %
|
||
|
||
Double Excitation Contribution : 3.3281 %
|
||
|
||
||T1||/||T2|| : 5.3896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.979282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.057526 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.057092 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.048597 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.036831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196644
|
||
|
||
Printed all double excitations greater than 0.036486
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149296 4.062539
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.149296
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148914 4.052152
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148914
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148936 4.052754
|
||
|
||
Converged root to diff. -0.000022 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.869991557977158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0292 %
|
||
|
||
Double Excitation Contribution : 3.9708 %
|
||
|
||
||T1||/||T2|| : 4.9177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.977133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069084 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.088572 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.041288 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.043489 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.049912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.195989
|
||
|
||
Printed all double excitations greater than 0.039854
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.556237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0791835796 2.1546948089
|
||
2 0.1784048113 4.8546418664
|
||
3 0.4844542684 13.1826712288
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.939743942707310
|
||
@@ 6 2 -108.840522711012468
|
||
@@ 6 3 -108.534473253982938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1511 % / 0.6106 %
|
||
|
||
||T1||/||T2|| : 11.4149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.985406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026679 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.019183 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.021177 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021978 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.018901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.017454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0883 % / 0.6936 %
|
||
|
||
||T1||/||T2|| : 11.2649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.983785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.030868 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018115 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.029302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199217
|
||
|
||
|
||
Printed all double excitations greater than 0.017685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.3902 %
|
||
|
||
Double Excitation Contribution (+/-): 7.9681 % / 78.6417 %
|
||
|
||
||T1||/||T2|| : 0.3932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | -0.118030 |
|
||
| 6 1 | 1 1 | 1 | | 0.334648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.667047 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | -0.195524 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.212800 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.503704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.073185
|
||
|
||
|
||
Printed all double excitations greater than 0.186129
|
||
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= 0.484454
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.086880 2.364138
|
||
2 0.185001 5.034146
|
||
3 0.490841 13.356471
|
||
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= 0.490841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.086260 2.347262
|
||
2 0.184466 5.019576
|
||
3 0.490309 13.341983
|
||
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= 0.490309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.086311 2.348650
|
||
2 0.184510 5.020768
|
||
3 0.490356 13.343273
|
||
|
||
Converged root to diff. -0.000047 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.528571263659472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1463 % / 0.6274 %
|
||
|
||
||T1||/||T2|| : 11.3246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.985139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026178 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.019621 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.018000 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.022884 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021922 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.018348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199225
|
||
|
||
|
||
Printed all double excitations greater than 0.017592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0870 % / 0.6987 %
|
||
|
||
||T1||/||T2|| : 11.2369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.983697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.030684 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018527 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.029150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199213
|
||
|
||
|
||
Printed all double excitations greater than 0.017728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.1862 %
|
||
|
||
Double Excitation Contribution (+/-): 7.6102 % / 77.2036 %
|
||
|
||
||T1||/||T2|| : 0.4231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | -0.118872 |
|
||
| 6 1 | 1 1 | 1 | | 0.362268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.655123 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.207447 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.509239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9364
|
||
|
||
|
||
Printed all single excitations greater than 0.077939
|
||
|
||
|
||
Printed all double excitations greater than 0.184189
|
||
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= 0.184510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107458 2.924079
|
||
2 0.203755 5.544468
|
||
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= 0.203755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106488 2.897699
|
||
2 0.202844 5.519655
|
||
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= 0.202844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106535 2.898958
|
||
2 0.202886 5.520822
|
||
|
||
Converged root to diff. -0.000043 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.816041040964222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1326 % / 0.6848 %
|
||
|
||
||T1||/||T2|| : 11.0151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.984272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024547 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.020821 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.020929 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.027491 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199181
|
||
|
||
|
||
Printed all double excitations greater than 0.018082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0836 % / 0.7138 %
|
||
|
||
||T1||/||T2|| : 11.1543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.983442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.029919 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.019612 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.028503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199201
|
||
|
||
|
||
Printed all double excitations greater than 0.017859
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.106535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.111037 3.021461
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.111037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.110843 3.016194
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.110843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.110851 3.016422
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.908076061185511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1296 % / 0.6983 %
|
||
|
||
||T1||/||T2|| : 10.9450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.984045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024156 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021056 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.021549 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.028390 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199170
|
||
|
||
|
||
Printed all double excitations greater than 0.018197
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.527071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1139439230 3.1005718680
|
||
2 0.2135077909 5.8098425292
|
||
3 0.4608059702 12.5391683015
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.904983599323998
|
||
@@ 7 2 -108.805419731484605
|
||
@@ 7 3 -108.558121552148918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9159 %
|
||
|
||
Double Excitation Contribution : 3.0841 %
|
||
|
||
||T1||/||T2|| : 5.6057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.981603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.062483 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.062120 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.045712 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.040289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196892
|
||
|
||
Printed all double excitations greater than 0.035123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8432 %
|
||
|
||
Double Excitation Contribution : 3.1568 %
|
||
|
||
||T1||/||T2|| : 5.5388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.980267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.058892 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.055015 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.050440 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.035910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.196818
|
||
|
||
Printed all double excitations greater than 0.035534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.9515 %
|
||
|
||
Double Excitation Contribution : 66.0485 %
|
||
|
||
||T1||/||T2|| : 0.7170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.570258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.252677 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.614332 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.195186 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.378303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.116536
|
||
|
||
Printed all double excitations greater than 0.162540
|
||
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= 0.460806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122632 3.336977
|
||
2 0.221157 6.017993
|
||
3 0.464929 12.651367
|
||
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= 0.464929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122137 3.323518
|
||
2 0.220714 6.005923
|
||
3 0.464687 12.644780
|
||
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= 0.464687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122165 3.324274
|
||
2 0.220739 6.006602
|
||
3 0.464705 12.645268
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.554222458329122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7342 %
|
||
|
||
Double Excitation Contribution : 3.2658 %
|
||
|
||
||T1||/||T2|| : 5.4425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.980733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.064090 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.068387 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.045355 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.042442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.196707
|
||
|
||
Printed all double excitations greater than 0.036143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7986 %
|
||
|
||
Double Excitation Contribution : 3.2014 %
|
||
|
||
||T1||/||T2|| : 5.4988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.980035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.058582 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.055720 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.049993 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.036224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.196773
|
||
|
||
Printed all double excitations greater than 0.035785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.8267 %
|
||
|
||
Double Excitation Contribution : 65.1733 %
|
||
|
||
||T1||/||T2|| : 0.7310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.576981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.248517 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.609851 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.193524 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.378020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.118028
|
||
|
||
Printed all double excitations greater than 0.161460
|
||
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= 0.220739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144318 3.927093
|
||
2 0.241384 6.568383
|
||
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= 0.241384
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142868 3.887637
|
||
2 0.239982 6.530235
|
||
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= 0.239982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142964 3.890254
|
||
2 0.240079 6.532881
|
||
|
||
Converged root to diff. -0.000097 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.778848553658335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2018 %
|
||
|
||
Double Excitation Contribution : 3.7982 %
|
||
|
||
||T1||/||T2|| : 5.0327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.978049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.068007 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.084068 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.044021 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.048159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196165
|
||
|
||
Printed all double excitations greater than 0.038978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6719 %
|
||
|
||
Double Excitation Contribution : 3.3281 %
|
||
|
||
||T1||/||T2|| : 5.3896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.979282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.057526 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.057092 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.048597 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.036831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196644
|
||
|
||
Printed all double excitations greater than 0.036486
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149296 4.062539
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.149296
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148914 4.052152
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148914
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148936 4.052754
|
||
|
||
Converged root to diff. -0.000022 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.869991557977144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0292 %
|
||
|
||
Double Excitation Contribution : 3.9708 %
|
||
|
||
||T1||/||T2|| : 4.9177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.977133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069084 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.041288 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.088572 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.043489 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.049912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.195989
|
||
|
||
Printed all double excitations greater than 0.039854
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.556237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0791835796 2.1546948089
|
||
2 0.1784048113 4.8546418664
|
||
3 0.4844542684 13.1826712288
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.939743942707310
|
||
@@ 7 2 -108.840522711012468
|
||
@@ 7 3 -108.534473253982938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1511 % / 0.6106 %
|
||
|
||
||T1||/||T2|| : 11.4149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.985406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026679 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.019183 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.021177 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021978 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.018901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.017454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0883 % / 0.6936 %
|
||
|
||
||T1||/||T2|| : 11.2649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.983785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.030868 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018115 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.029302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199217
|
||
|
||
|
||
Printed all double excitations greater than 0.017685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.3902 %
|
||
|
||
Double Excitation Contribution (+/-): 7.9681 % / 78.6417 %
|
||
|
||
||T1||/||T2|| : 0.3932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | -0.118030 |
|
||
| 7 1 | 1 1 | 1 | | 0.334648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.212800 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | -0.195524 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.667047 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.503704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.073185
|
||
|
||
|
||
Printed all double excitations greater than 0.186129
|
||
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= 0.484454
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.086880 2.364138
|
||
2 0.185001 5.034146
|
||
3 0.490841 13.356471
|
||
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= 0.490841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.086260 2.347262
|
||
2 0.184466 5.019576
|
||
3 0.490309 13.341983
|
||
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= 0.490309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.086311 2.348650
|
||
2 0.184510 5.020768
|
||
3 0.490356 13.343273
|
||
|
||
Converged root to diff. -0.000047 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.528571263659472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1463 % / 0.6274 %
|
||
|
||
||T1||/||T2|| : 11.3246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.985139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026178 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.019621 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.022884 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.018000 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021922 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.018348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199225
|
||
|
||
|
||
Printed all double excitations greater than 0.017592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0870 % / 0.6987 %
|
||
|
||
||T1||/||T2|| : 11.2369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.983697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.030684 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018527 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.029150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199213
|
||
|
||
|
||
Printed all double excitations greater than 0.017728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.1862 %
|
||
|
||
Double Excitation Contribution (+/-): 7.6102 % / 77.2036 %
|
||
|
||
||T1||/||T2|| : 0.4231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | -0.118872 |
|
||
| 7 1 | 1 1 | 1 | | 0.362268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.207447 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.655123 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.509239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9364
|
||
|
||
|
||
Printed all single excitations greater than 0.077939
|
||
|
||
|
||
Printed all double excitations greater than 0.184189
|
||
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= 0.184510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107458 2.924079
|
||
2 0.203755 5.544468
|
||
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= 0.203755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106488 2.897699
|
||
2 0.202844 5.519655
|
||
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= 0.202844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106535 2.898958
|
||
2 0.202886 5.520822
|
||
|
||
Converged root to diff. -0.000043 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.816041040964222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1326 % / 0.6848 %
|
||
|
||
||T1||/||T2|| : 11.0151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.984272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024547 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.020821 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.027491 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.020929 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199181
|
||
|
||
|
||
Printed all double excitations greater than 0.018082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0836 % / 0.7138 %
|
||
|
||
||T1||/||T2|| : 11.1543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.983442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.029919 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.019612 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.028503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199201
|
||
|
||
|
||
Printed all double excitations greater than 0.017859
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.106535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.111037 3.021461
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.111037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.110843 3.016194
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.110843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.110851 3.016422
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.908076061185511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1296 % / 0.6983 %
|
||
|
||
||T1||/||T2|| : 10.9450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.984045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024156 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021056 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.028390 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.021549 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199170
|
||
|
||
|
||
Printed all double excitations greater than 0.018197
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.872320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 -0.1336686541 -3.6373091042
|
||
2 -0.0815686513 -2.2195959106
|
||
3 0.6900923478 18.7783680163
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.152596176480614
|
||
@@ 8 2 -109.100496173675438
|
||
@@ 8 3 -108.328835174557454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -3.6373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2375 %
|
||
|
||
Double Excitation Contribution : 2.7625 %
|
||
|
||
||T1||/||T2|| : 5.9328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.697134 |
|
||
| 7 2 | 1 1 | 3 | | -0.697134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.037184 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.037184 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.041144 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.046712 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.046712 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.041144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.197218
|
||
|
||
Printed all double excitations greater than 0.033242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -2.2196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2912 %
|
||
|
||
Double Excitation Contribution : 3.7088 %
|
||
|
||
||T1||/||T2|| : 5.0954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.693819 |
|
||
| 7 2 | 1 1 | 3 | | 0.693819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.038919 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.038919 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.071795 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.071795 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.044360 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.044360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.196256
|
||
|
||
Printed all double excitations greater than 0.038516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3724 %
|
||
|
||
Double Excitation Contribution : 99.6276 %
|
||
|
||
||T1||/||T2|| : 0.0611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.018646 |
|
||
| 6 3 | 2 1 | 7 | | 0.013745 |
|
||
| 7 2 | 1 1 | 3 | | 0.018646 |
|
||
| 7 2 | 2 1 | 4 | | 0.013745 |
|
||
| 8 1 | 1 2 | 2 | | 0.050850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.690881 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.690882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.012205
|
||
|
||
Printed all double excitations greater than 0.199627
|
||
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= 0.690092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 -0.003684 -0.100247
|
||
2 0.030608 0.832894
|
||
3 0.728369 19.819940
|
||
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= 0.728369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 -0.022045 -0.599869
|
||
2 0.014479 0.394003
|
||
3 0.721949 19.645242
|
||
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= 0.721949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 -0.018750 -0.510213
|
||
2 0.017366 0.472553
|
||
3 0.723069 19.675719
|
||
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= 0.723069
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 -0.019316 -0.525608
|
||
2 0.016868 0.459003
|
||
3 0.722875 19.670423
|
||
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= 0.722875
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 -0.019219 -0.522982
|
||
2 0.016955 0.461357
|
||
3 0.722908 19.671334
|
||
|
||
Converged root to diff. -0.000033 for root 3 in 6 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.296019272055219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -0.5230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2729 %
|
||
|
||
Double Excitation Contribution : 1.7271 %
|
||
|
||
||T1||/||T2|| : 7.5433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.700634 |
|
||
| 7 2 | 1 1 | 3 | | -0.700634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.026970 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.026970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.198265
|
||
|
||
Printed all double excitations greater than 0.026283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.4614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1016 %
|
||
|
||
Double Excitation Contribution : 2.8984 %
|
||
|
||
||T1||/||T2|| : 5.7881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.696600 |
|
||
| 7 2 | 1 1 | 3 | | 0.696600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.075834 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.075834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.197080
|
||
|
||
Printed all double excitations greater than 0.034049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4034 %
|
||
|
||
Double Excitation Contribution : 99.5966 %
|
||
|
||
||T1||/||T2|| : 0.0636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.020719 |
|
||
| 7 2 | 1 1 | 3 | | 0.020719 |
|
||
| 8 1 | 1 2 | 2 | | 0.053255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.688479 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.688479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.012702
|
||
|
||
Printed all double excitations greater than 0.199596
|
||
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= 0.016955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125244 3.408055
|
||
2 0.147191 4.005259
|
||
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= 0.147191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112806 3.069615
|
||
2 0.135658 3.691443
|
||
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= 0.135658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114024 3.102743
|
||
2 0.136785 3.722099
|
||
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= 0.136785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113907 3.099554
|
||
2 0.136676 3.719136
|
||
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= 0.136676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113918 3.099855
|
||
2 0.136686 3.719414
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 6 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.882241551459074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2450 %
|
||
|
||
Double Excitation Contribution : 1.7550 %
|
||
|
||
||T1||/||T2|| : 7.4820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.699876 |
|
||
| 7 2 | 1 1 | 3 | | -0.699876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006494 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.008671 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006494 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.008671 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005419 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005419 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.010913 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.010913 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.012278 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.012278 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012040 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.022534 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.019542 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013970 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016614 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015755 |
|
||
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005703 |
|
||
| 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | -0.005535 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016614 |
|
||
| 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | 0.005535 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005703 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012040 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009687 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.019542 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.022534 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009687 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013970 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015755 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013147 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022637 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 207 | 0.006266 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | 0.006225 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | 0.022637 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005659 |
|
||
| 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | 0.005349 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006710 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006361 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.006225 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.010065 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006203 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.008689 |
|
||
| 6 1 1 3 | 1 2 1 1 | 1 7 | 252 | 0.005419 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006158 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | 0.008637 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.006747 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | -0.006747 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024619 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024619 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006158 |
|
||
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005688 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | -0.008637 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008295 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013147 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | 0.006225 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.006225 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006361 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | 0.022637 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022637 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005659 |
|
||
| 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | -0.005349 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006710 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | 401 | -0.006266 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.010065 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006203 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.008689 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006158 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | 0.008637 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | -0.006747 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.006747 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024619 |
|
||
| 3 1 5 2 | 1 3 1 1 | 14 7 | 460 | -0.005419 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006158 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | 0.008637 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024619 |
|
||
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005688 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008295 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.006046 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.016097 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019931 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013970 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006739 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011643 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007158 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006976 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006181 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | 0.012040 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.005986 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.008978 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008936 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019071 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | 639 | -0.005508 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006864 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007031 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.010396 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | 0.012040 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.006046 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013970 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.008978 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.005986 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008936 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.016097 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006739 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011643 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006976 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006181 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006864 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.010396 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019931 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | 699 | 0.005508 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019071 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007031 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
Printed all single excitations greater than 0.198237
|
||
|
||
Printed all double excitations greater than 0.005299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7966 %
|
||
|
||
Double Excitation Contribution : 3.2034 %
|
||
|
||
||T1||/||T2|| : 5.4970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.694922 |
|
||
| 7 2 | 1 1 | 3 | | 0.694922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.077815 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.077815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.196771
|
||
|
||
Printed all double excitations greater than 0.035796
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.113918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116251 3.163357
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116251
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116019 3.157034
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116019
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116042 3.157653
|
||
|
||
Converged root to diff. -0.000023 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.902885909855954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2314 %
|
||
|
||
Double Excitation Contribution : 1.7686 %
|
||
|
||
||T1||/||T2|| : 7.4527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.699810 |
|
||
| 7 2 | 1 1 | 3 | | -0.699810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006519 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.008675 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006519 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.008675 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005416 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005416 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.011072 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.011072 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.012289 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.012289 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012045 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.023076 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.020000 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.005321 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013975 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016635 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015765 |
|
||
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005699 |
|
||
| 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | -0.005532 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016635 |
|
||
| 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | 0.005532 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005699 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012045 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009693 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.020000 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.005321 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.023076 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009693 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013975 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015765 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013153 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022649 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 207 | 0.006307 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | 0.006237 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | 0.022649 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005648 |
|
||
| 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | 0.005337 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006712 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006364 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.006237 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.010069 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006204 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.008764 |
|
||
| 6 1 1 3 | 1 2 1 1 | 1 7 | 252 | 0.005421 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006159 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | 0.008633 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.006772 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | -0.006772 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024631 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024631 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006159 |
|
||
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005704 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | -0.008633 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008299 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013153 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | 0.006237 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.006237 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006364 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | 0.022649 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022649 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005648 |
|
||
| 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | -0.005337 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006712 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | 401 | -0.006307 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.010069 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006204 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.008764 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006159 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | 0.008633 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | -0.006772 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.006772 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024631 |
|
||
| 3 1 5 2 | 1 3 1 1 | 14 7 | 460 | -0.005421 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006159 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | 0.008633 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024631 |
|
||
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005704 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008299 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.005898 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.015881 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019951 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013975 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006741 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011647 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007164 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006983 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006181 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | 0.012045 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.006444 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.009520 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008940 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019081 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | 639 | -0.005510 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006862 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007029 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.010403 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | 0.012045 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.005898 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013975 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.009520 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.006444 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008940 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.015881 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006741 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011647 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006983 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006181 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006862 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.010403 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019951 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | 699 | 0.005510 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019081 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007029 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
Printed all single excitations greater than 0.198224
|
||
|
||
Printed all double excitations greater than 0.005319
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.713890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0039999763 0.1088448925
|
||
2 0.0397655330 1.0820751981
|
||
3 0.6029080967 16.4059638627
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.014927546033803
|
||
@@ 8 2 -108.979161989307755
|
||
@@ 8 3 -108.416019425652763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.1088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0937 % / 0.3685 %
|
||
|
||
||T1||/||T2|| : 14.6748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.704019 |
|
||
| 7 2 | 1 1 | 3 | | 0.704019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003339 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004599 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003339 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004599 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003056 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003056 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.006427 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.006427 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.006803 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.006803 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004848 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004680 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008307 |
|
||
| 5 2 1 3 | 6 1 2 1 | 12 5 | (-) 104 | -0.002865 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004680 |
|
||
| 5 2 1 3 | 2 2 2 1 | 8 6 | (-) 123 | -0.002865 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005276 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007098 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004848 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005276 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008307 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006568 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011501 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003999 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007508 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002897 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003371 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003317 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003142 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.002771 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004898 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003332 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.003407 |
|
||
| 6 1 1 3 | 1 2 1 1 | 1 7 | (-) 252 | 0.002767 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004648 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003140 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004054 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004434 |
|
||
| 6 1 1 3 | 1 5 2 1 | 4 10 | (-) 300 | 0.002734 |
|
||
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | 0.004905 |
|
||
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.002927 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003164 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003758 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005516 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.011344 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011456 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012289 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002989 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003991 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004213 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006568 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003999 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007508 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003142 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011501 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002897 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003371 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003317 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.002771 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004898 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003332 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.003407 |
|
||
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.002927 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004648 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002989 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003991 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003164 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.011344 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011456 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003758 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012289 |
|
||
| 3 1 5 2 | 1 3 1 1 | 14 7 | (-) 460 | 0.002767 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003140 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004434 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004054 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005516 |
|
||
| 7 6 1 5 | 1 1 1 1 | 1 11 | (-) 507 | -0.002734 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | 0.004905 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004213 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.005102 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003229 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.009672 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009729 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007067 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003493 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004785 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006022 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003658 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003596 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003215 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005463 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006111 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.009211 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.002938 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004596 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006047 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003672 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | (-) 639 | -0.002773 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003626 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005374 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005463 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006111 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.005102 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003229 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007067 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007098 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.002938 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.009211 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004596 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.009672 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003493 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004785 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006022 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003596 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003215 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005374 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009729 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003672 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (-) 699 | -0.002773 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006047 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003626 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
|
||
Printed all single excitations greater than 0.199537
|
||
|
||
|
||
Printed all double excitations greater than 0.002719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1083 % / 0.7917 %
|
||
|
||
||T1||/||T2|| : 10.4936
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.703114 |
|
||
| 7 2 | 1 1 | 3 | | 0.703114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.040457 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.040457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199098
|
||
|
||
|
||
Printed all double excitations greater than 0.018973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0343 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5545 % / 98.4112 %
|
||
|
||
||T1||/||T2|| : 0.1022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.021899 |
|
||
| 8 1 | 1 2 | 2 | | -0.096476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.688911 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.688911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.020340
|
||
|
||
|
||
Printed all double excitations greater than 0.198963
|
||
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= 0.602908
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.027884 0.758773
|
||
2 0.062319 1.695778
|
||
3 0.611369 16.636195
|
||
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= 0.611369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.026387 0.718039
|
||
2 0.060887 1.656807
|
||
3 0.610766 16.619792
|
||
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= 0.610766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.026490 0.720833
|
||
2 0.060985 1.659492
|
||
3 0.610809 16.620957
|
||
|
||
Converged root to diff. -0.000043 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.408118563933016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5458 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0871 % / 0.3672 %
|
||
|
||
||T1||/||T2|| : 14.8035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.703897 |
|
||
| 7 2 | 1 1 | 3 | | 0.703897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003458 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004628 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003458 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004628 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003051 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003051 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.007294 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.007294 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.006872 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.006872 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.006890 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004759 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008364 |
|
||
| 5 2 1 3 | 6 1 2 1 | 12 5 | (-) 104 | -0.002857 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004759 |
|
||
| 5 2 1 3 | 2 2 2 1 | 8 6 | (-) 123 | -0.002857 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005314 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006514 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.006890 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005314 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008364 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006614 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011576 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.004056 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002699 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007565 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.002726 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002871 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003394 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003337 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003165 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.002859 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004926 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003358 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.003754 |
|
||
| 6 1 1 3 | 1 2 1 1 | 1 7 | (-) 252 | 0.002775 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004636 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003155 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004060 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004424 |
|
||
| 6 1 1 3 | 1 5 2 1 | 4 10 | (-) 300 | 0.002725 |
|
||
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | 0.004936 |
|
||
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003048 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003295 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003816 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005551 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.010244 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011790 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012360 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003000 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003994 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004260 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006614 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.004056 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002699 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007565 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003165 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011576 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.002726 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002871 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003394 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003337 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.002859 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004926 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003358 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.003754 |
|
||
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003048 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004636 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003000 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003994 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003295 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.010244 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011790 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003816 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012360 |
|
||
| 3 1 5 2 | 1 3 1 1 | 14 7 | (-) 460 | 0.002775 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003155 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004424 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004060 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005551 |
|
||
| 7 6 1 5 | 1 1 1 1 | 1 11 | (-) 507 | -0.002725 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | 0.004936 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004260 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.004668 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.008498 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009817 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007108 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003508 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004810 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006061 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003709 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003637 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003219 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005499 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006154 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.007092 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004623 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006137 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003687 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | (-) 639 | -0.002786 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003626 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005413 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005499 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006154 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.004668 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007108 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006514 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.007092 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004623 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.008498 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003508 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004810 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006061 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003637 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003219 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005413 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009817 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003687 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (-) 699 | -0.002786 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006137 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003626 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199545
|
||
|
||
|
||
Printed all double excitations greater than 0.002696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1010 % / 0.7954 %
|
||
|
||
||T1||/||T2|| : 10.5146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.702996 |
|
||
| 7 2 | 1 1 | 3 | | 0.702996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.040353 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.040353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199102
|
||
|
||
|
||
Printed all double excitations greater than 0.018936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5594 % / 98.3838 %
|
||
|
||
||T1||/||T2|| : 0.1033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.022444 |
|
||
| 8 1 | 1 2 | 2 | | -0.097533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.688623 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.688623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.020560
|
||
|
||
|
||
Printed all double excitations greater than 0.198940
|
||
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= 0.060985
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.078288 2.130331
|
||
2 0.112145 3.051619
|
||
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= 0.112145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.075592 2.056969
|
||
2 0.109385 2.976529
|
||
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= 0.109385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.075741 2.061005
|
||
2 0.109536 2.980613
|
||
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= 0.109536
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.075732 2.060786
|
||
2 0.109527 2.980391
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.909400154087692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5352 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0731 % / 0.3917 %
|
||
|
||
||T1||/||T2|| : 14.6338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.703403 |
|
||
| 7 2 | 1 1 | 3 | | 0.703403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003840 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004664 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003840 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004664 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003053 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003053 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.009435 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.002863 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.009435 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.002863 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007046 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007046 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004204 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.011185 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004911 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008400 |
|
||
| 5 2 1 3 | 6 1 2 1 | 12 5 | (-) 104 | -0.002828 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004911 |
|
||
| 5 2 1 3 | 2 2 2 1 | 8 6 | (-) 123 | -0.002828 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005446 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005007 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.011185 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004204 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005446 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008400 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006700 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011690 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.004163 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002983 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007671 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.002803 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002781 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003438 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003367 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003210 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.002765 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003053 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004975 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003407 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004578 |
|
||
| 6 1 1 3 | 1 2 1 1 | 1 7 | (-) 252 | 0.002785 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004600 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003183 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004067 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004386 |
|
||
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | 0.004995 |
|
||
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003335 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003590 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003941 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005619 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.007347 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012371 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012456 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003020 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003994 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004361 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006700 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.004163 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.002765 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002983 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007671 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003210 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011690 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.002803 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002781 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003438 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003367 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003053 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004975 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003407 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004578 |
|
||
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003335 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004600 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003020 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003994 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003590 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.007347 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012371 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003941 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012456 |
|
||
| 3 1 5 2 | 1 3 1 1 | 14 7 | (-) 460 | 0.002785 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003183 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004386 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004067 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005619 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | 0.004995 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004361 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003480 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005499 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009866 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007173 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003527 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004816 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006095 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003778 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003738 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003215 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005573 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006229 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.004197 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004678 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006249 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003710 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | (-) 639 | -0.002811 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003616 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005497 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005573 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006229 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003480 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007173 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005007 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.004197 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004678 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005499 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003527 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004816 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006095 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003738 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003215 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005497 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009866 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003710 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (-) 699 | -0.002811 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006249 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003616 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199535
|
||
|
||
|
||
Printed all double excitations greater than 0.002727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0862 % / 0.8134 %
|
||
|
||
||T1||/||T2|| : 10.4958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.702574 |
|
||
| 7 2 | 1 1 | 3 | | 0.702574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.039170 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.039170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199098
|
||
|
||
|
||
Printed all double excitations greater than 0.018969
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.075732
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.077536 2.109865
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.077536
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.077445 2.107372
|
||
|
||
Converged root to diff. 0.000092 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.941483010416860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0727 % / 0.3932 %
|
||
|
||
||T1||/||T2|| : 14.6164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.703376 |
|
||
| 7 2 | 1 1 | 3 | | 0.703376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003854 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004665 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003854 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004665 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003052 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003052 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.009518 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.002883 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.009518 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.002883 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007049 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007049 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004376 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.011339 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004912 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008392 |
|
||
| 5 2 1 3 | 6 1 2 1 | 12 5 | (-) 104 | -0.002826 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004912 |
|
||
| 5 2 1 3 | 2 2 2 1 | 8 6 | (-) 123 | -0.002826 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005451 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.004945 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.011339 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004376 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005451 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008392 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006703 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011692 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.004165 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002989 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007674 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.002806 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002781 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003440 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003368 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003212 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.002770 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003058 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004977 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003409 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004613 |
|
||
| 6 1 1 3 | 1 2 1 1 | 1 7 | (-) 252 | 0.002786 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004597 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003183 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004067 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004383 |
|
||
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | 0.004997 |
|
||
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003346 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003596 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003946 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005622 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.007244 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012369 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012459 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003020 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003993 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004366 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006703 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.004165 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.002770 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002989 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007674 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003212 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011692 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.002806 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002781 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003440 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003368 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003058 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004977 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003409 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004613 |
|
||
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003346 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004597 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003020 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003993 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003596 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.007244 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012369 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003946 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012459 |
|
||
| 3 1 5 2 | 1 3 1 1 | 14 7 | (-) 460 | 0.002786 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003183 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004383 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004067 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005622 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | 0.004997 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004366 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003422 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005400 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009859 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007176 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003530 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004814 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006094 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003776 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003743 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003216 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005576 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006231 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.004392 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004681 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006249 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003709 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | (-) 639 | -0.002811 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003615 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005501 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005576 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006231 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003422 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007176 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.004945 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.004392 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004681 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005400 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003530 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004814 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006094 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003743 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003216 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005501 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009859 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003709 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (-) 699 | -0.002811 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006249 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003615 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199534
|
||
|
||
|
||
Printed all double excitations greater than 0.002730
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.4520991108
|
||
Total MP2 energy: -109.1320722642
|
||
Total CC2 energy: -109.2020436432
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5687181 | 15.47561 | 124819.200 | 76.59 |
|
||
| ^1Ag | 2 | 0.6642801 | 18.07598 | 145792.636 | 20.84 |
|
||
| ^1Ag | 3 | 0.6976567 | 18.98420 | 153117.947 | 17.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5175808 | 14.08409 | 113595.850 | 93.35 |
|
||
| ^3Ag | 2 | 0.7054355 | 19.19588 | 154825.186 | 28.03 |
|
||
| ^3Ag | 3 | 0.7069668 | 19.23755 | 155161.279 | 30.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4690108 | 12.76243 | 102935.970 | 70.18 |
|
||
| ^1B3u | 2 | 0.8199729 | 22.31260 | 179963.250 | 37.99 |
|
||
| ^1B3u | 3 | 0.8339274 | 22.69232 | 183025.907 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4181002 | 11.37708 | 91762.383 | 92.89 |
|
||
| ^3B3u | 2 | 0.7898097 | 21.49181 | 173343.185 | 56.68 |
|
||
| ^3B3u | 3 | 0.8339248 | 22.69225 | 183025.342 | 0.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4690113 | 12.76245 | 102936.077 | 70.18 |
|
||
| ^1B2u | 2 | 0.8199732 | 22.31260 | 179963.304 | 37.99 |
|
||
| ^1B2u | 3 | 0.8339274 | 22.69232 | 183025.905 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4180998 | 11.37707 | 91762.301 | 92.89 |
|
||
| ^3B2u | 2 | 0.7898097 | 21.49182 | 173343.194 | 56.68 |
|
||
| ^3B2u | 3 | 0.8339217 | 22.69216 | 183024.649 | 0.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6976572 | 18.98422 | 153118.045 | 9.44 |
|
||
| ^1B1g | 2 | 0.7028612 | 19.12582 | 154260.191 | 8.77 |
|
||
| ^1B1g | 3 | 0.7467297 | 20.31955 | 163888.221 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7022031 | 19.10792 | 154115.768 | 27.78 |
|
||
| ^3B1g | 2 | 0.7054353 | 19.19587 | 154825.142 | 28.03 |
|
||
| ^3B1g | 3 | 0.7467284 | 20.31951 | 163887.930 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3273211 | 8.90686 | 71838.685 | 96.95 |
|
||
| ^1B1u | 2 | 0.3631424 | 9.88161 | 79700.547 | 95.12 |
|
||
| ^1B1u | 3 | 0.4301460 | 11.70487 | 94406.140 | 92.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1844898 | 5.02022 | 40490.823 | 99.32 |
|
||
| ^3B1u | 2 | 0.2426949 | 6.60407 | 53265.383 | 99.30 |
|
||
| ^3B1u | 3 | 0.3216583 | 8.75277 | 70595.839 | 98.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2797653 | 7.61280 | 61401.395 | 93.66 |
|
||
| ^1B2g | 2 | 0.4129714 | 11.23752 | 90636.734 | 96.99 |
|
||
| ^1B2g | 3 | 0.6357246 | 17.29895 | 139525.414 | 77.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2414586 | 6.57042 | 52994.033 | 98.29 |
|
||
| ^3B2g | 2 | 0.3667453 | 9.97965 | 80491.291 | 99.10 |
|
||
| ^3B2g | 3 | 0.6214073 | 16.90935 | 136383.130 | 95.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2797653 | 7.61280 | 61401.395 | 93.66 |
|
||
| ^1B3g | 2 | 0.4129714 | 11.23752 | 90636.734 | 96.99 |
|
||
| ^1B3g | 3 | 0.6357246 | 17.29895 | 139525.414 | 77.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2414586 | 6.57042 | 52994.033 | 98.29 |
|
||
| ^3B3g | 2 | 0.3667453 | 9.97965 | 80491.291 | 99.10 |
|
||
| ^3B3g | 3 | 0.6214073 | 16.90935 | 136383.130 | 95.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2923795 | 7.95605 | 64169.893 | 97.64 |
|
||
| ^1Au | 2 | 0.3273211 | 8.90686 | 71838.673 | 96.95 |
|
||
| ^1Au | 3 | 1.1076780 | 30.14145 | 243107.213 | 82.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2426934 | 6.60402 | 53265.044 | 99.30 |
|
||
| ^3Au | 2 | 0.2858428 | 7.77818 | 62735.245 | 99.05 |
|
||
| ^3Au | 3 | 1.1059163 | 30.09351 | 242720.560 | 94.92 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6333255180
|
||
2 ^1Ag -108.5377635085
|
||
3 ^1Ag -108.5043869349
|
||
1 ^3Ag -108.6844628626
|
||
2 ^3Ag -108.4966081841
|
||
3 ^3Ag -108.4950768318
|
||
1 ^1B3u -108.7330328517
|
||
2 ^1B3u -108.3820707371
|
||
3 ^1B3u -108.3681162413
|
||
1 ^3B3u -108.7839434578
|
||
2 ^3B3u -108.4122339690
|
||
3 ^3B3u -108.3681188180
|
||
1 ^1B2u -108.7330323643
|
||
2 ^1B2u -108.3820704898
|
||
3 ^1B2u -108.3681162510
|
||
1 ^3B2u -108.7839438304
|
||
2 ^3B2u -108.4122339287
|
||
3 ^3B2u -108.3681219744
|
||
1 ^1B1g -108.5043864883
|
||
2 ^1B1g -108.4991824921
|
||
3 ^1B1g -108.4553139557
|
||
1 ^3B1g -108.4998405295
|
||
2 ^3B1g -108.4966083829
|
||
3 ^3B1g -108.4553152827
|
||
1 ^1B1u -108.8747225074
|
||
2 ^1B1u -108.8389012261
|
||
3 ^1B1u -108.7718976162
|
||
1 ^3B1u -109.0175538767
|
||
2 ^3B1u -108.9593486995
|
||
3 ^3B1u -108.8803853300
|
||
1 ^1B2g -108.9222782979
|
||
2 ^1B2g -108.7890722920
|
||
3 ^1B2g -108.5663190752
|
||
1 ^3B2g -108.9605850599
|
||
2 ^3B2g -108.8352983324
|
||
3 ^3B2g -108.5806363738
|
||
1 ^1B3g -108.9222782979
|
||
2 ^1B3g -108.7890722920
|
||
3 ^1B3g -108.5663190752
|
||
1 ^3B3g -108.9605850599
|
||
2 ^3B3g -108.8352983324
|
||
3 ^3B3g -108.5806363738
|
||
1 ^1Au -108.9096640957
|
||
2 ^1Au -108.8747225639
|
||
3 ^1Au -108.0943656699
|
||
1 ^3Au -108.9593502447
|
||
2 ^3Au -108.9162008325
|
||
3 ^3Au -108.0961273904
|
||
|
||
|
||
Total SCF energy: -108.4520991108
|
||
Total RSTAR energy: -109.2020436432
|
||
Total CCSD energy: -108.9541956653
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1780149 | 4.84403 | 39069.745 | 0.55 |
|
||
| ^1Ag | 2 | 0.2525916 | 6.87337 | 55437.440 | 0.00 |
|
||
| ^1Ag | 3 | 0.3140629 | 8.54608 | 68928.828 | 1.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.1791264 | 4.87428 | 39313.705 | 0.07 |
|
||
| ^3Ag | 2 | 0.3130326 | 8.51805 | 68702.718 | 2.43 |
|
||
| ^3Ag | 3 | 0.3696942 | 10.05989 | 81138.503 | 1.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2970819 | 8.08401 | 65201.930 | 8.23 |
|
||
| ^1B3u | 2 | 0.3324241 | 9.04572 | 72958.653 | 0.00 |
|
||
| ^1B3u | 3 | 0.3863305 | 10.51259 | 84789.733 | 1.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2389940 | 6.50336 | 52453.114 | 0.86 |
|
||
| ^3B3u | 2 | 0.3169079 | 8.62350 | 69553.249 | 22.05 |
|
||
| ^3B3u | 3 | 0.3249682 | 8.84283 | 71322.272 | 0.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2970819 | 8.08401 | 65201.930 | 8.23 |
|
||
| ^1B2u | 2 | 0.3324241 | 9.04572 | 72958.653 | 0.00 |
|
||
| ^1B2u | 3 | 0.3863305 | 10.51259 | 84789.734 | 1.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2389941 | 6.50336 | 52453.145 | 0.86 |
|
||
| ^3B2u | 2 | 0.3169080 | 8.62350 | 69553.257 | 22.05 |
|
||
| ^3B2u | 3 | 0.3249682 | 8.84283 | 71322.269 | 0.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2525919 | 6.87337 | 55437.505 | 0.00 |
|
||
| ^1B1g | 2 | 0.3140618 | 8.54606 | 68928.599 | 1.04 |
|
||
| ^1B1g | 3 | 0.3286474 | 8.94295 | 72129.764 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1791265 | 4.87428 | 39313.712 | 0.07 |
|
||
| ^3B1g | 2 | 0.2417325 | 6.57788 | 53054.153 | 0.23 |
|
||
| ^3B1g | 3 | 0.3476122 | 9.45901 | 76292.053 | 2.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2033583 | 5.53366 | 44631.992 | 94.73 |
|
||
| ^1B1u | 2 | 0.2590426 | 7.04891 | 56853.283 | 94.66 |
|
||
| ^1B1u | 3 | 0.5855510 | 15.93365 | 128513.588 | 77.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | -0.0154101 | -0.41933 | -3382.122 | 99.55 |
|
||
| ^3B1u | 2 | 0.0993962 | 2.70471 | 21814.949 | 99.42 |
|
||
| ^3B1u | 3 | 0.2124886 | 5.78211 | 46635.858 | 99.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1845740 | 5.02251 | 40509.305 | 94.28 |
|
||
| ^1B2g | 2 | 0.2847888 | 7.74950 | 62503.908 | 95.81 |
|
||
| ^1B2g | 3 | 0.5270712 | 14.34234 | 115678.761 | 51.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1317048 | 3.58387 | 28905.853 | 99.02 |
|
||
| ^3B2g | 2 | 0.2298038 | 6.25328 | 50436.100 | 99.11 |
|
||
| ^3B2g | 3 | 0.5562372 | 15.13599 | 122079.962 | 88.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1845740 | 5.02251 | 40509.305 | 94.28 |
|
||
| ^1B3g | 2 | 0.2847888 | 7.74950 | 62503.908 | 95.81 |
|
||
| ^1B3g | 3 | 0.5270712 | 14.34234 | 115678.761 | 51.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1317048 | 3.58387 | 28905.853 | 99.02 |
|
||
| ^3B3g | 2 | 0.2298038 | 6.25328 | 50436.100 | 99.11 |
|
||
| ^3B3g | 3 | 0.5562372 | 15.13599 | 122079.962 | 88.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1803808 | 4.90841 | 39588.998 | 96.52 |
|
||
| ^1Au | 2 | 0.2033579 | 5.53365 | 44631.896 | 94.73 |
|
||
| ^1Au | 3 | 0.8723196 | 23.73702 | 191452.023 | 0.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0993957 | 2.70469 | 21814.825 | 99.42 |
|
||
| ^3Au | 2 | 0.1431624 | 3.89565 | 31420.514 | 99.01 |
|
||
| ^3Au | 3 | 0.7138899 | 19.42593 | 156680.719 | 1.56 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7761808072
|
||
2 ^1Ag -108.7016040987
|
||
3 ^1Ag -108.6401328141
|
||
1 ^3Ag -108.7750692453
|
||
2 ^3Ag -108.6411630442
|
||
3 ^3Ag -108.5845014397
|
||
1 ^1B3u -108.6571138085
|
||
2 ^1B3u -108.6217715792
|
||
3 ^1B3u -108.5678652100
|
||
1 ^3B3u -108.7152016887
|
||
2 ^3B3u -108.6372877418
|
||
3 ^3B3u -108.6292274783
|
||
1 ^1B2u -108.6571138090
|
||
2 ^1B2u -108.6217715790
|
||
3 ^1B2u -108.5678652098
|
||
1 ^3B2u -108.7152015497
|
||
2 ^3B2u -108.6372877049
|
||
3 ^3B2u -108.6292274948
|
||
1 ^1B1g -108.7016038041
|
||
2 ^1B1g -108.6401338574
|
||
3 ^1B1g -108.6255482758
|
||
1 ^3B1g -108.7750692104
|
||
2 ^3B1g -108.7124631538
|
||
3 ^3B1g -108.6065834927
|
||
1 ^1B1u -108.7508373440
|
||
2 ^1B1u -108.6951530467
|
||
3 ^1B1u -108.3686446679
|
||
1 ^3B1u -108.9696057479
|
||
2 ^3B1u -108.8547994424
|
||
3 ^3B1u -108.7417070584
|
||
1 ^1B2g -108.7696216888
|
||
2 ^1B2g -108.6694069044
|
||
3 ^1B2g -108.4271244435
|
||
1 ^3B2g -108.8224909090
|
||
2 ^3B2g -108.7243918828
|
||
3 ^3B2g -108.3979584271
|
||
1 ^1B3g -108.7696216888
|
||
2 ^1B3g -108.6694069044
|
||
3 ^1B3g -108.4271244435
|
||
1 ^3B3g -108.8224909090
|
||
2 ^3B3g -108.7243918828
|
||
3 ^3B3g -108.3979584271
|
||
1 ^1Au -108.7738149145
|
||
2 ^1Au -108.7508377809
|
||
3 ^1Au -108.0818760575
|
||
1 ^3Au -108.8548000068
|
||
2 ^3Au -108.8110332693
|
||
3 ^3Au -108.2403057752
|
||
|
||
|
||
Total SCF energy: -108.4520991108
|
||
Total RSTAR energy: -108.9541956653
|
||
Total CC3 energy: -109.0189275224
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1448435 | 3.94139 | 31789.477 | 0.44 |
|
||
| ^1Ag | 2 | 0.2295720 | 6.24697 | 50385.223 | 0.00 |
|
||
| ^1Ag | 3 | 0.2760634 | 7.51207 | 60588.917 | 0.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.1486874 | 4.04599 | 32633.104 | 0.09 |
|
||
| ^3Ag | 2 | 0.2511354 | 6.83374 | 55117.851 | 2.39 |
|
||
| ^3Ag | 3 | 0.3251584 | 8.84801 | 71364.026 | 0.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2480825 | 6.75067 | 54447.824 | 5.16 |
|
||
| ^1B3u | 2 | 0.2905352 | 7.90586 | 63765.102 | 0.00 |
|
||
| ^1B3u | 3 | 0.3365519 | 9.15804 | 73864.608 | 0.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1844976 | 5.02043 | 40492.539 | 0.99 |
|
||
| ^3B3u | 2 | 0.2666689 | 7.25643 | 58527.060 | 11.71 |
|
||
| ^3B3u | 3 | 0.2852673 | 7.76252 | 62608.927 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2480825 | 6.75067 | 54447.824 | 5.16 |
|
||
| ^1B2u | 2 | 0.2905352 | 7.90586 | 63765.102 | 0.00 |
|
||
| ^1B2u | 3 | 0.3365519 | 9.15804 | 73864.608 | 0.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1844976 | 5.02043 | 40492.539 | 0.99 |
|
||
| ^3B2u | 2 | 0.2666689 | 7.25643 | 58527.060 | 11.71 |
|
||
| ^3B2u | 3 | 0.2852673 | 7.76252 | 62608.927 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2295709 | 6.24694 | 50384.980 | 0.00 |
|
||
| ^1B1g | 2 | 0.2760620 | 7.51203 | 60588.600 | 0.46 |
|
||
| ^1B1g | 3 | 0.2929281 | 7.97098 | 64290.295 | 0.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1486891 | 4.04603 | 32633.475 | 0.09 |
|
||
| ^3B1g | 2 | 0.2011053 | 5.47235 | 44137.514 | 0.23 |
|
||
| ^3B1g | 3 | 0.3169692 | 8.62517 | 69566.695 | 0.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1251772 | 3.40625 | 27473.229 | 96.93 |
|
||
| ^1B1u | 2 | 0.1366801 | 3.71925 | 29997.814 | 96.80 |
|
||
| ^1B1u | 3 | 0.3571464 | 9.71845 | 78384.570 | 92.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0084989 | 0.23127 | 1865.296 | 99.49 |
|
||
| ^3B1u | 2 | 0.0774525 | 2.10759 | 16998.853 | 99.53 |
|
||
| ^3B1u | 3 | 0.1974535 | 5.37298 | 43336.027 | 99.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1489360 | 4.05275 | 32687.666 | 96.03 |
|
||
| ^1B2g | 2 | 0.2400790 | 6.53288 | 52691.243 | 96.67 |
|
||
| ^1B2g | 3 | 0.4647051 | 12.64527 | 101990.972 | 34.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1108515 | 3.01642 | 24329.083 | 99.17 |
|
||
| ^3B2g | 2 | 0.2028865 | 5.52082 | 44528.435 | 99.20 |
|
||
| ^3B2g | 3 | 0.4903563 | 13.34327 | 107620.758 | 15.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1489360 | 4.05275 | 32687.666 | 96.03 |
|
||
| ^1B3g | 2 | 0.2400790 | 6.53288 | 52691.243 | 96.67 |
|
||
| ^1B3g | 3 | 0.4647051 | 12.64527 | 101990.972 | 34.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1108515 | 3.01642 | 24329.083 | 99.17 |
|
||
| ^3B3g | 2 | 0.2028865 | 5.52082 | 44528.435 | 99.20 |
|
||
| ^3B3g | 3 | 0.4903563 | 13.34327 | 107620.758 | 15.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1160416 | 3.15765 | 25468.190 | 98.23 |
|
||
| ^1Au | 2 | 0.1366860 | 3.71941 | 29999.103 | 96.80 |
|
||
| ^1Au | 3 | 0.7229083 | 19.67133 | 158660.020 | 0.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0774445 | 2.10737 | 16997.106 | 99.53 |
|
||
| ^3Au | 2 | 0.1095274 | 2.98039 | 24038.479 | 99.10 |
|
||
| ^3Au | 3 | 0.6108090 | 16.62096 | 134057.070 | 1.06 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8740840058
|
||
2 ^1Ag -108.7893555506
|
||
3 ^1Ag -108.7428641004
|
||
1 ^3Ag -108.8702401581
|
||
2 ^3Ag -108.7677921127
|
||
3 ^3Ag -108.6937690899
|
||
1 ^1B3u -108.7708449792
|
||
2 ^1B3u -108.7283923390
|
||
3 ^1B3u -108.6823756034
|
||
1 ^3B3u -108.8344299376
|
||
2 ^3B3u -108.7522586138
|
||
3 ^3B3u -108.7336602578
|
||
1 ^1B2u -108.7708449792
|
||
2 ^1B2u -108.7283923390
|
||
3 ^1B2u -108.6823756034
|
||
1 ^3B2u -108.8344299376
|
||
2 ^3B2u -108.7522586137
|
||
3 ^3B2u -108.7336602576
|
||
1 ^1B1g -108.7893566584
|
||
2 ^1B1g -108.7428655441
|
||
3 ^1B1g -108.7259993843
|
||
1 ^3B1g -108.8702384676
|
||
2 ^3B1g -108.8178222113
|
||
3 ^3B1g -108.7019583357
|
||
1 ^1B1u -108.8937502803
|
||
2 ^1B1u -108.8822474239
|
||
3 ^1B1u -108.6617811395
|
||
1 ^3B1u -109.0104286099
|
||
2 ^3B1u -108.9414750481
|
||
3 ^3B1u -108.8214740536
|
||
1 ^1B2g -108.8699915580
|
||
2 ^1B2g -108.7788485537
|
||
3 ^1B2g -108.5542224583
|
||
1 ^3B2g -108.9080760612
|
||
2 ^3B2g -108.8160410410
|
||
3 ^3B2g -108.5285712637
|
||
1 ^1B3g -108.8699915580
|
||
2 ^1B3g -108.7788485537
|
||
3 ^1B3g -108.5542224583
|
||
1 ^3B3g -108.9080760612
|
||
2 ^3B3g -108.8160410410
|
||
3 ^3B3g -108.5285712637
|
||
1 ^1Au -108.9028859099
|
||
2 ^1Au -108.8822415515
|
||
3 ^1Au -108.2960192721
|
||
1 ^3Au -108.9414830104
|
||
2 ^3Au -108.9094001541
|
||
3 ^3Au -108.4081185639
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1684.452 357.375
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:22:21 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 28 minutes 5 seconds
|
||
Total wall time used in DALTON: 5 minutes 57 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:22:21 2019
|
||
Host name : nazare089.cluster
|