18413 lines
872 KiB
Plaintext
18413 lines
872 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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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
|
||
the code or for the correctness of the results.
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||
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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)
|
||
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 08:31:54 2019
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Host name : nazare014.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
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
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
||
|
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
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Content of the .mol file
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||
----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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||
Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.300
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||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
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Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"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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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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|
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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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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
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|
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 0.65000000 Isotope 1
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||
|
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The following elements were found: X Y Z
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|
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|
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SYMGRP: Point group information
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-------------------------------
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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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|
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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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||
|
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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
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
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
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
|
||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.687930 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.687930
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.313465 0.000000 1.000000 0.000000
|
||
IC 3.313465 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 152522.82 MHz ( 5.087614 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 37.692307692308 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.36 seconds
|
||
Total CPU time used in HERMIT: 0.38 seconds
|
||
Total wall time used in HERMIT: 0.10 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.939387 -1.439101 -0.315847
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.744600
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.744600
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.733567 -0.770915 -0.078782
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.272800
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.272800
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:31:55 2019
|
||
Host name : nazare014.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -106.678288126 5.37D+00 -1.07D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.959561
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -107.563769982 1.57D+00 -8.85D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.914280
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -107.634504069 2.21D-01 -7.07D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.933532
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -107.638436833 5.21D-02 -3.93D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.933948
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -107.638704124 5.02D-03 -2.67D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934081
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -107.638706589 6.15D-04 -2.47D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934093
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -107.638706625 6.55D-05 -3.55D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934092
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -107.638706625 6.11D-06 -4.61D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934092
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -107.638706625 6.29D-07 -2.25D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -107.638706625320 6.29D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.62562279 -1.65320955 -0.66020929 0.43547473 0.50511175
|
||
1.06412642 1.50312840 1.99011527 3.54424098 4.01548866
|
||
4.33685584 4.99866777 6.03816622 8.60579114 12.01600700
|
||
12.91862500
|
||
|
||
2 B3u -0.89036483 0.44588149 1.60198163 2.28633055 3.83966785
|
||
4.47717065 5.26089356 6.56247944
|
||
|
||
3 B2u -0.89036483 0.44588149 1.60198163 2.28633055 3.83966785
|
||
4.47717065 5.26089356 6.56247944
|
||
|
||
4 B1g 1.06412642 4.01548866 4.99866777
|
||
|
||
5 B1u -15.51731148 -0.61892816 0.43022103 0.83033876 1.65873346
|
||
1.67618191 2.08490963 3.74202759 4.67332230 4.75199271
|
||
5.81448606 6.72866698 6.79424308 11.99564152 12.65305397
|
||
54.56802508
|
||
|
||
6 B2g 0.37025519 0.88667069 2.00237161 3.83274470 4.88392053
|
||
4.93333758 7.02652379 9.94490936
|
||
|
||
7 B3g 0.37025519 0.88667069 2.00237161 3.83274470 4.88392053
|
||
4.93333758 7.02652379 9.94490936
|
||
|
||
8 Au 1.65873346 4.67332230 6.79424308
|
||
|
||
E(LUMO) : 0.37025519 au (symmetry 7)
|
||
- E(HOMO) : -0.61892816 au (symmetry 5)
|
||
------------------------------------------
|
||
gap : 0.98918336 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.144 0.029
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -107.638706625320
|
||
@ Nuclear repulsion: 37.692307692308
|
||
@ Electronic energy: -145.331014317627
|
||
|
||
@ Final gradient norm: 0.000000629478
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:31:55 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7035 -0.0584 0.0159 -0.1001 -0.0508 0.0000 0.0841
|
||
2 N :s 0.0156 0.7443 0.1238 -0.1050 -0.2642 0.0000 0.7320
|
||
3 N :s -0.0003 -0.0729 0.0263 0.5038 -0.4553 -0.0000 -1.4393
|
||
4 N :s -0.0080 -0.2058 0.2491 -1.9493 0.4369 -0.0000 1.1539
|
||
5 N :pz -0.0223 -0.6541 0.8709 0.2464 0.1981 -0.0000 -0.3812
|
||
6 N :pz 0.0181 0.3354 -0.2711 0.0595 0.2141 0.0000 0.3261
|
||
7 N :pz 0.0078 0.2107 -0.1593 -0.0974 -2.1295 0.0000 -1.6313
|
||
8 N :dxx -0.0021 -0.0101 0.0116 0.0668 -0.0214 -0.0022 -0.1292
|
||
9 N :dyy -0.0021 -0.0101 0.0116 0.0668 -0.0214 0.0022 -0.1292
|
||
10 N :dzz 0.0020 0.0188 -0.0146 0.0617 -0.0080 -0.0000 -0.0047
|
||
11 N :dxx 0.0002 -0.0153 0.0030 0.3699 -0.2142 -0.2722 -0.8054
|
||
12 N :dyy 0.0002 -0.0153 0.0030 0.3699 -0.2142 0.2722 -0.8054
|
||
13 N :dzz -0.0017 -0.0402 0.0206 0.5040 0.0832 -0.0000 0.3694
|
||
14 N :fxxz -0.0001 -0.0115 0.0070 -0.0119 -0.0204 0.0006 -0.0113
|
||
15 N :fyyz -0.0001 -0.0115 0.0070 -0.0119 -0.0204 -0.0006 -0.0113
|
||
16 N :fzzz -0.0012 -0.0159 0.0120 -0.0165 -0.0672 -0.0000 -0.1429
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.5762 0.0268 0.0000 0.2042 0.0000 1.4086
|
||
2 N :s -2.5988 -0.2309 0.0000 0.7843 0.0000 4.3456
|
||
3 N :s -0.0166 -1.7548 -0.0000 -1.7601 -0.0000 -1.9632
|
||
4 N :s -0.3236 0.8655 -0.0000 -0.1564 0.0000 -0.4316
|
||
5 N :pz -1.1484 1.8993 -0.0000 -0.2725 -0.0000 0.9083
|
||
6 N :pz 1.2662 -3.8649 0.0000 1.5075 -0.0000 -5.1356
|
||
7 N :pz -0.3915 -1.5500 0.0000 -0.6841 0.0000 -0.2107
|
||
8 N :dxx 0.0577 -0.1101 0.2373 0.0437 0.3238 -0.2590
|
||
9 N :dyy 0.0577 -0.1101 -0.2373 0.0437 -0.3238 -0.2590
|
||
10 N :dzz 0.1701 -0.2045 -0.0000 0.0195 -0.0000 -0.6931
|
||
11 N :dxx 0.3799 -0.6218 -0.1548 -0.2560 -0.0996 -0.7543
|
||
12 N :dyy 0.3799 -0.6218 0.1548 -0.2560 0.0996 -0.7543
|
||
13 N :dzz 1.1071 1.1072 -0.0000 0.4356 -0.0000 -0.0794
|
||
14 N :fxxz -0.1039 0.0673 -0.1909 -0.0362 0.2713 0.6471
|
||
15 N :fyyz -0.1039 0.0673 0.1909 -0.0362 -0.2713 0.6471
|
||
16 N :fzzz -0.2203 0.0531 -0.0000 -0.5831 -0.0000 0.6053
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.7703 -0.0883 -0.2343 -2.4544 -0.0000 -0.3717 -0.2281
|
||
2 N :px -0.1100 -0.8390 1.0761 4.0468 0.0000 1.2718 3.7925
|
||
3 N :px -0.1695 0.7801 -0.1913 0.2656 -0.0000 -0.0515 -0.3418
|
||
4 N :dxz -0.0413 0.0310 -0.0167 0.0723 -0.0000 -0.7283 0.0799
|
||
5 N :dxz -0.0286 -0.0030 0.9587 -0.1560 0.0000 0.7093 -0.1170
|
||
6 N :fxxx -0.0007 0.0635 -0.0353 -0.2897 -0.1221 -0.0650 -0.6085
|
||
7 N :fxyy -0.0007 0.0635 -0.0353 -0.2897 0.3663 -0.0650 -0.6085
|
||
8 N :fxzz 0.0061 0.0751 -0.1027 -0.4018 -0.0000 -0.3604 -0.5880
|
||
|
||
Orbital 8
|
||
1 N :px -2.5468
|
||
2 N :px 2.4378
|
||
3 N :px 0.7426
|
||
4 N :dxz -0.0290
|
||
5 N :dxz -0.6053
|
||
6 N :fxxx -0.3576
|
||
7 N :fxyy -0.3576
|
||
8 N :fxzz 0.5819
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.7703 -0.0883 -0.2343 -2.4544 -0.0000 -0.3717 -0.2281
|
||
2 N :py -0.1100 -0.8390 1.0761 4.0468 0.0000 1.2718 3.7925
|
||
3 N :py -0.1695 0.7801 -0.1913 0.2656 0.0000 -0.0515 -0.3418
|
||
4 N :dyz -0.0413 0.0310 -0.0167 0.0723 -0.0000 -0.7283 0.0799
|
||
5 N :dyz -0.0286 -0.0030 0.9587 -0.1560 0.0000 0.7093 -0.1170
|
||
6 N :fxxy -0.0007 0.0635 -0.0353 -0.2897 0.3663 -0.0650 -0.6085
|
||
7 N :fyyy -0.0007 0.0635 -0.0353 -0.2897 -0.1221 -0.0650 -0.6085
|
||
8 N :fyzz 0.0061 0.0751 -0.1027 -0.4018 -0.0000 -0.3604 -0.5880
|
||
|
||
Orbital 8
|
||
1 N :py -2.5468
|
||
2 N :py 2.4378
|
||
3 N :py 0.7426
|
||
4 N :dyz -0.0290
|
||
5 N :dyz -0.6053
|
||
6 N :fxxy -0.3576
|
||
7 N :fyyy -0.3576
|
||
8 N :fyzz 0.5819
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy 0.0044 -0.4746 0.6477
|
||
2 N :dxy 0.5443 0.3096 -0.1991
|
||
3 N :fxyz -0.0013 0.3818 0.5426
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7067 -0.0006 0.0122 -0.1034 -0.0000 0.0015 -0.2444
|
||
2 N :s -0.0062 0.5607 0.2975 -0.1851 -0.0000 -0.3475 -1.4019
|
||
3 N :s 0.0106 -0.0106 -0.0171 0.9329 -0.0000 0.0375 2.1272
|
||
4 N :s -0.0065 -0.0547 22.2397 -46.3301 0.0000 16.8188 -32.0546
|
||
5 N :pz -0.0160 0.4017 0.1041 0.1892 0.0000 -0.2207 -0.5154
|
||
6 N :pz 0.0114 -0.0252 0.0571 1.2677 0.0000 0.8692 -0.0553
|
||
7 N :pz 0.0065 0.0338 -6.7563 11.1682 -0.0000 -4.5421 7.2397
|
||
8 N :dxx -0.0003 0.0017 0.0112 0.0979 0.0011 0.0185 0.1986
|
||
9 N :dyy -0.0003 0.0017 0.0112 0.0979 -0.0011 0.0185 0.1986
|
||
10 N :dzz 0.0018 -0.0002 -0.0230 0.0914 -0.0000 -0.0499 0.2500
|
||
11 N :dxx 0.0012 0.0076 -0.1308 1.0521 0.6882 -0.4163 2.0193
|
||
12 N :dyy 0.0012 0.0076 -0.1308 1.0521 -0.6882 -0.4163 2.0193
|
||
13 N :dzz 0.0015 0.0013 0.0547 0.7272 -0.0000 0.5029 1.5220
|
||
14 N :fxxz -0.0005 0.0019 -0.0266 -0.0051 -0.0705 -0.1029 0.0667
|
||
15 N :fyyz -0.0005 0.0019 -0.0266 -0.0051 0.0705 -0.1029 0.0667
|
||
16 N :fzzz -0.0007 0.0014 -0.0318 -0.0052 0.0000 -0.1080 0.0280
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1875 -0.0000 0.3354 0.0574 0.2441
|
||
2 N :s -1.1383 -0.0000 0.5691 -0.1091 0.3635
|
||
3 N :s 1.6795 -0.0000 -4.9686 1.3097 -4.8281
|
||
4 N :s -16.8727 0.0000 13.4082 8.1949 16.0519
|
||
5 N :pz 1.9758 0.0000 -0.9175 0.0064 0.5329
|
||
6 N :pz -4.4306 0.0000 4.8660 -2.1809 9.5164
|
||
7 N :pz 3.4735 -0.0000 -2.1381 -1.9858 -3.7449
|
||
8 N :dxx -0.0857 -0.1755 -0.4287 -0.0781 -0.1486
|
||
9 N :dyy -0.0857 0.1755 -0.4287 -0.0781 -0.1486
|
||
10 N :dzz 0.6757 -0.0000 -0.6662 0.0937 -1.2358
|
||
11 N :dxx 1.2735 0.5606 -1.7638 -0.3364 -1.9625
|
||
12 N :dyy 1.2735 -0.5606 -1.7638 -0.3364 -1.9625
|
||
13 N :dzz 0.6797 -0.0000 -2.3184 0.4220 -2.0421
|
||
14 N :fxxz 0.4705 -0.4684 -0.2948 0.8523 -1.2863
|
||
15 N :fyyz 0.4705 0.4684 -0.2948 0.8523 -1.2863
|
||
16 N :fzzz 0.3537 -0.0000 -0.0166 -0.0662 -0.9572
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.4123 -0.5418 -0.6503 -2.9958 -0.0000 0.8966 -1.9342
|
||
2 N :px 0.2151 0.4854 -5.0143 10.0145 0.0000 2.3585 14.7865
|
||
3 N :px 1.7538 2.3899 -1.7189 1.4620 0.0000 0.7069 0.5784
|
||
4 N :dxz 0.0054 -0.0641 0.2100 -0.5681 -0.0000 -0.0403 -1.2591
|
||
5 N :dxz -0.2691 -0.9847 3.4547 -3.2258 -0.0000 -1.9513 -3.5734
|
||
6 N :fxxx 0.0079 0.0140 0.0740 -0.2985 -0.1859 -0.0762 -1.0960
|
||
7 N :fxyy 0.0079 0.0140 0.0740 -0.2985 0.5577 -0.0762 -1.0960
|
||
8 N :fxzz 0.0288 0.0884 -0.1693 0.1093 0.0000 0.6907 -0.2756
|
||
|
||
Orbital 8
|
||
1 N :px 4.9979
|
||
2 N :px -7.5508
|
||
3 N :px -0.8599
|
||
4 N :dxz -1.7514
|
||
5 N :dxz 0.0739
|
||
6 N :fxxx 0.6963
|
||
7 N :fxyy 0.6963
|
||
8 N :fxzz 1.2832
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.4123 -0.5418 -0.6503 -2.9958 0.0000 0.8966 -1.9342
|
||
2 N :py 0.2151 0.4854 -5.0143 10.0145 -0.0000 2.3585 14.7865
|
||
3 N :py 1.7538 2.3899 -1.7189 1.4620 -0.0000 0.7069 0.5784
|
||
4 N :dyz 0.0054 -0.0641 0.2100 -0.5681 0.0000 -0.0403 -1.2591
|
||
5 N :dyz -0.2691 -0.9847 3.4547 -3.2258 0.0000 -1.9513 -3.5734
|
||
6 N :fxxy 0.0079 0.0140 0.0740 -0.2985 0.5577 -0.0762 -1.0960
|
||
7 N :fyyy 0.0079 0.0140 0.0740 -0.2985 -0.1859 -0.0762 -1.0960
|
||
8 N :fyzz 0.0288 0.0884 -0.1693 0.1093 -0.0000 0.6907 -0.2756
|
||
|
||
Orbital 8
|
||
1 N :py 4.9979
|
||
2 N :py -7.5508
|
||
3 N :py -0.8599
|
||
4 N :dyz -1.7514
|
||
5 N :dyz 0.0739
|
||
6 N :fxxy 0.6963
|
||
7 N :fyyy 0.6963
|
||
8 N :fyzz 1.2832
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy 0.0022 -0.3510 1.1018
|
||
2 N :dxy 1.3764 1.1213 0.5240
|
||
3 N :fxyz -0.1410 -0.9369 -1.3001
|
||
|
||
Total CPU time used in SIRIUS : 0.18 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:31:55 2019
|
||
Host name : nazare014.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 81
|
||
Number of t2 amplitudes : 13764
|
||
Total number of amplitudes in ccsd : 13845
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -107.9829714466265642
|
||
Iter. 1: Coupled cluster CC2 energy : -107.9829603821782769
|
||
Iter. 2: Coupled cluster CC2 energy : -107.9841469608053330
|
||
Iter. 3: Coupled cluster CC2 energy : -107.9842138031335281
|
||
Iter. 4: Coupled cluster CC2 energy : -107.9841921852631259
|
||
Iter. 5: Coupled cluster CC2 energy : -107.9841923785066484
|
||
Iter. 6: Coupled cluster CC2 energy : -107.9841930963925023
|
||
Iter. 7: Coupled cluster CC2 energy : -107.9841930805131369
|
||
Iter. 8: Coupled cluster CC2 energy : -107.9841930624133539
|
||
Iter. 9: Coupled cluster CC2 energy : -107.9841930629601308
|
||
|
||
CC2 energy converged to within 0.10D-07 is -107.984193062960
|
||
Final 2-norm of the CC vector function: 9.92781706D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -107.6387066253
|
||
|
||
Total MP2 energy: -107.9829714466
|
||
|
||
Total CC2 energy: -107.9841930630
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 13845
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 68
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7291065029 19.8399971805
|
||
2 0.7504672600 20.4212529475
|
||
3 0.8176311945 22.2488765764
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.255086560055020
|
||
@@ 1 2 -107.233725803008966
|
||
@@ 1 3 -107.166561868428545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4061 %
|
||
|
||
Double Excitation Contribution : 3.5939 %
|
||
|
||
||T1||/||T2|| : 5.1792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.611094 |
|
||
| 1 1 | 2 3 | 28 | | 0.276059 |
|
||
| 5 5 | 1 2 | 68 | | 0.711360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.040275 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.040134 |
|
||
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.038747 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.040134 |
|
||
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.038747 |
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.042529 |
|
||
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | 0.039002 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.042529 |
|
||
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | 0.039002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.196373
|
||
|
||
Printed all double excitations greater than 0.037915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9745 %
|
||
|
||
Double Excitation Contribution : 3.0255 %
|
||
|
||
||T1||/||T2|| : 5.6615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.759091 |
|
||
| 5 5 | 1 2 | 68 | | 0.596047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.042576 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.065173 |
|
||
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.040916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.196951
|
||
|
||
Printed all double excitations greater than 0.034788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8758 %
|
||
|
||
Double Excitation Contribution : 4.1242 %
|
||
|
||
||T1||/||T2|| : 4.8215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.923066 |
|
||
| 5 5 | 1 2 | 68 | | -0.263512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.066668 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.044082 |
|
||
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.043194 |
|
||
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.052489 |
|
||
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.047955 |
|
||
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.052489 |
|
||
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.047955 |
|
||
| 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.043080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.195832
|
||
|
||
Printed all double excitations greater than 0.040616
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 68
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6447216016 17.5437672106
|
||
2 0.7148654789 19.4524792059
|
||
3 0.8041468907 21.8819500049
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.339471461323214
|
||
@@ 1 2 -107.269327584019550
|
||
@@ 1 3 -107.180046172231627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1784 % / 0.3572 %
|
||
|
||
||T1||/||T2|| : 13.6267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.697521 |
|
||
| 1 1 | 2 3 | 28 | | 0.211799 |
|
||
| 5 5 | 1 2 | 68 | | 0.657781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.003034 |
|
||
| 1 1 1 1 | 4 1 2 2 | 17 14 | (-) 150 | -0.004060 |
|
||
| 1 1 1 1 | 1 1 3 2 | 27 14 | (-) 365 | -0.004376 |
|
||
| 1 1 1 1 | 2 1 3 2 | 28 14 | (-) 392 | -0.003895 |
|
||
| 1 1 1 1 | 4 1 3 2 | 30 14 | (-) 449 | 0.003713 |
|
||
| 1 1 1 1 | 5 1 3 2 | 31 14 | (+) 479 | 0.003720 |
|
||
| 1 1 1 1 | 6 1 3 2 | 32 14 | (-) 510 | -0.003069 |
|
||
| 1 1 1 1 | 1 2 3 2 | 27 15 | (-) 366 | 0.003470 |
|
||
| 1 1 1 1 | 1 4 3 2 | 27 17 | (-) 368 | -0.005023 |
|
||
| 1 1 1 1 | 5 1 3 3 | 31 27 | (-) 492 | -0.009443 |
|
||
| 1 1 1 1 | 5 2 3 3 | 31 28 | (-) 493 | -0.003945 |
|
||
| 2 1 2 1 | 1 1 1 2 | 40 14 | (+) 794 | 0.004124 |
|
||
| 2 1 2 1 | 1 1 1 2 | 40 14 | (-) 794 | 0.004956 |
|
||
| 2 1 2 1 | 3 1 1 2 | 42 14 | (-) 875 | 0.003762 |
|
||
| 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.012314 |
|
||
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.011098 |
|
||
| 2 1 2 1 | 3 1 1 3 | 42 27 | (+) 888 | -0.005935 |
|
||
| 2 1 2 1 | 3 1 1 3 | 42 27 | (-) 888 | -0.005982 |
|
||
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.006223 |
|
||
| 2 1 2 1 | 1 3 1 3 | 40 29 | (+) 809 | 0.003741 |
|
||
| 3 1 3 1 | 1 1 1 2 | 47 14 | (+) 1095 | 0.004124 |
|
||
| 3 1 3 1 | 1 1 1 2 | 47 14 | (-) 1095 | 0.004956 |
|
||
| 3 1 3 1 | 3 1 1 2 | 49 14 | (-) 1190 | 0.003762 |
|
||
| 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.012314 |
|
||
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.011098 |
|
||
| 3 1 3 1 | 3 1 1 3 | 49 27 | (+) 1203 | -0.005935 |
|
||
| 3 1 3 1 | 3 1 1 3 | 49 27 | (-) 1203 | -0.005982 |
|
||
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.006223 |
|
||
| 3 1 3 1 | 1 3 1 3 | 47 29 | (+) 1110 | -0.003741 |
|
||
| 5 1 5 1 | 1 1 2 2 | 68 14 | (+) 2292 | -0.003767 |
|
||
| 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | -0.003994 |
|
||
| 5 1 5 1 | 4 1 2 2 | 71 14 | (+) 2499 | 0.003907 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.010588 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.003549 |
|
||
| 5 1 5 1 | 2 1 2 3 | 69 27 | (+) 2373 | 0.004117 |
|
||
| 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | 0.008934 |
|
||
| 5 1 5 1 | 5 1 2 3 | 72 27 | (-) 2583 | -0.007934 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | 0.008158 |
|
||
| 5 1 5 1 | 2 2 2 3 | 69 28 | (-) 2374 | 0.003059 |
|
||
| 5 1 5 1 | 1 4 2 3 | 68 30 | (+) 2308 | -0.004121 |
|
||
| 5 1 5 1 | 1 5 2 3 | 68 31 | (-) 2309 | 0.008553 |
|
||
| 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | -0.010170 |
|
||
| 5 2 5 2 | 1 1 2 1 | 68 40 | (-) 2318 | 0.008191 |
|
||
| 5 2 5 2 | 1 3 2 1 | 68 42 | (+) 2320 | -0.003201 |
|
||
| 5 2 5 2 | 1 3 2 1 | 68 42 | (-) 2320 | 0.003431 |
|
||
| 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | -0.010170 |
|
||
| 5 3 5 3 | 1 1 2 1 | 68 47 | (-) 2325 | 0.008191 |
|
||
| 5 3 5 3 | 1 3 2 1 | 68 49 | (+) 2327 | -0.003201 |
|
||
| 5 3 5 3 | 1 3 2 1 | 68 49 | (-) 2327 | 0.003431 |
|
||
| 5 5 5 5 | 2 1 2 2 | 69 68 | (-) 2414 | 0.008807 |
|
||
| 5 5 5 5 | 5 1 2 2 | 72 68 | (-) 2624 | -0.006976 |
|
||
| 1 2 2 1 | 3 1 1 3 | 24 15 | (-) 3612 | -0.003974 |
|
||
| 4 2 3 1 | 1 1 1 3 | 35 15 | (+) 3931 | 0.003741 |
|
||
| 4 2 3 1 | 1 1 1 3 | 35 15 | (-) 3931 | 0.003974 |
|
||
| 6 2 5 1 | 1 1 2 3 | 46 15 | (+) 4371 | 0.005603 |
|
||
| 6 2 5 1 | 1 1 2 3 | 46 15 | (-) 4371 | 0.005772 |
|
||
| 6 2 5 1 | 2 1 2 3 | 47 15 | (-) 4417 | -0.004278 |
|
||
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.006176 |
|
||
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.006720 |
|
||
| 6 1 5 2 | 2 1 2 1 | 47 22 | (+) 4424 | 0.006930 |
|
||
| 6 1 5 2 | 2 1 2 1 | 47 22 | (-) 4424 | -0.004683 |
|
||
| 6 1 5 2 | 3 1 2 1 | 48 22 | (+) 4471 | 0.003193 |
|
||
| 6 6 5 5 | 2 1 2 2 | 47 46 | (-) 4448 | -0.003711 |
|
||
| 4 3 2 1 | 1 1 1 3 | 22 15 | (+) 4998 | 0.003741 |
|
||
| 4 3 2 1 | 1 1 1 3 | 22 15 | (-) 4998 | 0.003974 |
|
||
| 1 3 3 1 | 3 1 1 3 | 27 15 | (-) 5118 | 0.003974 |
|
||
| 7 3 5 1 | 1 1 2 3 | 46 15 | (+) 5802 | 0.005603 |
|
||
| 7 3 5 1 | 1 1 2 3 | 46 15 | (-) 5802 | 0.005772 |
|
||
| 7 3 5 1 | 2 1 2 3 | 47 15 | (-) 5848 | -0.004278 |
|
||
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.006176 |
|
||
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.006720 |
|
||
| 7 1 5 3 | 2 1 2 1 | 47 25 | (+) 5858 | 0.006930 |
|
||
| 7 1 5 3 | 2 1 2 1 | 47 25 | (-) 5858 | -0.004683 |
|
||
| 7 1 5 3 | 3 1 2 1 | 48 25 | (+) 5905 | 0.003193 |
|
||
| 7 7 5 5 | 2 1 2 2 | 47 46 | (-) 5879 | -0.003711 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 7082 | 0.005642 |
|
||
| 5 5 1 1 | 5 1 3 3 | 33 29 | (-) 7175 | -0.005357 |
|
||
| 5 5 1 1 | 6 1 3 3 | 34 29 | (-) 7208 | 0.003890 |
|
||
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.003803 |
|
||
| 6 5 2 1 | 2 1 1 2 | 44 15 | (-) 7579 | -0.004357 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.003982 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.008228 |
|
||
| 6 5 2 1 | 2 1 1 3 | 44 29 | (+) 7593 | -0.006163 |
|
||
| 6 5 2 1 | 2 1 1 3 | 44 29 | (-) 7593 | -0.009334 |
|
||
| 6 5 2 1 | 3 1 1 3 | 45 29 | (+) 7637 | -0.003141 |
|
||
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.003803 |
|
||
| 7 5 3 1 | 2 1 1 2 | 52 15 | (-) 7959 | -0.004357 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.003982 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.008228 |
|
||
| 7 5 3 1 | 2 1 1 3 | 52 29 | (+) 7973 | -0.006163 |
|
||
| 7 5 3 1 | 2 1 1 3 | 52 29 | (-) 7973 | -0.009334 |
|
||
| 7 5 3 1 | 3 1 1 3 | 53 29 | (+) 8025 | -0.003141 |
|
||
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.004084 |
|
||
| 1 5 5 1 | 2 1 2 3 | 73 29 | (-) 9275 | -0.003408 |
|
||
| 1 5 5 1 | 4 1 2 3 | 75 29 | (-) 9422 | 0.003992 |
|
||
| 1 5 5 1 | 5 1 2 3 | 76 29 | (-) 9497 | -0.004411 |
|
||
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | -0.006537 |
|
||
| 1 5 5 1 | 1 4 2 3 | 72 32 | (-) 9206 | -0.003585 |
|
||
| 1 5 5 1 | 1 5 2 3 | 72 33 | (-) 9207 | 0.006534 |
|
||
| 1 5 5 1 | 1 6 2 3 | 72 34 | (-) 9208 | -0.004759 |
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.010455 |
|
||
| 1 6 5 2 | 1 2 2 1 | 72 44 | (-) 9218 | 0.011213 |
|
||
| 1 6 5 2 | 1 3 2 1 | 72 45 | (-) 9219 | 0.003245 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.010455 |
|
||
| 1 7 5 3 | 1 2 2 1 | 72 52 | (-) 9226 | 0.011213 |
|
||
| 1 7 5 3 | 1 3 2 1 | 72 53 | (-) 9227 | 0.003245 |
|
||
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.003816 |
|
||
| 1 1 5 5 | 4 1 2 2 | 75 72 | (-) 9465 | 0.005643 |
|
||
| 1 1 5 5 | 5 1 2 2 | 76 72 | (-) 9540 | -0.004844 |
|
||
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.005287 |
|
||
| 5 6 2 1 | 1 2 1 3 | 25 18 | (-) 10506 | 0.004773 |
|
||
| 2 5 5 2 | 2 1 2 1 | 50 25 | (-) 11438 | 0.003230 |
|
||
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.005287 |
|
||
| 5 7 3 1 | 1 2 1 3 | 28 18 | (-) 12124 | 0.004773 |
|
||
| 3 5 5 3 | 2 1 2 1 | 50 28 | (-) 12981 | 0.003230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199464
|
||
|
||
|
||
Printed all double excitations greater than 0.002928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3632 % / 0.8748 %
|
||
|
||
||T1||/||T2|| : 8.9315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.675714 |
|
||
| 1 1 | 2 3 | 28 | | -0.397217 |
|
||
| 5 5 | 1 2 | 68 | | -0.602266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.028791 |
|
||
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.024244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198758
|
||
|
||
|
||
Printed all double excitations greater than 0.022254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4376 % / 1.0438 %
|
||
|
||
||T1||/||T2|| : 8.1551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.883623 |
|
||
| 5 5 | 1 2 | 68 | | -0.414929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.030993 |
|
||
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.025739 |
|
||
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.025739 |
|
||
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.025682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198513
|
||
|
||
|
||
Printed all double excitations greater than 0.024342
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12208
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6389229823 17.3859787519
|
||
2 0.7240209258 19.7016115875
|
||
3 0.9511408541 25.8818592189
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.345270080661479
|
||
@@ 2 2 -107.260172137178884
|
||
@@ 2 3 -107.033052208853746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8491 %
|
||
|
||
Double Excitation Contribution : 3.1509 %
|
||
|
||
||T1||/||T2|| : 5.5440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.970234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.039379 |
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.061963 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.047770 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.047609 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.045985 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.048940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196824
|
||
|
||
Printed all double excitations greater than 0.035502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4831 %
|
||
|
||
Double Excitation Contribution : 3.5169 %
|
||
|
||
||T1||/||T2|| : 5.2377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.976790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.039700 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.074233 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.046432 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.045245 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.046976 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.045402 |
|
||
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.047433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196452
|
||
|
||
Printed all double excitations greater than 0.037507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8931 %
|
||
|
||
Double Excitation Contribution : 3.1069 %
|
||
|
||
||T1||/||T2|| : 5.5845
|
||
|
||
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 | 22 | | 0.975584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.042484 |
|
||
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.045394 |
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.065927 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.052185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.196869
|
||
|
||
Printed all double excitations greater than 0.035253
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24363
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5489830671 14.9385891624
|
||
2 0.7077370430 19.2585045957
|
||
3 0.9370297887 25.4978775970
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.435209995906050
|
||
@@ 2 2 -107.276456019995834
|
||
@@ 2 3 -107.047163274242081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2938 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1774 % / 0.5287 %
|
||
|
||
||T1||/||T2|| : 11.8578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.956844 |
|
||
| 6 5 | 2 2 | 47 | | -0.254391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019651 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.021166 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021045 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.020201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199293
|
||
|
||
|
||
Printed all double excitations greater than 0.016807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9564 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2870 % / 0.7566 %
|
||
|
||
||T1||/||T2|| : 9.7378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.981952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.021488 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.023524 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.022266 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.023464 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.022531 |
|
||
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.023172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198954
|
||
|
||
|
||
Printed all double excitations greater than 0.020431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3253 % / 0.7176 %
|
||
|
||
||T1||/||T2|| : 9.7406
|
||
|
||
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 | 22 | | 0.969710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | (+) 1769 | 0.021322 |
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.020778 |
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.026936 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | (+) 1748 | -0.020951 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.025637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198954
|
||
|
||
|
||
Printed all double excitations greater than 0.020425
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12208
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6389229823 17.3859787519
|
||
2 0.7240209258 19.7016115875
|
||
3 0.9511408541 25.8818592189
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.345270080661479
|
||
@@ 3 2 -107.260172137178884
|
||
@@ 3 3 -107.033052208853746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8491 %
|
||
|
||
Double Excitation Contribution : 3.1509 %
|
||
|
||
||T1||/||T2|| : 5.5440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.970234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.039379 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.047609 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.045985 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.061963 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.047770 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.048940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196824
|
||
|
||
Printed all double excitations greater than 0.035502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4831 %
|
||
|
||
Double Excitation Contribution : 3.5169 %
|
||
|
||
||T1||/||T2|| : 5.2377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.976790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.039700 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.074233 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.046976 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.045402 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.046432 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.045245 |
|
||
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.047433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196452
|
||
|
||
Printed all double excitations greater than 0.037507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8931 %
|
||
|
||
Double Excitation Contribution : 3.1069 %
|
||
|
||
||T1||/||T2|| : 5.5845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.975584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.045394 |
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.052185 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.065927 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.042484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.196869
|
||
|
||
Printed all double excitations greater than 0.035253
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24363
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5489830671 14.9385891624
|
||
2 0.7077370430 19.2585045957
|
||
3 0.9370297887 25.4978775970
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.435209995906050
|
||
@@ 3 2 -107.276456019995834
|
||
@@ 3 3 -107.047163274242067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2938 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1774 % / 0.5287 %
|
||
|
||
||T1||/||T2|| : 11.8578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.956844 |
|
||
| 7 5 | 2 2 | 47 | | -0.254391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.021166 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021045 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019651 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.020201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199293
|
||
|
||
|
||
Printed all double excitations greater than 0.016807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9564 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2870 % / 0.7566 %
|
||
|
||
||T1||/||T2|| : 9.7378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.981952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.021488 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.023464 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.022531 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.023524 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.022266 |
|
||
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.023172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198954
|
||
|
||
|
||
Printed all double excitations greater than 0.020431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3253 % / 0.7176 %
|
||
|
||
||T1||/||T2|| : 9.7406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.969710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.025637 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.026936 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | (+) 2012 | 0.021322 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.020778 |
|
||
| 8 1 5 2 | 3 9 2 1 | 29 30 | (+) 5163 | 0.020951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198954
|
||
|
||
|
||
Printed all double excitations greater than 0.020425
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10816
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9580323100 26.0693852731
|
||
2 0.9619864199 26.1769820775
|
||
3 1.2392656174 33.7221328538
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.026160752954809
|
||
@@ 4 2 -107.022206643029932
|
||
@@ 4 3 -106.744927445541578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1498 %
|
||
|
||
Double Excitation Contribution : 2.8502 %
|
||
|
||
||T1||/||T2|| : 5.8383
|
||
|
||
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 | 17 | | 0.695631 |
|
||
| 3 2 | 1 1 | 10 | | 0.695631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.034598 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.044375 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041043 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.034598 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.041043 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.044375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.197129
|
||
|
||
Printed all double excitations greater than 0.033765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2409 %
|
||
|
||
Double Excitation Contribution : 2.7591 %
|
||
|
||
||T1||/||T2|| : 5.9366
|
||
|
||
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 | 17 | | 0.696026 |
|
||
| 3 2 | 1 1 | 10 | | -0.696026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.034622 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.038611 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.038611 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.034622 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.038611 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.038611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.197222
|
||
|
||
Printed all double excitations greater than 0.033221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9102 %
|
||
|
||
Double Excitation Contribution : 3.0898 %
|
||
|
||
||T1||/||T2|| : 5.6004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | 0.981502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.043036 |
|
||
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.035962 |
|
||
| 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.043953 |
|
||
| 8 1 1 5 | 3 7 3 2 | 9 78 | 10579 | -0.043097 |
|
||
| 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | 0.043816 |
|
||
| 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.043953 |
|
||
| 7 1 2 5 | 8 7 1 2 | 17 78 | 10587 | -0.043097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.196886
|
||
|
||
Printed all double excitations greater than 0.035156
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21603
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9442463435 25.6942500419
|
||
2 0.9633805534 26.2149183799
|
||
3 1.2211985118 33.2305019024
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.039946719457404
|
||
@@ 4 2 -107.020812509526763
|
||
@@ 4 3 -106.762994551115440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2372 % / 0.6183 %
|
||
|
||
||T1||/||T2|| : 10.7652
|
||
|
||
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 | 17 | | 0.701687 |
|
||
| 3 2 | 1 1 | 10 | | 0.701687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007253 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.004548 |
|
||
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.004095 |
|
||
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004183 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005314 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008165 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005444 |
|
||
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.004853 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005356 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.007870 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.004200 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007056 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.008570 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.005899 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005314 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008165 |
|
||
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.004853 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005444 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.004548 |
|
||
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.004095 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007253 |
|
||
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004183 |
|
||
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.004058 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.005798 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008217 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.005798 |
|
||
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | -0.004058 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.008028 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.009275 |
|
||
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.004991 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005356 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.007870 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.008570 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.004200 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007056 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.005899 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.008028 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.009275 |
|
||
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.004991 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.010743 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.017150 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.010617 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.010914 |
|
||
| 4 1 1 1 | 2 1 2 3 | 5 27 | (+) 3568 | -0.004025 |
|
||
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005769 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006755 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.007563 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.017976 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005247 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.012227 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.015625 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.007167 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.009382 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.006035 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (-) 3553 | 0.004634 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (+) 3554 | 0.003734 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.004436 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.007193 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.005109 |
|
||
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.007283 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016302 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005799 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005529 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005947 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.009762 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007768 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.006035 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (-) 4120 | 0.004634 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (+) 4121 | -0.003734 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.004436 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.007193 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.005109 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.010743 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.017150 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.010617 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.010914 |
|
||
| 2 2 3 2 | 5 7 1 1 | 21 46 | (+) 4135 | -0.004025 |
|
||
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005769 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006755 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007563 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.016302 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007768 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.017976 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.012227 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.015625 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.007167 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.009382 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005799 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005529 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005947 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005247 |
|
||
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007283 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009762 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.007501 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.005566 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.007501 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.005566 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004044 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.004044 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.004665 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.004080 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.003727 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.004665 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.004080 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.003727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199143
|
||
|
||
|
||
Printed all double excitations greater than 0.003700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2464 % / 0.6891 %
|
||
|
||
||T1||/||T2|| : 10.2905
|
||
|
||
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 | 17 | | 0.702542 |
|
||
| 3 2 | 1 1 | 10 | | -0.702542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.021194 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.021194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199062
|
||
|
||
|
||
Printed all double excitations greater than 0.019344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2144 % / 0.6428 %
|
||
|
||
||T1||/||T2|| : 10.7545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | 0.990280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.021542 |
|
||
| 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.021339 |
|
||
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.021657 |
|
||
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.021542 |
|
||
| 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.021339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199141
|
||
|
||
|
||
Printed all double excitations greater than 0.018517
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13617
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 72
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7010683258 19.0770395716
|
||
2 0.7318275208 19.9140398444
|
||
3 0.8021893332 21.8286821556
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.283124737131232
|
||
@@ 5 2 -107.252365542140467
|
||
@@ 5 3 -107.182003729732628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7799 %
|
||
|
||
Double Excitation Contribution : 3.2201 %
|
||
|
||
||T1||/||T2|| : 5.4823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.916059 |
|
||
| 5 1 | 1 3 | 29 | | 0.273334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.036294 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | 0.035928 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.041225 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.041225 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | 0.035928 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.037560 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.086042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.196754
|
||
|
||
Printed all double excitations greater than 0.035889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2012 %
|
||
|
||
Double Excitation Contribution : 3.7988 %
|
||
|
||
||T1||/||T2|| : 5.0323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.261245 |
|
||
| 1 5 | 2 2 | 73 | | 0.454990 |
|
||
| 5 1 | 1 3 | 29 | | 0.825621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.043988 |
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.051141 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.073542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196164
|
||
|
||
Printed all double excitations greater than 0.038981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9356 %
|
||
|
||
Double Excitation Contribution : 4.0644 %
|
||
|
||
||T1||/||T2|| : 4.8584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 73 | | 0.868020 |
|
||
| 5 1 | 1 3 | 29 | | -0.417148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.052643 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.045825 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.052643 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.045825 |
|
||
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.071192 |
|
||
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.051020 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.043714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.195893
|
||
|
||
Printed all double excitations greater than 0.040321
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27150
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 72
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6402691720 17.4226104364
|
||
2 0.7152187256 19.4620915360
|
||
3 0.7778023288 21.1650780083
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.343923890985607
|
||
@@ 5 2 -107.268974337375724
|
||
@@ 5 3 -107.206390734163719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1488 % / 0.3910 %
|
||
|
||
||T1||/||T2|| : 13.5740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.814573 |
|
||
| 5 1 | 1 3 | 29 | | 0.509914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003199 |
|
||
| 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003224 |
|
||
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | -0.003577 |
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.005267 |
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.004610 |
|
||
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.006695 |
|
||
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009586 |
|
||
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004332 |
|
||
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.006728 |
|
||
| 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003759 |
|
||
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004119 |
|
||
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006683 |
|
||
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005234 |
|
||
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009586 |
|
||
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004332 |
|
||
| 7 1 3 1 | 4 6 1 2 | 54 19 | (-) 1566 | -0.003198 |
|
||
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.003770 |
|
||
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.003780 |
|
||
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003199 |
|
||
| 1 1 5 1 | 2 4 1 2 | 60 17 | (-) 1404 | -0.003000 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.006741 |
|
||
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.007330 |
|
||
| 1 1 5 1 | 13 2 1 3 | 71 28 | (+) 2339 | -0.003163 |
|
||
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.006722 |
|
||
| 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.003569 |
|
||
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | 0.004358 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003801 |
|
||
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003739 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005495 |
|
||
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003133 |
|
||
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004584 |
|
||
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.005278 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.009439 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.013821 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009841 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.014646 |
|
||
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004060 |
|
||
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004257 |
|
||
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004584 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003801 |
|
||
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003739 |
|
||
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.005278 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009841 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.014646 |
|
||
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | -0.003133 |
|
||
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004060 |
|
||
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004257 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.009439 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.013821 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005495 |
|
||
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.010833 |
|
||
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004253 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.005787 |
|
||
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.011250 |
|
||
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.008580 |
|
||
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.003187 |
|
||
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.005718 |
|
||
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | 0.003841 |
|
||
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.008281 |
|
||
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.004097 |
|
||
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.007219 |
|
||
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.003863 |
|
||
| 7 5 3 5 | 1 7 1 2 | 51 74 | (+) 6183 | -0.003051 |
|
||
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006574 |
|
||
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.010833 |
|
||
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004253 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.005191 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.005385 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003240 |
|
||
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.006674 |
|
||
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004879 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 24 | (+) 8084 | -0.002967 |
|
||
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.010030 |
|
||
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004216 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004780 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003099 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003980 |
|
||
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003218 |
|
||
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003168 |
|
||
| 2 1 5 2 | 5 7 1 1 | 46 28 | (+) 8335 | 0.003213 |
|
||
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.007456 |
|
||
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.004437 |
|
||
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.005092 |
|
||
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.008337 |
|
||
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.004374 |
|
||
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004637 |
|
||
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005298 |
|
||
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.003765 |
|
||
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004243 |
|
||
| 8 6 3 5 | 2 2 1 2 | 40 47 | (+) 9374 | 0.003141 |
|
||
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.005298 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003240 |
|
||
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.006674 |
|
||
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004879 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 27 | (+) 11158 | -0.002967 |
|
||
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.010030 |
|
||
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004216 |
|
||
| 5 1 3 3 | 13 7 1 1 | 40 31 | (+) 11409 | 0.003213 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004780 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003099 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003980 |
|
||
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003218 |
|
||
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003168 |
|
||
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.007456 |
|
||
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.004437 |
|
||
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.005092 |
|
||
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.005298 |
|
||
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.008337 |
|
||
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.004374 |
|
||
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004637 |
|
||
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005298 |
|
||
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.003765 |
|
||
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004243 |
|
||
| 3 7 5 5 | 2 2 1 2 | 43 47 | (+) 12292 | 0.003141 |
|
||
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.004637 |
|
||
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.004637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
|
||
Printed all single excitations greater than 0.199459
|
||
|
||
|
||
Printed all double excitations greater than 0.002939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2897 % / 0.7904 %
|
||
|
||
||T1||/||T2|| : 9.5700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.532959 |
|
||
| 1 5 | 2 2 | 73 | | 0.533814 |
|
||
| 5 1 | 1 3 | 29 | | 0.642588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.024675 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.025528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.198917
|
||
|
||
|
||
Printed all double excitations greater than 0.020786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1981 % / 0.4167 %
|
||
|
||
||T1||/||T2|| : 12.7139
|
||
|
||
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 | 43 | | -0.659638 |
|
||
| 6 2 | 2 1 | 44 | | 0.232993 |
|
||
| 7 3 | 1 1 | 51 | | -0.659638 |
|
||
| 7 3 | 2 1 | 52 | | 0.232993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.011499 |
|
||
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.006241 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.010817 |
|
||
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.005379 |
|
||
| 5 2 1 2 | 1 3 3 1 | 29 42 | (-) 3473 | -0.005361 |
|
||
| 5 2 1 2 | 2 3 3 1 | 30 42 | (-) 3474 | -0.003891 |
|
||
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.003383 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003479 |
|
||
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.004835 |
|
||
| 7 2 3 2 | 7 2 1 1 | 57 41 | (-) 3417 | -0.003426 |
|
||
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004319 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.005510 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (-) 3419 | 0.004060 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.007761 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.009917 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.007650 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009443 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.004596 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.006330 |
|
||
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.005198 |
|
||
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.005323 |
|
||
| 1 2 5 2 | 3 2 2 1 | 74 41 | (-) 3434 | 0.003355 |
|
||
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.014040 |
|
||
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.006745 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004286 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004371 |
|
||
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003573 |
|
||
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.004835 |
|
||
| 5 3 1 3 | 5 3 3 1 | 33 49 | (-) 4065 | -0.003426 |
|
||
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004319 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.005510 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (-) 4067 | 0.004060 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.010817 |
|
||
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.005379 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 50 | (-) 4121 | -0.005361 |
|
||
| 5 3 1 3 | 6 4 1 1 | 6 50 | (-) 4122 | -0.003891 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004286 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004371 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.007761 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.009917 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.007650 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.009443 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.004596 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.006330 |
|
||
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.005198 |
|
||
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.005323 |
|
||
| 6 3 2 3 | 8 3 1 1 | 50 49 | (-) 4082 | 0.003355 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.011539 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011499 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003941 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003383 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007078 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004093 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.006241 |
|
||
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014040 |
|
||
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.006745 |
|
||
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003573 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003479 |
|
||
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.008133 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004575 |
|
||
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.008133 |
|
||
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004575 |
|
||
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003199 |
|
||
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003199 |
|
||
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.005644 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.003401 |
|
||
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004818 |
|
||
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005603 |
|
||
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004206 |
|
||
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.005644 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.008058 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.003744 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003367 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003236 |
|
||
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003171 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006645 |
|
||
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003807 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (+) 8281 | -0.005609 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.004586 |
|
||
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006409 |
|
||
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003497 |
|
||
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.006645 |
|
||
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003807 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.008133 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.004575 |
|
||
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.008133 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004575 |
|
||
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003199 |
|
||
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003199 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.003401 |
|
||
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004818 |
|
||
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.005603 |
|
||
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004206 |
|
||
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.005644 |
|
||
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005644 |
|
||
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.006645 |
|
||
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003807 |
|
||
| 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | -0.006409 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (+) 11355 | -0.005609 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.004586 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.008058 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.003744 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003367 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003236 |
|
||
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003171 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006645 |
|
||
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003807 |
|
||
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003497 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004319 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004319 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.011539 |
|
||
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007078 |
|
||
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004093 |
|
||
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199384
|
||
|
||
|
||
Printed all double excitations greater than 0.003136
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12200
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6190806020 16.8460401185
|
||
2 0.7036827229 19.1481809359
|
||
3 0.9982630777 27.1641201500
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.365112460939301
|
||
@@ 6 2 -107.280510340015923
|
||
@@ 6 3 -106.985929985258608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6026 %
|
||
|
||
Double Excitation Contribution : 3.3974 %
|
||
|
||
||T1||/||T2|| : 5.3323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.948424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.059296 |
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.044490 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.046222 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.043860 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.049894 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.044293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.196573
|
||
|
||
Printed all double excitations greater than 0.036864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9465 %
|
||
|
||
Double Excitation Contribution : 3.0535 %
|
||
|
||
||T1||/||T2|| : 5.6347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.968047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.043942 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.044428 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.046290 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.046391 |
|
||
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059914 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.052479 |
|
||
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.036692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.196923
|
||
|
||
Printed all double excitations greater than 0.034948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3797 %
|
||
|
||
Double Excitation Contribution : 3.6203 %
|
||
|
||
||T1||/||T2|| : 5.1596
|
||
|
||
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 | 25 | | 0.972869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.062756 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055065 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.072128 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.048727 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.055124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.196346
|
||
|
||
Printed all double excitations greater than 0.038054
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24345
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5686971534 15.4750367398
|
||
2 0.6967531542 18.9596177773
|
||
3 0.9879657160 26.8839146855
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.415495909577089
|
||
@@ 6 2 -107.287439908802028
|
||
@@ 6 3 -106.996227346919085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2217 % / 0.6001 %
|
||
|
||
||T1||/||T2|| : 10.9863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.952618 |
|
||
| 6 1 | 2 3 | 18 | | -0.256856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.021584 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.019800 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.021318 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.020673 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.018519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199177
|
||
|
||
|
||
Printed all double excitations greater than 0.018130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2212 % / 0.6629 %
|
||
|
||
||T1||/||T2|| : 10.5881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.984165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.022093 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.022253 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.023150 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.023070 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.027064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199114
|
||
|
||
|
||
Printed all double excitations greater than 0.018806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3576 % / 0.8299 %
|
||
|
||
||T1||/||T2|| : 9.1220
|
||
|
||
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 | 25 | | 0.964601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.031680 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.027026 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.027479 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | (+) 6423 | 0.022186 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.024087 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.027079 |
|
||
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.025333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021794
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12200
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6190806020 16.8460401185
|
||
2 0.7036827229 19.1481809359
|
||
3 0.9982630777 27.1641201500
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.365112460939301
|
||
@@ 7 2 -107.280510340015908
|
||
@@ 7 3 -106.985929985258608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6026 %
|
||
|
||
Double Excitation Contribution : 3.3974 %
|
||
|
||
||T1||/||T2|| : 5.3323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.948424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.044490 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.059296 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.043860 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.046222 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.049894 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.044293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.196573
|
||
|
||
Printed all double excitations greater than 0.036864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9465 %
|
||
|
||
Double Excitation Contribution : 3.0535 %
|
||
|
||
||T1||/||T2|| : 5.6347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.968047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.044428 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.043942 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.046391 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.046290 |
|
||
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059914 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.052479 |
|
||
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.036692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.196923
|
||
|
||
Printed all double excitations greater than 0.034948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3797 %
|
||
|
||
Double Excitation Contribution : 3.6203 %
|
||
|
||
||T1||/||T2|| : 5.1596
|
||
|
||
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 | 28 | | 0.972869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.048727 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.055124 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055065 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.062756 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.072128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.196346
|
||
|
||
Printed all double excitations greater than 0.038054
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24345
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5686971534 15.4750367398
|
||
2 0.6967531542 18.9596177773
|
||
3 0.9879657160 26.8839146855
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.415495909577089
|
||
@@ 7 2 -107.287439908802028
|
||
@@ 7 3 -106.996227346919071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2217 % / 0.6001 %
|
||
|
||
||T1||/||T2|| : 10.9863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.952618 |
|
||
| 7 1 | 2 3 | 18 | | -0.256856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.021584 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.021318 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.019800 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.020673 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.018519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199177
|
||
|
||
|
||
Printed all double excitations greater than 0.018130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2212 % / 0.6629 %
|
||
|
||
||T1||/||T2|| : 10.5881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.984165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.022253 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.022093 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.023070 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.023150 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.027064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199114
|
||
|
||
|
||
Printed all double excitations greater than 0.018806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3576 % / 0.8299 %
|
||
|
||
||T1||/||T2|| : 9.1220
|
||
|
||
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 | 28 | | 0.964601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | (+) 8261 | 0.022186 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.024087 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.027079 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.025333 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.027026 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.031680 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.027479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021794
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10808
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8372004713 22.7813836858
|
||
2 0.8426785083 22.9304486548
|
||
3 1.2236778482 33.2979680759
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.146992591641720
|
||
@@ 8 2 -107.141514554661114
|
||
@@ 8 3 -106.760515214783680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7772 %
|
||
|
||
Double Excitation Contribution : 2.2228 %
|
||
|
||
||T1||/||T2|| : 6.6324
|
||
|
||
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 | 18 | | -0.674451 |
|
||
| 7 2 | 1 1 | 10 | | 0.674451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.033161 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.033161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.197765
|
||
|
||
Printed all double excitations greater than 0.029818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4919 %
|
||
|
||
Double Excitation Contribution : 2.5081 %
|
||
|
||
||T1||/||T2|| : 6.2346
|
||
|
||
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 | 18 | | 0.677847 |
|
||
| 7 2 | 1 1 | 10 | | 0.677847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.033875 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.033875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.197476
|
||
|
||
Printed all double excitations greater than 0.031674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2327 %
|
||
|
||
Double Excitation Contribution : 2.7673 %
|
||
|
||
||T1||/||T2|| : 5.9276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.982307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.043319 |
|
||
| 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.042733 |
|
||
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.043319 |
|
||
| 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.042733 |
|
||
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.046237 |
|
||
| 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.034626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.197213
|
||
|
||
Printed all double excitations greater than 0.033270
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21585
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8079915071 21.9865673378
|
||
2 0.8374899503 22.7892608091
|
||
3 1.2022364405 32.7145176927
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.176201555871685
|
||
@@ 8 2 -107.146703112678509
|
||
@@ 8 3 -106.781956622496807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1814 % / 0.4647 %
|
||
|
||
||T1||/||T2|| : 12.4003
|
||
|
||
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 | 18 | | 0.669154 |
|
||
| 6 3 | 2 1 | 19 | | -0.211071 |
|
||
| 7 2 | 1 1 | 10 | | 0.669154 |
|
||
| 7 2 | 2 1 | 11 | | -0.211071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004546 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004407 |
|
||
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003361 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004320 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003762 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004407 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010580 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004320 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006601 |
|
||
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003361 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003983 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004546 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003762 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008105 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004664 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006015 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004442 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.003986 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003355 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004941 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005993 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004305 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005333 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.009103 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.003221 |
|
||
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.003775 |
|
||
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.003255 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.005854 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.004762 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003647 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.006266 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003222 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006015 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004442 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008105 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004664 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005333 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.003986 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003355 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004941 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005993 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004305 |
|
||
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.003775 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005854 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.004762 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.006266 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003222 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.009103 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.003221 |
|
||
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.003255 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003647 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004044 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004254 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.005617 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.004305 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.013090 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004212 |
|
||
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.006036 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003228 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.008674 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.009831 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.007741 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.010193 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003721 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.004892 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006466 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005263 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.005868 |
|
||
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.003380 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004550 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.015475 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.010775 |
|
||
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.005469 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.003916 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.005927 |
|
||
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.003693 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004838 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.003805 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005293 |
|
||
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.005633 |
|
||
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004172 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004071 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005480 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.008674 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.009831 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.007741 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.010193 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003721 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004892 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006466 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005263 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.005868 |
|
||
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.003380 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010580 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.013090 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004212 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006601 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006036 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003228 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004838 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.003805 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004044 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004254 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005617 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.004305 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.015475 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005293 |
|
||
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005633 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004550 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.003693 |
|
||
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003983 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.010775 |
|
||
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.005469 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003916 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.005927 |
|
||
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004172 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004071 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199353
|
||
|
||
|
||
Printed all double excitations greater than 0.003215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1825 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2189 % / 0.5986 %
|
||
|
||
||T1||/||T2|| : 11.0144
|
||
|
||
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 | 18 | | 0.679160 |
|
||
| 7 2 | 1 1 | 10 | | -0.679160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004776 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004252 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | -0.004338 |
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | -0.003819 |
|
||
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | 0.004810 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004674 |
|
||
| 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | -0.004009 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.004124 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | 0.004252 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | 0.004338 |
|
||
| 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.003819 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.010967 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | 0.004674 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | -0.007262 |
|
||
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004810 |
|
||
| 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | 0.004009 |
|
||
| 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | -0.004036 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.004680 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004776 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004124 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.006301 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004586 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006301 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004586 |
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.015305 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007003 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.006864 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | 0.010331 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.010034 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005187 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.007343 |
|
||
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | -0.005187 |
|
||
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | 0.004418 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004437 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.009502 |
|
||
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | 0.005543 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005927 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | 0.004887 |
|
||
| 6 7 1 5 | 1 1 1 1 | 1 38 | (+) 4472 | -0.004316 |
|
||
| 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | 0.005543 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | -0.003876 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006301 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.004586 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | 0.006301 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | -0.004586 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.015305 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | -0.007003 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006864 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.010034 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.007343 |
|
||
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.004418 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.004437 |
|
||
| 7 1 1 2 | 5 8 3 1 | 21 29 | (+) 6912 | 0.004316 |
|
||
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | -0.005543 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005927 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.004887 |
|
||
| 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | -0.005543 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.009502 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003876 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004252 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004338 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005877 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.004502 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.014289 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | -0.005346 |
|
||
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | -0.006428 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.009214 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.010597 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.008098 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.010770 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.003819 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005027 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.006696 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.005523 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.006202 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004933 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.016270 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.011509 |
|
||
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.005896 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004009 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006119 |
|
||
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.004563 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.005094 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | -0.003987 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | -0.005482 |
|
||
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | -0.005895 |
|
||
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.004458 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004435 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005806 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.009214 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.010597 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008098 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.010770 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003819 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.005027 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006696 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005523 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006202 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010967 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.014289 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005346 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.007262 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006428 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005094 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.003987 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004252 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004338 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005877 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.004502 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016270 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005482 |
|
||
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005895 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004933 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.004036 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.004563 |
|
||
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004680 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.011509 |
|
||
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.005896 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004009 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006119 |
|
||
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004458 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004435 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.199181
|
||
|
||
|
||
Printed all double excitations greater than 0.003617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2281 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1816 % / 0.5903 %
|
||
|
||
||T1||/||T2|| : 11.3382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.978954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | 0.020984 |
|
||
| 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.020677 |
|
||
| 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.020984 |
|
||
| 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.020677 |
|
||
| 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.019056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199227
|
||
|
||
|
||
Printed all double excitations greater than 0.017571
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 81
|
||
Number of t2 amplitudes : 13764
|
||
Total number of amplitudes in ccsd : 13845
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -107.9841930629601308
|
||
Iter. 1: Coupled cluster CCSD energy : -107.9917859446324684
|
||
Iter. 2: Coupled cluster CCSD energy : -107.9958274026504768
|
||
Iter. 3: Coupled cluster CCSD energy : -107.9957435306140923
|
||
Iter. 4: Coupled cluster CCSD energy : -107.9957550194112770
|
||
Iter. 5: Coupled cluster CCSD energy : -107.9957609481095204
|
||
Iter. 6: Coupled cluster CCSD energy : -107.9957609326793317
|
||
Iter. 7: Coupled cluster CCSD energy : -107.9957610517455180
|
||
Iter. 8: Coupled cluster CCSD energy : -107.9957610400627885
|
||
Iter. 9: Coupled cluster CCSD energy : -107.9957610332400719
|
||
|
||
CCSD energy converged to within 0.10D-07 is -107.995761033240
|
||
Final 2-norm of the CC vector function: 2.60226869D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -107.6387066253
|
||
|
||
Total RSTAR energy: -107.9841930630
|
||
|
||
Total CCSD energy: -107.9957610332
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 13845
|
||
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 0.7293106799 19.8455531185
|
||
2 0.7470206865 20.3274669137
|
||
3 0.8192710684 22.2934998130
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.266450353365869
|
||
@@ 1 2 -107.248740346720851
|
||
@@ 1 3 -107.176489964888717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6320 %
|
||
|
||
Double Excitation Contribution : 4.3680 %
|
||
|
||
||T1||/||T2|| : 4.6791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.570535 |
|
||
| 1 1 | 2 3 | 28 | | 0.309115 |
|
||
| 5 5 | 1 2 | 68 | | 0.724821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.042722 |
|
||
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.046974 |
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.042807 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.042807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.195583
|
||
|
||
Printed all double excitations greater than 0.041800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9588 %
|
||
|
||
Double Excitation Contribution : 4.0412 %
|
||
|
||
||T1||/||T2|| : 4.8729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.782859 |
|
||
| 5 5 | 1 2 | 68 | | 0.552470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.050007 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.078453 |
|
||
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.047118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.195917
|
||
|
||
Printed all double excitations greater than 0.040206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1856 %
|
||
|
||
Double Excitation Contribution : 4.8144 %
|
||
|
||
||T1||/||T2|| : 4.4464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.906866 |
|
||
| 5 5 | 1 2 | 68 | | -0.298442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.075924 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.045715 |
|
||
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.044648 |
|
||
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.054804 |
|
||
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.051556 |
|
||
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.054804 |
|
||
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.051556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.195126
|
||
|
||
Printed all double excitations greater than 0.043884
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27609
|
||
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 0.6429570547 17.4957514447
|
||
2 0.7148248681 19.4513741280
|
||
3 0.8070718653 21.9615426120
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.352803978585797
|
||
@@ 1 2 -107.280936165166978
|
||
@@ 1 3 -107.188689167928345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1992 % / 0.4886 %
|
||
|
||
||T1||/||T2|| : 12.0157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.698809 |
|
||
| 1 1 | 2 3 | 28 | | 0.213578 |
|
||
| 5 5 | 1 2 | 68 | | 0.654604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.016636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.016588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3131 % / 1.0682 %
|
||
|
||
||T1||/||T2|| : 8.4496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.670045 |
|
||
| 1 1 | 2 3 | 28 | | -0.426460 |
|
||
| 5 5 | 1 2 | 68 | | -0.586915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.032995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198614
|
||
|
||
|
||
Printed all double excitations greater than 0.023506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3476 % / 1.2251 %
|
||
|
||
||T1||/||T2|| : 7.9111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.867188 |
|
||
| 5 5 | 1 2 | 68 | | -0.439583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.038202 |
|
||
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.026771 |
|
||
| 1 6 5 2 | 2 2 2 1 | 73 44 | (-) 9290 | 0.025342 |
|
||
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.026771 |
|
||
| 1 7 5 3 | 2 2 2 1 | 73 52 | (-) 9298 | 0.025342 |
|
||
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.026054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198421
|
||
|
||
|
||
Printed all double excitations greater than 0.025081
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12208
|
||
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 0.6358423275 17.3021498717
|
||
2 0.7211842212 19.6244209289
|
||
3 0.9472933066 25.7771621243
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.359918705697851
|
||
@@ 2 2 -107.274576812053354
|
||
@@ 2 3 -107.048467726680244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6410 %
|
||
|
||
Double Excitation Contribution : 4.3590 %
|
||
|
||
||T1||/||T2|| : 4.6841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.963608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.049841 |
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.078078 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.056276 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.052426 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.050231 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.053413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.195592
|
||
|
||
Printed all double excitations greater than 0.041757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5601 %
|
||
|
||
Double Excitation Contribution : 4.4399 %
|
||
|
||
||T1||/||T2|| : 4.6393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.972231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.048145 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.085973 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.050658 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.050304 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.051805 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.050461 |
|
||
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.042857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195510
|
||
|
||
Printed all double excitations greater than 0.042142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9775 %
|
||
|
||
Double Excitation Contribution : 4.0225 %
|
||
|
||
||T1||/||T2|| : 4.8847
|
||
|
||
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 | 22 | | 0.971351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.047886 |
|
||
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.051399 |
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.064291 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.048035 |
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.045086 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.041809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195936
|
||
|
||
Printed all double excitations greater than 0.040112
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24363
|
||
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 0.5473348079 14.8937377483
|
||
2 0.7046225272 19.1737543094
|
||
3 0.9330009689 25.3882478332
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.448426225375044
|
||
@@ 2 2 -107.291138506085332
|
||
@@ 2 3 -107.062760064332878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1111 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1580 % / 0.7310 %
|
||
|
||
||T1||/||T2|| : 10.5590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.954645 |
|
||
| 6 5 | 2 2 | 47 | | -0.256266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.018987 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021523 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.025104 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024388 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.024450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.199109
|
||
|
||
|
||
Printed all double excitations greater than 0.018857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7396 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2666 % / 0.9939 %
|
||
|
||
||T1||/||T2|| : 8.8508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.980294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.024592 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.025887 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026505 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.025008 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026129 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.025193 |
|
||
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.026261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198736
|
||
|
||
|
||
Printed all double excitations greater than 0.022454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3038 % / 0.9450 %
|
||
|
||
||T1||/||T2|| : 8.8927
|
||
|
||
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 | 22 | | 0.970581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.024472 |
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.025660 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.024295 |
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.027240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.198747
|
||
|
||
|
||
Printed all double excitations greater than 0.022350
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12208
|
||
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 0.6358423275 17.3021498717
|
||
2 0.7211842212 19.6244209289
|
||
3 0.9472933066 25.7771621243
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.359918705697851
|
||
@@ 3 2 -107.274576812053340
|
||
@@ 3 3 -107.048467726680258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6410 %
|
||
|
||
Double Excitation Contribution : 4.3590 %
|
||
|
||
||T1||/||T2|| : 4.6841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.963608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.049841 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.052426 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.050231 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.078078 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.056276 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.053413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.195592
|
||
|
||
Printed all double excitations greater than 0.041757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5601 %
|
||
|
||
Double Excitation Contribution : 4.4399 %
|
||
|
||
||T1||/||T2|| : 4.6393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.972231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.048145 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.085973 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.051805 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.050461 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.050658 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.050304 |
|
||
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.042857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195510
|
||
|
||
Printed all double excitations greater than 0.042142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9775 %
|
||
|
||
Double Excitation Contribution : 4.0225 %
|
||
|
||
||T1||/||T2|| : 4.8847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.971351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.051399 |
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.048035 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.064291 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.047886 |
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.045086 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.041809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195936
|
||
|
||
Printed all double excitations greater than 0.040112
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24363
|
||
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 0.5473348079 14.8937377483
|
||
2 0.7046225272 19.1737543094
|
||
3 0.9330009689 25.3882478332
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.448426225375044
|
||
@@ 3 2 -107.291138506085332
|
||
@@ 3 3 -107.062760064332892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1111 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1580 % / 0.7310 %
|
||
|
||
||T1||/||T2|| : 10.5590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.954645 |
|
||
| 7 5 | 2 2 | 47 | | -0.256266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.018987 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.025104 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024388 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021523 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.024450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.199109
|
||
|
||
|
||
Printed all double excitations greater than 0.018857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7396 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2666 % / 0.9939 %
|
||
|
||
||T1||/||T2|| : 8.8508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.980294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.024592 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.025887 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026129 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.025193 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026505 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.025008 |
|
||
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.026261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198736
|
||
|
||
|
||
Printed all double excitations greater than 0.022454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3038 % / 0.9450 %
|
||
|
||
||T1||/||T2|| : 8.8927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.970581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.024295 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.025660 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.024472 |
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.027240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.198747
|
||
|
||
|
||
Printed all double excitations greater than 0.022350
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10816
|
||
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 0.9522507764 25.9120617409
|
||
2 0.9552616072 25.9939906137
|
||
3 1.2102018111 32.9312664531
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.043510256837550
|
||
@@ 4 2 -107.040499426072444
|
||
@@ 4 3 -106.785559222153182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2360 %
|
||
|
||
Double Excitation Contribution : 3.7640 %
|
||
|
||
||T1||/||T2|| : 5.0564
|
||
|
||
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 | 17 | | 0.692302 |
|
||
| 3 2 | 1 1 | 10 | | 0.692302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.039127 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.044260 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041126 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.039127 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.041126 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.044260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196200
|
||
|
||
Printed all double excitations greater than 0.038802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1913 %
|
||
|
||
Double Excitation Contribution : 3.8087 %
|
||
|
||
||T1||/||T2|| : 5.0255
|
||
|
||
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 | 17 | | 0.692184 |
|
||
| 3 2 | 1 1 | 10 | | -0.692184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | -0.010147 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.010147 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017277 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.016184 |
|
||
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.012298 |
|
||
| 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.012167 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | -0.017277 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | 0.012167 |
|
||
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | -0.012298 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | -0.019662 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | 0.019209 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.030723 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | 0.022364 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.017277 |
|
||
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | 0.012298 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | -0.012167 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.016184 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.017277 |
|
||
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.012298 |
|
||
| 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.012167 |
|
||
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.012190 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | -0.012190 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | -0.012190 |
|
||
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.012190 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.025084 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.011721 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.019662 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.030723 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.019209 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.022364 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.025084 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.011721 |
|
||
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | 0.010787 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.038520 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | -0.022803 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.010787 |
|
||
| 4 1 1 1 | 2 1 2 3 | 5 27 | 3568 | 0.010626 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.016633 |
|
||
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | -0.010787 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.037857 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | 0.011028 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.036685 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | -0.020307 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.009647 |
|
||
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | 0.010711 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.008921 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010711 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | 3555 | -0.008872 |
|
||
| 2 1 3 1 | 1 1 1 3 | 17 27 | 3580 | 0.012697 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.037857 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | 0.014483 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | 0.012605 |
|
||
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | -0.010711 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | 0.014800 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.008921 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.010711 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | 4122 | 0.008872 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.038520 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.022803 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.010787 |
|
||
| 2 2 3 2 | 5 7 1 1 | 21 46 | 4135 | -0.010626 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.016633 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.037857 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.014800 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.037857 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.036685 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.020307 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.009647 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.014483 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.012605 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | -0.011028 |
|
||
| 3 3 2 3 | 2 1 1 1 | 11 47 | 4154 | -0.012697 |
|
||
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | -0.009647 |
|
||
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | 0.009647 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | -0.008572 |
|
||
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.008456 |
|
||
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | -0.009612 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.028875 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.022875 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.008572 |
|
||
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.010738 |
|
||
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | -0.008456 |
|
||
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | 0.009612 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | -0.028875 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | 0.022875 |
|
||
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010738 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | -0.014020 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.014020 |
|
||
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | -0.009739 |
|
||
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | -0.007854 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.009365 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | -0.009739 |
|
||
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.007854 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.009365 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.009739 |
|
||
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.009739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.196154
|
||
|
||
Printed all double excitations greater than 0.007806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.2930 %
|
||
|
||
Double Excitation Contribution : 41.7070 %
|
||
|
||
||T1||/||T2|| : 1.1822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | 0.761651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.395707 |
|
||
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.390931 |
|
||
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.144081 |
|
||
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.144081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.152700
|
||
|
||
Printed all double excitations greater than 0.129162
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21603
|
||
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 0.9382875660 25.5321034591
|
||
2 0.9568264419 26.0365719340
|
||
3 1.2137693203 33.0283433159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.057473467193731
|
||
@@ 4 2 -107.038934591294790
|
||
@@ 4 3 -106.781991712979220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2355 % / 0.8627 %
|
||
|
||
||T1||/||T2|| : 9.4897
|
||
|
||
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 | 17 | | 0.700826 |
|
||
| 3 2 | 1 1 | 10 | | 0.700826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.004798 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.004798 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007083 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.004926 |
|
||
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.004766 |
|
||
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004959 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.004909 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008813 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.006099 |
|
||
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006162 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005267 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009230 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.004838 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.009333 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.013816 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.010438 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.004909 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008813 |
|
||
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006162 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.006099 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.004926 |
|
||
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.004766 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007083 |
|
||
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004959 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006172 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.007557 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006172 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.009253 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.012653 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.005494 |
|
||
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.005935 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005267 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009230 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.013816 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.004838 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009333 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.010438 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.009253 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.012653 |
|
||
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.005935 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.005494 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.011429 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.020160 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.010508 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.011517 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005489 |
|
||
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005338 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006769 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008540 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.017524 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.006004 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.013288 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.018815 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.007181 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.010578 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.004845 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004847 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.004543 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005530 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006322 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004551 |
|
||
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.006751 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.015756 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.007255 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005340 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006516 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008081 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007290 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004847 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.004543 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005530 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006322 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004551 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011429 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.020160 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.010508 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.011517 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005489 |
|
||
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005338 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006769 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008540 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.015756 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007290 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.017524 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.013288 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.018815 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.007181 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.010578 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004845 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007255 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005340 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006516 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006004 |
|
||
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006751 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008081 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.004378 |
|
||
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004208 |
|
||
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004656 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.014115 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011097 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004378 |
|
||
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004208 |
|
||
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004656 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.014115 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.011097 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006756 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006756 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.004738 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.004993 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.004975 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.004738 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.004993 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.004975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.198899
|
||
|
||
|
||
Printed all double excitations greater than 0.004192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2428 % / 0.9531 %
|
||
|
||
||T1||/||T2|| : 9.0898
|
||
|
||
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 | 17 | | 0.701545 |
|
||
| 3 2 | 1 1 | 10 | | -0.701545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008080 |
|
||
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005042 |
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005160 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005160 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007315 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005158 |
|
||
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005003 |
|
||
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | 0.005110 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007315 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | -0.005110 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006016 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.010161 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | 0.005010 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.009759 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.015145 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.011162 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007315 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005110 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.005158 |
|
||
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005003 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007315 |
|
||
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.005110 |
|
||
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.004748 |
|
||
| 4 1 2 2 | 3 6 1 1 | 24 27 | (-) 1402 | 0.004576 |
|
||
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.004634 |
|
||
| 1 1 3 2 | 11 1 1 1 | 35 22 | (-) 1148 | -0.004576 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.010051 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.013454 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.005939 |
|
||
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.006061 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006016 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010161 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.015145 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005010 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009759 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011162 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.010051 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.013454 |
|
||
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.006061 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005939 |
|
||
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005546 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.011067 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.020223 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010268 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.011406 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005546 |
|
||
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005399 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.006679 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.008455 |
|
||
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005546 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.020654 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.006110 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.013026 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.018797 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.007042 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.010543 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.004926 |
|
||
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005480 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005202 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004629 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005480 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006425 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | 0.004526 |
|
||
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.006906 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.017252 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.007342 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005271 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006444 |
|
||
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005480 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009181 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.007141 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005202 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.004629 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005480 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006425 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004526 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011067 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.020223 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.010268 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.011406 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005546 |
|
||
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005399 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006679 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008455 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.017252 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007141 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020654 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.013026 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.018797 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.007042 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.010543 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004926 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007342 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005271 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006444 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006110 |
|
||
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006906 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009181 |
|
||
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.004926 |
|
||
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.004926 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.004511 |
|
||
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004497 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.014060 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011354 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004511 |
|
||
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | -0.004497 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.014060 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.011354 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007009 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007009 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.005498 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.005243 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.006439 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005498 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005243 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198801
|
||
|
||
|
||
Printed all double excitations greater than 0.004374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2157 % / 1.0320 %
|
||
|
||
||T1||/||T2|| : 8.8964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | 0.988404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.022899 |
|
||
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.026810 |
|
||
| 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.025124 |
|
||
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.026200 |
|
||
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.026810 |
|
||
| 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.025124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198748
|
||
|
||
|
||
Printed all double excitations greater than 0.022340
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13617
|
||
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 0.6980315367 18.9944043347
|
||
2 0.7306584786 19.8822285869
|
||
3 0.8048301215 21.9005416600
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.297729496581368
|
||
@@ 5 2 -107.265102554659848
|
||
@@ 5 3 -107.190930911735961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5757 %
|
||
|
||
Double Excitation Contribution : 4.4243 %
|
||
|
||
||T1||/||T2|| : 4.6479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.895963 |
|
||
| 5 1 | 1 3 | 29 | | 0.308865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.045883 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.042561 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.042561 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.051459 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.097048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.195526
|
||
|
||
Printed all double excitations greater than 0.042068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2281 %
|
||
|
||
Double Excitation Contribution : 4.7719 %
|
||
|
||
||T1||/||T2|| : 4.4672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.290915 |
|
||
| 1 5 | 2 2 | 73 | | 0.491082 |
|
||
| 5 1 | 1 3 | 29 | | 0.788723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.050098 |
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.057243 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.079011 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.049336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195170
|
||
|
||
Printed all double excitations greater than 0.043689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1375 %
|
||
|
||
Double Excitation Contribution : 4.8625 %
|
||
|
||
||T1||/||T2|| : 4.4233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 73 | | 0.840154 |
|
||
| 5 1 | 1 3 | 29 | | -0.454627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.052790 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.047920 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.052790 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.047920 |
|
||
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.083441 |
|
||
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.050304 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.048267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.195077
|
||
|
||
Printed all double excitations greater than 0.044102
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27150
|
||
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 0.6384714441 17.3736917734
|
||
2 0.7140800360 19.4311062167
|
||
3 0.7734678460 21.0471307310
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.357289589108333
|
||
@@ 5 2 -107.281680997223560
|
||
@@ 5 3 -107.222293187260718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1378 % / 0.5531 %
|
||
|
||
||T1||/||T2|| : 11.9893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.811733 |
|
||
| 5 1 | 1 3 | 29 | | 0.512719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | -0.003441 |
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.007953 |
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.004402 |
|
||
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.007789 |
|
||
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.010067 |
|
||
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004284 |
|
||
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.005892 |
|
||
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004613 |
|
||
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006766 |
|
||
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005273 |
|
||
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.010067 |
|
||
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004284 |
|
||
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.004149 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.008795 |
|
||
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.008487 |
|
||
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.007824 |
|
||
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | 0.003591 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004744 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006599 |
|
||
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005395 |
|
||
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006307 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.008636 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.015536 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.008840 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.016481 |
|
||
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.003468 |
|
||
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004510 |
|
||
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005395 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004744 |
|
||
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006307 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.008840 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.016481 |
|
||
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.003468 |
|
||
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004510 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.008636 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.015536 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006599 |
|
||
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.012578 |
|
||
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003491 |
|
||
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004483 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.006865 |
|
||
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.012320 |
|
||
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.009494 |
|
||
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | -0.003382 |
|
||
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004291 |
|
||
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006262 |
|
||
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.008830 |
|
||
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.004989 |
|
||
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006867 |
|
||
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004375 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.007436 |
|
||
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | -0.003639 |
|
||
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007487 |
|
||
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.012578 |
|
||
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003491 |
|
||
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004483 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.005341 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.007171 |
|
||
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | 0.003452 |
|
||
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.003837 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004258 |
|
||
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.011181 |
|
||
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009002 |
|
||
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.010145 |
|
||
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.003920 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007768 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.006884 |
|
||
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.010252 |
|
||
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.006424 |
|
||
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.007005 |
|
||
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.008899 |
|
||
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.005053 |
|
||
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004811 |
|
||
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005889 |
|
||
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005129 |
|
||
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004099 |
|
||
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.005889 |
|
||
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.003452 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.003837 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004258 |
|
||
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.011181 |
|
||
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009002 |
|
||
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.010145 |
|
||
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.003920 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007768 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.006884 |
|
||
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.010252 |
|
||
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.006424 |
|
||
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.007005 |
|
||
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.005889 |
|
||
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.008899 |
|
||
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.005053 |
|
||
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004811 |
|
||
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005889 |
|
||
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005129 |
|
||
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004099 |
|
||
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.004811 |
|
||
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.004811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.199308
|
||
|
||
|
||
Printed all double excitations greater than 0.003325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2300 % / 1.0174 %
|
||
|
||
||T1||/||T2|| : 8.8976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.529853 |
|
||
| 1 5 | 2 2 | 73 | | 0.557186 |
|
||
| 5 1 | 1 3 | 29 | | 0.623764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.025885 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.026742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198749
|
||
|
||
|
||
Printed all double excitations greater than 0.022337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1870 % / 0.5356 %
|
||
|
||
||T1||/||T2|| : 11.7214
|
||
|
||
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 | 43 | | -0.657507 |
|
||
| 6 2 | 2 1 | 44 | | 0.236965 |
|
||
| 7 3 | 1 1 | 51 | | -0.657507 |
|
||
| 7 3 | 2 1 | 52 | | 0.236965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010490 |
|
||
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005460 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.011770 |
|
||
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.005272 |
|
||
| 5 2 1 2 | 1 3 3 1 | 29 42 | (-) 3473 | -0.006505 |
|
||
| 5 2 1 2 | 2 3 3 1 | 30 42 | (-) 3474 | -0.003914 |
|
||
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003899 |
|
||
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004172 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004773 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (-) 3419 | 0.003643 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.007006 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.010401 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.007488 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009838 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.004636 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.006648 |
|
||
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.004848 |
|
||
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.005615 |
|
||
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.013729 |
|
||
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.006221 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004486 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004446 |
|
||
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003439 |
|
||
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003899 |
|
||
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004172 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004773 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (-) 4067 | 0.003643 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.011770 |
|
||
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.005272 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 50 | (-) 4121 | -0.006505 |
|
||
| 5 3 1 3 | 6 4 1 1 | 6 50 | (-) 4122 | -0.003914 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004486 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004446 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.007006 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.010401 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.007488 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.009838 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.004636 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.006648 |
|
||
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.004848 |
|
||
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.005615 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.010757 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.010490 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004459 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007280 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003490 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.005460 |
|
||
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.013729 |
|
||
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.006221 |
|
||
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003439 |
|
||
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009161 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.005273 |
|
||
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.009161 |
|
||
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.005273 |
|
||
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004432 |
|
||
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.004432 |
|
||
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.007867 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.005435 |
|
||
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.004610 |
|
||
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.004135 |
|
||
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005387 |
|
||
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.007260 |
|
||
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.003420 |
|
||
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003973 |
|
||
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003523 |
|
||
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.007867 |
|
||
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004470 |
|
||
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.004610 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.007582 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.006594 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.006169 |
|
||
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003530 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008312 |
|
||
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.005130 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (+) 8281 | -0.005790 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.005953 |
|
||
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003831 |
|
||
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006208 |
|
||
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005012 |
|
||
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.008312 |
|
||
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.005130 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.009161 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.005273 |
|
||
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009161 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.005273 |
|
||
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.004432 |
|
||
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004432 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.005435 |
|
||
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | 0.004135 |
|
||
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005387 |
|
||
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.007260 |
|
||
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003420 |
|
||
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003973 |
|
||
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.007867 |
|
||
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003523 |
|
||
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007867 |
|
||
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.004610 |
|
||
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004470 |
|
||
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.004610 |
|
||
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.008312 |
|
||
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.005130 |
|
||
| 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | -0.006208 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (+) 11355 | -0.005790 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.005953 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.007582 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006594 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.006169 |
|
||
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003530 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.008312 |
|
||
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.005130 |
|
||
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003831 |
|
||
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005012 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004172 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004172 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.010757 |
|
||
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007280 |
|
||
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003490 |
|
||
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199276
|
||
|
||
|
||
Printed all double excitations greater than 0.003400
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12200
|
||
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 0.6164676678 16.7749385605
|
||
2 0.7013034084 19.0834364939
|
||
3 0.9956734195 27.0936519666
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.379293365479271
|
||
@@ 6 2 -107.294457624833370
|
||
@@ 6 3 -107.000087613704110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5450 %
|
||
|
||
Double Excitation Contribution : 4.4550 %
|
||
|
||
||T1||/||T2|| : 4.6311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.940034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.074022 |
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.048432 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.054304 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.047297 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.058896 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.048085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.195494
|
||
|
||
Printed all double excitations greater than 0.042214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9373 %
|
||
|
||
Double Excitation Contribution : 4.0627 %
|
||
|
||
||T1||/||T2|| : 4.8594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.960382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.048101 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.048497 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.049418 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.049985 |
|
||
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.060286 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.061024 |
|
||
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.046743 |
|
||
| 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | 0.043248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.195895
|
||
|
||
Printed all double excitations greater than 0.040313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4109 %
|
||
|
||
Double Excitation Contribution : 4.5891 %
|
||
|
||
||T1||/||T2|| : 4.5597
|
||
|
||
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 | 25 | | 0.965642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.047979 |
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.056141 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.047052 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.079109 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.045274 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.050066 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.055431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195357
|
||
|
||
Printed all double excitations greater than 0.042844
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24345
|
||
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 0.5670640281 15.4305971408
|
||
2 0.6937017740 18.8765854993
|
||
3 0.9858691692 26.8268647442
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.428697005122388
|
||
@@ 6 2 -107.302059259244672
|
||
@@ 6 3 -107.009891864027111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0189 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1965 % / 0.7846 %
|
||
|
||
||T1||/||T2|| : 10.0465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.950202 |
|
||
| 6 1 | 2 3 | 18 | | -0.260153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.026004 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021542 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024931 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023735 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.021840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199017
|
||
|
||
|
||
Printed all double excitations greater than 0.019810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1786 % / 0.9486 %
|
||
|
||
||T1||/||T2|| : 9.3658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.982221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.024594 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.024668 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025790 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.025349 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.037090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3005 % / 1.0624 %
|
||
|
||
||T1||/||T2|| : 8.5072
|
||
|
||
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 | 25 | | 0.964044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.028577 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.023623 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.029518 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.028661 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.026050 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.028580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198632
|
||
|
||
|
||
Printed all double excitations greater than 0.023349
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12200
|
||
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 0.6164676678 16.7749385605
|
||
2 0.7013034084 19.0834364939
|
||
3 0.9956734195 27.0936519666
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.379293365479271
|
||
@@ 7 2 -107.294457624833370
|
||
@@ 7 3 -107.000087613704153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5450 %
|
||
|
||
Double Excitation Contribution : 4.4550 %
|
||
|
||
||T1||/||T2|| : 4.6311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.940034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.048432 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.074022 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.047297 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.054304 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.058896 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.048085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.195494
|
||
|
||
Printed all double excitations greater than 0.042214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9373 %
|
||
|
||
Double Excitation Contribution : 4.0627 %
|
||
|
||
||T1||/||T2|| : 4.8594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.960382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.048497 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.048101 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.049985 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.049418 |
|
||
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.060286 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.061024 |
|
||
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.046743 |
|
||
| 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | 0.043248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.195895
|
||
|
||
Printed all double excitations greater than 0.040313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4109 %
|
||
|
||
Double Excitation Contribution : 4.5891 %
|
||
|
||
||T1||/||T2|| : 4.5597
|
||
|
||
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 | 28 | | 0.965642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.047979 |
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.045274 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.050066 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.055431 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.047052 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.056141 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.079109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195357
|
||
|
||
Printed all double excitations greater than 0.042844
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24345
|
||
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 0.5670640281 15.4305971408
|
||
2 0.6937017740 18.8765854993
|
||
3 0.9858691692 26.8268647442
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.428697005122388
|
||
@@ 7 2 -107.302059259244672
|
||
@@ 7 3 -107.009891864027125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0189 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1965 % / 0.7846 %
|
||
|
||
||T1||/||T2|| : 10.0465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.950202 |
|
||
| 7 1 | 2 3 | 18 | | -0.260153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.026004 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024931 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021542 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023735 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.021840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199017
|
||
|
||
|
||
Printed all double excitations greater than 0.019810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1786 % / 0.9486 %
|
||
|
||
||T1||/||T2|| : 9.3658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.982221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.024668 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.024594 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.025349 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025790 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.037090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3005 % / 1.0624 %
|
||
|
||
||T1||/||T2|| : 8.5072
|
||
|
||
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 | 28 | | 0.964044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.028661 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.026050 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.028580 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.023623 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.028577 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.029518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198632
|
||
|
||
|
||
Printed all double excitations greater than 0.023349
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10808
|
||
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 0.8339284387 22.6923471481
|
||
2 0.8367031474 22.7678508143
|
||
3 1.2155511507 33.0768293874
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.161832594576936
|
||
@@ 8 2 -107.159057885813468
|
||
@@ 8 3 -106.780209882581076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2651 %
|
||
|
||
Double Excitation Contribution : 2.7349 %
|
||
|
||
||T1||/||T2|| : 5.9636
|
||
|
||
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 | 18 | | -0.671633 |
|
||
| 7 2 | 1 1 | 10 | | 0.671633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010438 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.010614 |
|
||
| 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.007158 |
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.011826 |
|
||
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.006619 |
|
||
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.008559 |
|
||
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.006788 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.012238 |
|
||
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.008559 |
|
||
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.011396 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007818 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.010614 |
|
||
| 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.007158 |
|
||
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.011826 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.006788 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.012238 |
|
||
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.008559 |
|
||
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.006619 |
|
||
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.008559 |
|
||
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.011396 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010438 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007818 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 9 | 2877 | -0.006757 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.007007 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.018380 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.010940 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.018380 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.010940 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007656 |
|
||
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007656 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.013037 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.013007 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010552 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.015874 |
|
||
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007304 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008147 |
|
||
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.006765 |
|
||
| 2 3 5 1 | 6 1 2 2 | 54 8 | 2875 | -0.006626 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.015851 |
|
||
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | -0.007572 |
|
||
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.015851 |
|
||
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007758 |
|
||
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007758 |
|
||
| 6 1 1 3 | 7 3 3 1 | 23 27 | 3889 | 0.008268 |
|
||
| 5 1 2 3 | 4 3 1 1 | 28 27 | 3894 | 0.008268 |
|
||
| 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | 0.008105 |
|
||
| 2 1 5 3 | 1 2 2 1 | 49 26 | 3860 | 0.016770 |
|
||
| 2 1 5 3 | 2 2 2 1 | 50 26 | 3861 | -0.009471 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011485 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.016770 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009471 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 5792 | 0.006757 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.007007 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.018380 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.010940 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.018380 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.010940 |
|
||
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007656 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007656 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.015851 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.013037 |
|
||
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007758 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.013007 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010552 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.015874 |
|
||
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007304 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008147 |
|
||
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.006765 |
|
||
| 3 2 5 1 | 6 1 2 2 | 54 8 | 5790 | 0.006626 |
|
||
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | 0.007572 |
|
||
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.015851 |
|
||
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007758 |
|
||
| 7 1 1 2 | 3 9 3 1 | 19 30 | 6965 | 0.008268 |
|
||
| 5 1 3 2 | 3 9 1 1 | 30 30 | 6976 | -0.008268 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.016770 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009471 |
|
||
| 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | -0.008105 |
|
||
| 3 1 5 2 | 2 8 1 1 | 43 29 | 6934 | 0.016770 |
|
||
| 3 1 5 2 | 3 8 1 1 | 44 29 | 6935 | -0.009471 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011485 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.010614 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | 9012 | 0.007555 |
|
||
| 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | 0.007158 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.024230 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009343 |
|
||
| 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.011067 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.008559 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.021155 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.022580 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.011826 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.014284 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.012712 |
|
||
| 7 1 2 1 | 8 12 1 2 | 17 25 | 9027 | 0.006878 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.008836 |
|
||
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.006938 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.031953 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.024806 |
|
||
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.011457 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.011396 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014615 |
|
||
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.006976 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.014962 |
|
||
| 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.010622 |
|
||
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.008559 |
|
||
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.007134 |
|
||
| 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | -0.008763 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.011676 |
|
||
| 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | 0.007158 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.021155 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.022580 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.011826 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.014284 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.012712 |
|
||
| 7 2 2 2 | 5 7 1 1 | 14 46 | 9675 | -0.006878 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.024230 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009343 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.011067 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.008559 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.010614 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | 9660 | -0.007555 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.031953 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.014962 |
|
||
| 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.010622 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.008559 |
|
||
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.007134 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.008836 |
|
||
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.006938 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.006976 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.024806 |
|
||
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.011457 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.011396 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014615 |
|
||
| 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | 0.008763 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.011676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.197246
|
||
|
||
Printed all double excitations greater than 0.006615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3321 %
|
||
|
||
Double Excitation Contribution : 3.6679 %
|
||
|
||
||T1||/||T2|| : 5.1248
|
||
|
||
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 | 18 | | 0.672549 |
|
||
| 7 2 | 1 1 | 10 | | 0.672549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.055378 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.055378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
Printed all single excitations greater than 0.196298
|
||
|
||
Printed all double excitations greater than 0.038303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0265 %
|
||
|
||
Double Excitation Contribution : 4.9735 %
|
||
|
||
||T1||/||T2|| : 4.3711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.970587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.049828 |
|
||
| 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.047697 |
|
||
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.049828 |
|
||
| 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.047697 |
|
||
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.053655 |
|
||
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.048815 |
|
||
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.048815 |
|
||
| 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.048860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.194963
|
||
|
||
Printed all double excitations greater than 0.044603
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21585
|
||
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 0.8047273719 21.8977457002
|
||
2 0.8306433058 22.6029541355
|
||
3 1.1845140146 32.2322659528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.191033661371961
|
||
@@ 8 2 -107.165117727441910
|
||
@@ 8 3 -106.811247018661049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1592 % / 0.5825 %
|
||
|
||
||T1||/||T2|| : 11.5687
|
||
|
||
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 | 18 | | 0.667683 |
|
||
| 6 3 | 2 1 | 19 | | -0.214810 |
|
||
| 7 2 | 1 1 | 10 | | 0.667683 |
|
||
| 7 2 | 2 1 | 11 | | -0.214810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004831 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004139 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004321 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003958 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004139 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008587 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004321 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005611 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003794 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004831 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003958 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003507 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009239 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005485 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006041 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005137 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004201 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.006499 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005184 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005493 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.007859 |
|
||
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003687 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004078 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007644 |
|
||
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003811 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.008492 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.005203 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004828 |
|
||
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.004262 |
|
||
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.003609 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.005965 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005880 |
|
||
| 2 1 5 3 | 7 3 1 1 | 48 27 | (-) 3914 | 0.003480 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005250 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007988 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004518 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003507 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006041 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005137 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009239 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005485 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004201 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007644 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.006499 |
|
||
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003811 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005184 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005493 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.007859 |
|
||
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003687 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004078 |
|
||
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.004262 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005965 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005880 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007988 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004518 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.008492 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.005203 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004828 |
|
||
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.003609 |
|
||
| 3 1 5 2 | 1 9 1 1 | 42 30 | (-) 6988 | 0.003480 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005250 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.003909 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005458 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004873 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.003774 |
|
||
| 8 1 1 1 | 2 12 2 2 | 5 25 | (-) 9015 | -0.003539 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.011869 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004630 |
|
||
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005444 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004350 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.007995 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.010050 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.007144 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.010940 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.005913 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.004599 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006989 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004953 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006144 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004211 |
|
||
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003535 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.015313 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.011896 |
|
||
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.005518 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.005767 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007187 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.003882 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006091 |
|
||
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.005124 |
|
||
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004210 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004006 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005784 |
|
||
| 8 2 1 2 | 2 7 1 1 | 2 46 | (-) 9663 | 0.003539 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.007995 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.010050 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.007144 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.010940 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.005913 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004599 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006989 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004953 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006144 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008587 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.011869 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004630 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005611 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005444 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004350 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.003882 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.003909 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005458 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004873 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.003774 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.015313 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006091 |
|
||
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005124 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004211 |
|
||
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003535 |
|
||
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003794 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.011896 |
|
||
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.005518 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005767 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007187 |
|
||
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004210 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004006 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199257
|
||
|
||
|
||
Printed all double excitations greater than 0.003445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1932 % / 0.9310 %
|
||
|
||
||T1||/||T2|| : 9.3783
|
||
|
||
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 | 18 | | 0.676466 |
|
||
| 7 2 | 1 1 | 10 | | -0.676466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.028772 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.028772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
|
||
Printed all single excitations greater than 0.198873
|
||
|
||
|
||
Printed all double excitations greater than 0.021206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2154 % / 6.3906 %
|
||
|
||
||T1||/||T2|| : 3.7600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.955321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.145339 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.056043 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.145339 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.056043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.193281
|
||
|
||
|
||
Printed all double excitations greater than 0.051404
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 81
|
||
Number of t2 amplitudes : 13764
|
||
Total number of amplitudes in ccsd : 13845
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -107.9957610332400719
|
||
Iter. 1: Coupled cluster CC3 energy : -108.0045895910431710
|
||
Iter. 2: Coupled cluster CC3 energy : -108.0047389624277372
|
||
Iter. 3: Coupled cluster CC3 energy : -108.0048821576344551
|
||
Iter. 4: Coupled cluster CC3 energy : -108.0048881108475456
|
||
Iter. 5: Coupled cluster CC3 energy : -108.0048857498970420
|
||
Iter. 6: Coupled cluster CC3 energy : -108.0048862034284980
|
||
Iter. 7: Coupled cluster CC3 energy : -108.0048862213169940
|
||
Iter. 8: Coupled cluster CC3 energy : -108.0048862173978677
|
||
|
||
CC3 energy converged to within 0.10D-07 is -108.004886217398
|
||
Final 2-norm of the CC vector function: 3.58045682D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -107.6387066253
|
||
|
||
Total RSTAR energy: -107.9957610332
|
||
|
||
Total CC3 energy: -108.0048862174
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 13845
|
||
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= 0.819271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7280369863 19.8108941522
|
||
2 0.7452281753 20.2786902027
|
||
3 0.8173291555 22.2406576766
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.276849231138684
|
||
@@ 1 2 -107.259658042077660
|
||
@@ 1 3 -107.187557061885641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5419 %
|
||
|
||
Double Excitation Contribution : 5.4581 %
|
||
|
||
||T1||/||T2|| : 4.1619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.585576 |
|
||
| 1 1 | 2 3 | 28 | | 0.303339 |
|
||
| 5 5 | 1 2 | 68 | | 0.708132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.052339 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.046895 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.046895 |
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.051529 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.051529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.194465
|
||
|
||
Printed all double excitations greater than 0.046725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1484 %
|
||
|
||
Double Excitation Contribution : 4.8516 %
|
||
|
||
||T1||/||T2|| : 4.4285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.754845 |
|
||
| 5 5 | 1 2 | 68 | | 0.580623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.056284 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.089536 |
|
||
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.050867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.195088
|
||
|
||
Printed all double excitations greater than 0.044053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9187 %
|
||
|
||
Double Excitation Contribution : 6.0813 %
|
||
|
||
||T1||/||T2|| : 3.9299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.902217 |
|
||
| 5 5 | 1 2 | 68 | | -0.294896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.088489 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.053089 |
|
||
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.049613 |
|
||
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.063773 |
|
||
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.056621 |
|
||
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.063773 |
|
||
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.056621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.193823
|
||
|
||
Printed all double excitations greater than 0.049320
|
||
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= 0.817329
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.728035 19.810833
|
||
2 0.745226 20.278641
|
||
3 0.817328 22.240618
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.187558527098304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5418 %
|
||
|
||
Double Excitation Contribution : 5.4582 %
|
||
|
||
||T1||/||T2|| : 4.1619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.585603 |
|
||
| 1 1 | 2 3 | 28 | | 0.303335 |
|
||
| 5 5 | 1 2 | 68 | | 0.708112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.052338 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.046894 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.046894 |
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.051531 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.051531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.194465
|
||
|
||
Printed all double excitations greater than 0.046725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1484 %
|
||
|
||
Double Excitation Contribution : 4.8516 %
|
||
|
||
||T1||/||T2|| : 4.4285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.754838 |
|
||
| 5 5 | 1 2 | 68 | | 0.580631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.056283 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.089536 |
|
||
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.050867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.195088
|
||
|
||
Printed all double excitations greater than 0.044053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9188 %
|
||
|
||
Double Excitation Contribution : 6.0812 %
|
||
|
||
||T1||/||T2|| : 3.9299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.902218 |
|
||
| 5 5 | 1 2 | 68 | | -0.294892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.088489 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.053090 |
|
||
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.049613 |
|
||
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.063773 |
|
||
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.056621 |
|
||
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.063773 |
|
||
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.056621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.193823
|
||
|
||
Printed all double excitations greater than 0.049320
|
||
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= 0.745226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.728042 19.811036
|
||
2 0.745221 20.278501
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.259664999813381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5669 %
|
||
|
||
Double Excitation Contribution : 5.4331 %
|
||
|
||
||T1||/||T2|| : 4.1720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.585405 |
|
||
| 1 1 | 2 3 | 28 | | 0.303370 |
|
||
| 5 5 | 1 2 | 68 | | 0.708428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.052186 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.046739 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.046739 |
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.051343 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.051343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.194491
|
||
|
||
Printed all double excitations greater than 0.046618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1677 %
|
||
|
||
Double Excitation Contribution : 4.8323 %
|
||
|
||
||T1||/||T2|| : 4.4378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.755597 |
|
||
| 5 5 | 1 2 | 68 | | 0.579909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.056122 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.089240 |
|
||
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.050772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.195108
|
||
|
||
Printed all double excitations greater than 0.043965
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.728042
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.728046 19.811127
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.276840665296646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5724 %
|
||
|
||
Double Excitation Contribution : 5.4276 %
|
||
|
||
||T1||/||T2|| : 4.1742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.585436 |
|
||
| 1 1 | 2 3 | 28 | | 0.303381 |
|
||
| 5 5 | 1 2 | 68 | | 0.708436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.052150 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.046704 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.046704 |
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.051306 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.051306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.194497
|
||
|
||
Printed all double excitations greater than 0.046595
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27609
|
||
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= 0.807072
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6427801618 17.4909379459
|
||
2 0.7140091254 19.4291766395
|
||
3 0.8053890638 21.9157512539
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.362106055576930
|
||
@@ 1 2 -107.290877092042933
|
||
@@ 1 3 -107.199497153587089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2505 % / 0.5745 %
|
||
|
||
||T1||/||T2|| : 10.9640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.702882 |
|
||
| 1 1 | 2 3 | 28 | | 0.211644 |
|
||
| 5 5 | 1 2 | 68 | | 0.649804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.019833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199173
|
||
|
||
|
||
Printed all double excitations greater than 0.018166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4015 % / 1.3503 %
|
||
|
||
||T1||/||T2|| : 7.4889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.659022 |
|
||
| 1 1 | 2 3 | 28 | | -0.424393 |
|
||
| 5 5 | 1 2 | 68 | | -0.598012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.039234 |
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.027453 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.027453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198240
|
||
|
||
|
||
Printed all double excitations greater than 0.026471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4468 % / 1.5756 %
|
||
|
||
||T1||/||T2|| : 6.9604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.867840 |
|
||
| 5 5 | 1 2 | 68 | | -0.435504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.044208 |
|
||
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.031299 |
|
||
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.031299 |
|
||
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.029614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.197967
|
||
|
||
|
||
Printed all double excitations greater than 0.028442
|
||
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= 0.805389
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.642778 17.490893
|
||
2 0.714005 19.429069
|
||
3 0.805385 21.915632
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.199501518211946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2505 % / 0.5745 %
|
||
|
||
||T1||/||T2|| : 10.9640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.702885 |
|
||
| 1 1 | 2 3 | 28 | | 0.211642 |
|
||
| 5 5 | 1 2 | 68 | | 0.649802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.019833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199173
|
||
|
||
|
||
Printed all double excitations greater than 0.018166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4015 % / 1.3503 %
|
||
|
||
||T1||/||T2|| : 7.4888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.659021 |
|
||
| 1 1 | 2 3 | 28 | | -0.424387 |
|
||
| 5 5 | 1 2 | 68 | | -0.598017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.039234 |
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.027453 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.027453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198240
|
||
|
||
|
||
Printed all double excitations greater than 0.026471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4468 % / 1.5756 %
|
||
|
||
||T1||/||T2|| : 6.9604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.867844 |
|
||
| 5 5 | 1 2 | 68 | | -0.435497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.044208 |
|
||
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.031299 |
|
||
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.031299 |
|
||
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.029614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.197967
|
||
|
||
|
||
Printed all double excitations greater than 0.028442
|
||
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= 0.714005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.642761 17.490426
|
||
2 0.713997 19.428848
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.290889169915431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1785 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2490 % / 0.5725 %
|
||
|
||
||T1||/||T2|| : 10.9879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.702826 |
|
||
| 1 1 | 2 3 | 28 | | 0.211687 |
|
||
| 5 5 | 1 2 | 68 | | 0.649887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.019733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.199177
|
||
|
||
|
||
Printed all double excitations greater than 0.018127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3990 % / 1.3422 %
|
||
|
||
||T1||/||T2|| : 7.5122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.659286 |
|
||
| 1 1 | 2 3 | 28 | | -0.424329 |
|
||
| 5 5 | 1 2 | 68 | | -0.597855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.039026 |
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.027349 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.027349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198251
|
||
|
||
|
||
Printed all double excitations greater than 0.026391
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.642761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.642748 17.490060
|
||
|
||
Converged root to diff. 0.000013 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.362138318406039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2480 % / 0.5712 %
|
||
|
||
||T1||/||T2|| : 11.0028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.702857 |
|
||
| 1 1 | 2 3 | 28 | | 0.211671 |
|
||
| 5 5 | 1 2 | 68 | | 0.649883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.019678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.199179
|
||
|
||
|
||
Printed all double excitations greater than 0.018103
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12208
|
||
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= 0.947293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6354018265 17.2901632288
|
||
2 0.7200791233 19.5943496859
|
||
3 0.9439303522 25.6856514812
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.369484390890548
|
||
@@ 2 2 -107.284807094091065
|
||
@@ 2 3 -107.060955865196050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7141 %
|
||
|
||
Double Excitation Contribution : 5.2859 %
|
||
|
||
||T1||/||T2|| : 4.2330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.958753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.058084 |
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.090311 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.061688 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.061435 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.055383 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.194642
|
||
|
||
Printed all double excitations greater than 0.045982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4561 %
|
||
|
||
Double Excitation Contribution : 5.5439 %
|
||
|
||
||T1||/||T2|| : 4.1277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.966610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.055497 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.100848 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.058501 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055023 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.060390 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055498 |
|
||
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.047746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.194377
|
||
|
||
Printed all double excitations greater than 0.047091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9260 %
|
||
|
||
Double Excitation Contribution : 5.0740 %
|
||
|
||
||T1||/||T2|| : 4.3253
|
||
|
||
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 | 22 | | 0.966550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.056522 |
|
||
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.059597 |
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.073393 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.056266 |
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053497 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.050712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.194860
|
||
|
||
Printed all double excitations greater than 0.045051
|
||
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= 0.943930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.635401 17.290142
|
||
2 0.720077 19.594293
|
||
3 0.943930 25.685638
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.060956372265053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7141 %
|
||
|
||
Double Excitation Contribution : 5.2859 %
|
||
|
||
||T1||/||T2|| : 4.2330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.958753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.058084 |
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.090311 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.061688 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.061435 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.055383 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.194642
|
||
|
||
Printed all double excitations greater than 0.045982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4561 %
|
||
|
||
Double Excitation Contribution : 5.5439 %
|
||
|
||
||T1||/||T2|| : 4.1277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.966610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.055497 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.100848 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.058501 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055023 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.060391 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055498 |
|
||
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.047746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.194377
|
||
|
||
Printed all double excitations greater than 0.047091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9260 %
|
||
|
||
Double Excitation Contribution : 5.0740 %
|
||
|
||
||T1||/||T2|| : 4.3253
|
||
|
||
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 | 22 | | 0.966549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.056522 |
|
||
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.059597 |
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.073393 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.056266 |
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053497 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.050712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.194860
|
||
|
||
Printed all double excitations greater than 0.045051
|
||
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= 0.720077
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.635425 17.290806
|
||
2 0.720078 19.594321
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.284808159009344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7743 %
|
||
|
||
Double Excitation Contribution : 5.2257 %
|
||
|
||
||T1||/||T2|| : 4.2586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.959093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057438 |
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.089544 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.061449 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.060838 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.055136 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.194704
|
||
|
||
Printed all double excitations greater than 0.045720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5357 %
|
||
|
||
Double Excitation Contribution : 5.4643 %
|
||
|
||
||T1||/||T2|| : 4.1594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.967019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.054891 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.099670 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.057994 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.054793 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.059825 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055249 |
|
||
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.047358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.194459
|
||
|
||
Printed all double excitations greater than 0.046752
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.635425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.635436 17.291081
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.369450675775212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7944 %
|
||
|
||
Double Excitation Contribution : 5.2056 %
|
||
|
||
||T1||/||T2|| : 4.2673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.959207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057224 |
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.089289 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.061366 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.060645 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.055053 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.194725
|
||
|
||
Printed all double excitations greater than 0.045631
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24363
|
||
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= 0.933001
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5477702404 14.9055864695
|
||
2 0.7041230117 19.1601618034
|
||
3 0.9303053054 25.3148950966
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.457115977026888
|
||
@@ 2 2 -107.300763205662335
|
||
@@ 2 3 -107.074580912041455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1864 % / 0.8702 %
|
||
|
||
||T1||/||T2|| : 9.6770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.953601 |
|
||
| 6 5 | 2 2 | 47 | | -0.257671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.022061 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023287 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.029120 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.026784 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.027999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198941
|
||
|
||
|
||
Printed all double excitations greater than 0.020558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4253 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3384 % / 1.2363 %
|
||
|
||
||T1||/||T2|| : 7.9059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.978870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.028314 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.030275 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030550 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027281 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030309 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027610 |
|
||
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.029257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
|
||
Printed all double excitations greater than 0.025098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3964 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3973 % / 1.2063 %
|
||
|
||
||T1||/||T2|| : 7.8332
|
||
|
||
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 | 22 | | 0.969896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | (+) 1769 | 0.025838 |
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.028605 |
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.029599 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028506 |
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.033049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198390
|
||
|
||
|
||
Printed all double excitations greater than 0.025327
|
||
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= 0.930305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547768 14.905516
|
||
2 0.704118 19.160015
|
||
3 0.930301 25.314780
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.074585156051015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1864 % / 0.8702 %
|
||
|
||
||T1||/||T2|| : 9.6770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.953601 |
|
||
| 6 5 | 2 2 | 47 | | -0.257671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.022061 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023287 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.029120 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.026784 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.027999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198941
|
||
|
||
|
||
Printed all double excitations greater than 0.020558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4253 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3384 % / 1.2363 %
|
||
|
||
||T1||/||T2|| : 7.9059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.978870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.028314 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.030275 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030550 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027281 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030309 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027610 |
|
||
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.029257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
|
||
Printed all double excitations greater than 0.025098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3964 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3973 % / 1.2063 %
|
||
|
||
||T1||/||T2|| : 7.8333
|
||
|
||
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 | 22 | | 0.969896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | (+) 1769 | 0.025838 |
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.028606 |
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.029599 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028506 |
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.033049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198390
|
||
|
||
|
||
Printed all double excitations greater than 0.025327
|
||
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= 0.704118
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547775 14.905711
|
||
2 0.704099 19.159495
|
||
|
||
Converged root to diff. 0.000019 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.300787704124517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1847 % / 0.8616 %
|
||
|
||
||T1||/||T2|| : 9.7248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.953695 |
|
||
| 6 5 | 2 2 | 47 | | -0.257446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.021805 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023203 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.028881 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.026681 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.027756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.020458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3334 % / 1.2195 %
|
||
|
||
||T1||/||T2|| : 7.9623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.978951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.028014 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.029917 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030291 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027174 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030038 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027495 |
|
||
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.029022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198441
|
||
|
||
|
||
Printed all double excitations greater than 0.024923
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.547775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547788 14.906079
|
||
|
||
Converged root to diff. -0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.457097867919714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1837 % / 0.8562 %
|
||
|
||
||T1||/||T2|| : 9.7553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.953761 |
|
||
| 6 5 | 2 2 | 47 | | -0.257315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.021658 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023151 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.028728 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.026611 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.027597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198957
|
||
|
||
|
||
Printed all double excitations greater than 0.020395
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12208
|
||
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= 0.947293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6354018265 17.2901632288
|
||
2 0.7200791233 19.5943496859
|
||
3 0.9439303522 25.6856514812
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.369484390890563
|
||
@@ 3 2 -107.284807094091065
|
||
@@ 3 3 -107.060955865196078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7141 %
|
||
|
||
Double Excitation Contribution : 5.2859 %
|
||
|
||
||T1||/||T2|| : 4.2330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.958753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.058084 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.061435 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.055383 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.090311 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.061688 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.194642
|
||
|
||
Printed all double excitations greater than 0.045982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4561 %
|
||
|
||
Double Excitation Contribution : 5.5439 %
|
||
|
||
||T1||/||T2|| : 4.1277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.966610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.055497 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.100848 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.060390 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055498 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.058501 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055023 |
|
||
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.047746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.194377
|
||
|
||
Printed all double excitations greater than 0.047091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9260 %
|
||
|
||
Double Excitation Contribution : 5.0740 %
|
||
|
||
||T1||/||T2|| : 4.3253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.966550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.059597 |
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.056266 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.073393 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.056522 |
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053497 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.050712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.194860
|
||
|
||
Printed all double excitations greater than 0.045051
|
||
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= 0.943930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.635401 17.290142
|
||
2 0.720077 19.594293
|
||
3 0.943930 25.685638
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.060956372265068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7141 %
|
||
|
||
Double Excitation Contribution : 5.2859 %
|
||
|
||
||T1||/||T2|| : 4.2330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.958753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.058084 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.061435 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.055383 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.090311 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.061688 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.194642
|
||
|
||
Printed all double excitations greater than 0.045982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4561 %
|
||
|
||
Double Excitation Contribution : 5.5439 %
|
||
|
||
||T1||/||T2|| : 4.1277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.966610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.055497 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.100848 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.060391 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055498 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.058501 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055023 |
|
||
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.047746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.194377
|
||
|
||
Printed all double excitations greater than 0.047091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9260 %
|
||
|
||
Double Excitation Contribution : 5.0740 %
|
||
|
||
||T1||/||T2|| : 4.3253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.966549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.059597 |
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.056266 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.073393 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.056522 |
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053497 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.050712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.194860
|
||
|
||
Printed all double excitations greater than 0.045051
|
||
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= 0.720077
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.635425 17.290806
|
||
2 0.720078 19.594321
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.284808159009344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7743 %
|
||
|
||
Double Excitation Contribution : 5.2257 %
|
||
|
||
||T1||/||T2|| : 4.2586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.959093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057438 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.060838 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.055136 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.089544 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.061449 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.194704
|
||
|
||
Printed all double excitations greater than 0.045720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5357 %
|
||
|
||
Double Excitation Contribution : 5.4643 %
|
||
|
||
||T1||/||T2|| : 4.1594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.967019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.054891 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.099670 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.059825 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055249 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.057994 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.054793 |
|
||
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.047358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.194459
|
||
|
||
Printed all double excitations greater than 0.046752
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.635425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.635436 17.291081
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.369450675775227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7944 %
|
||
|
||
Double Excitation Contribution : 5.2056 %
|
||
|
||
||T1||/||T2|| : 4.2673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.959207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057224 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.060645 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.055053 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.089289 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.061366 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.194725
|
||
|
||
Printed all double excitations greater than 0.045631
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24363
|
||
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= 0.933001
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5477702404 14.9055864695
|
||
2 0.7041230117 19.1601618034
|
||
3 0.9303053054 25.3148950966
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.457115977026902
|
||
@@ 3 2 -107.300763205662335
|
||
@@ 3 3 -107.074580912041469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1864 % / 0.8702 %
|
||
|
||
||T1||/||T2|| : 9.6770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.953601 |
|
||
| 7 5 | 2 2 | 47 | | -0.257671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.022061 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.029120 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.026784 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023287 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.027999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198941
|
||
|
||
|
||
Printed all double excitations greater than 0.020558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4253 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3384 % / 1.2363 %
|
||
|
||
||T1||/||T2|| : 7.9059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.978870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.028314 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.030275 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030309 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027610 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030550 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027281 |
|
||
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.029257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
|
||
Printed all double excitations greater than 0.025098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3964 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3973 % / 1.2063 %
|
||
|
||
||T1||/||T2|| : 7.8332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.969896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028506 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.029599 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | (+) 2012 | 0.025838 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.028605 |
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.033049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198390
|
||
|
||
|
||
Printed all double excitations greater than 0.025327
|
||
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= 0.930305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547768 14.905516
|
||
2 0.704118 19.160015
|
||
3 0.930301 25.314780
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.074585156051029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1864 % / 0.8702 %
|
||
|
||
||T1||/||T2|| : 9.6770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.953601 |
|
||
| 7 5 | 2 2 | 47 | | -0.257671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.022061 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.029120 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.026784 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023287 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.027999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198941
|
||
|
||
|
||
Printed all double excitations greater than 0.020558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4253 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3384 % / 1.2363 %
|
||
|
||
||T1||/||T2|| : 7.9059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.978870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.028314 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.030275 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030309 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027610 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030550 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027281 |
|
||
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.029257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
|
||
Printed all double excitations greater than 0.025098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3964 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3973 % / 1.2063 %
|
||
|
||
||T1||/||T2|| : 7.8333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.969896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028506 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.029599 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | (+) 2012 | 0.025838 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.028606 |
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.033049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198390
|
||
|
||
|
||
Printed all double excitations greater than 0.025327
|
||
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= 0.704118
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547775 14.905711
|
||
2 0.704099 19.159495
|
||
|
||
Converged root to diff. 0.000019 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.300787704124517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1847 % / 0.8616 %
|
||
|
||
||T1||/||T2|| : 9.7248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.953695 |
|
||
| 7 5 | 2 2 | 47 | | -0.257446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.021805 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.028881 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.026681 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023203 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.027756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.020458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3334 % / 1.2195 %
|
||
|
||
||T1||/||T2|| : 7.9623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.978951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.028014 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.029917 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030038 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027495 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030291 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027174 |
|
||
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.029022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198441
|
||
|
||
|
||
Printed all double excitations greater than 0.024923
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.547775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547788 14.906079
|
||
|
||
Converged root to diff. -0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.457097867919714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1837 % / 0.8562 %
|
||
|
||
||T1||/||T2|| : 9.7553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.953761 |
|
||
| 7 5 | 2 2 | 47 | | -0.257315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.021658 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.028728 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.026611 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023151 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.027597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198957
|
||
|
||
|
||
Printed all double excitations greater than 0.020395
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10816
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.210202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9492765983 25.8311302370
|
||
2 0.9523792096 25.9155565856
|
||
3 1.1347334329 30.8776674175
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.055609619131459
|
||
@@ 4 2 -107.052507007811187
|
||
@@ 4 3 -106.870152784536927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2523 %
|
||
|
||
Double Excitation Contribution : 4.7477 %
|
||
|
||
||T1||/||T2|| : 4.4792
|
||
|
||
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 | 17 | | 0.688772 |
|
||
| 3 2 | 1 1 | 10 | | 0.688772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.046135 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049913 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047370 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.046135 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047370 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195195
|
||
|
||
Printed all double excitations greater than 0.043578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1466 %
|
||
|
||
Double Excitation Contribution : 4.8534 %
|
||
|
||
||T1||/||T2|| : 4.4276
|
||
|
||
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 | 17 | | 0.688417 |
|
||
| 3 2 | 1 1 | 10 | | -0.688417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.045445 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.045445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.195086
|
||
|
||
Printed all double excitations greater than 0.044061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.3690 %
|
||
|
||
Double Excitation Contribution : 93.6310 %
|
||
|
||
||T1||/||T2|| : 0.2608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | 0.244004 |
|
||
| 8 5 | 1 2 | 27 | | -0.061572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.643650 |
|
||
| 7 6 5 5 | 2 1 2 2 | 47 46 | 2432 | -0.195359 |
|
||
| 7 6 5 5 | 1 2 2 2 | 46 47 | 2484 | -0.195359 |
|
||
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.591156 |
|
||
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.194297 |
|
||
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.194297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.050474
|
||
|
||
Printed all double excitations greater than 0.193526
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.134733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.949317 25.832238
|
||
2 0.952418 25.916617
|
||
3 1.136560 30.927374
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.136560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.949317 25.832242
|
||
2 0.952418 25.916622
|
||
3 1.136517 30.926199
|
||
|
||
Converged root to diff. 0.000043 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -106.868369268773066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2793 %
|
||
|
||
Double Excitation Contribution : 4.7207 %
|
||
|
||
||T1||/||T2|| : 4.4926
|
||
|
||
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 | 17 | | 0.688869 |
|
||
| 3 2 | 1 1 | 10 | | 0.688869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.045923 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049756 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047213 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.045923 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047213 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195222
|
||
|
||
Printed all double excitations greater than 0.043454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1753 %
|
||
|
||
Double Excitation Contribution : 4.8247 %
|
||
|
||
||T1||/||T2|| : 4.4415
|
||
|
||
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 | 17 | | 0.688521 |
|
||
| 3 2 | 1 1 | 10 | | -0.688521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.045238 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.045238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.195116
|
||
|
||
Printed all double excitations greater than 0.043930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6016 %
|
||
|
||
Double Excitation Contribution : 93.3984 %
|
||
|
||
||T1||/||T2|| : 0.2659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | 0.248701 |
|
||
| 8 5 | 1 2 | 27 | | -0.061595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.642729 |
|
||
| 7 6 5 5 | 2 1 2 2 | 47 46 | 2432 | -0.195654 |
|
||
| 7 6 5 5 | 1 2 2 2 | 46 47 | 2484 | -0.195654 |
|
||
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.589712 |
|
||
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.194557 |
|
||
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.194557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.051387
|
||
|
||
Printed all double excitations greater than 0.193286
|
||
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= 0.952418
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.949419 25.834994
|
||
2 0.952514 25.919228
|
||
|
||
Converged root to diff. -0.000096 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.052372068043184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3386 %
|
||
|
||
Double Excitation Contribution : 4.6614 %
|
||
|
||
||T1||/||T2|| : 4.5225
|
||
|
||
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 | 17 | | 0.689082 |
|
||
| 3 2 | 1 1 | 10 | | 0.689082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.045467 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049419 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046873 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.045467 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046873 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.195283
|
||
|
||
Printed all double excitations greater than 0.043181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2386 %
|
||
|
||
Double Excitation Contribution : 4.7614 %
|
||
|
||
||T1||/||T2|| : 4.4724
|
||
|
||
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 | 17 | | 0.688750 |
|
||
| 3 2 | 1 1 | 10 | | -0.688750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.044793 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.044793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.195181
|
||
|
||
Printed all double excitations greater than 0.043641
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.949419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.949419 25.834992
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.055467685690019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3386 %
|
||
|
||
Double Excitation Contribution : 4.6614 %
|
||
|
||
||T1||/||T2|| : 4.5225
|
||
|
||
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 | 17 | | 0.689082 |
|
||
| 3 2 | 1 1 | 10 | | 0.689082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.045467 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049419 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046873 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.045467 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046873 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.195283
|
||
|
||
Printed all double excitations greater than 0.043181
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21603
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.213769
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9359070853 25.4673272838
|
||
2 0.9539908840 25.9594124770
|
||
3 1.2126107623 32.9968173491
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.068979132064086
|
||
@@ 4 2 -107.050895333409329
|
||
@@ 4 3 -106.792275455132184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3082 % / 1.1074 %
|
||
|
||
||T1||/||T2|| : 8.3452
|
||
|
||
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 | 17 | | 0.699753 |
|
||
| 3 2 | 1 1 | 10 | | 0.699753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.004985 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.004985 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007684 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006204 |
|
||
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005739 |
|
||
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004998 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005331 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009523 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.006187 |
|
||
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006562 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005996 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009996 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.005137 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.009864 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.016823 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011954 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005331 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009523 |
|
||
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006562 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.006187 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006204 |
|
||
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005739 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007684 |
|
||
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004998 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006898 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008502 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006898 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.011630 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.015408 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006438 |
|
||
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007281 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005996 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009996 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.016823 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005137 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009864 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011954 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.011630 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.015408 |
|
||
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.007281 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006438 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.013664 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023786 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012989 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.013859 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005959 |
|
||
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005821 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.007085 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008931 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020561 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.006265 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.016092 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.022058 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.008192 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.011677 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.005158 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004967 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005351 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005945 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006711 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004783 |
|
||
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.007057 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018412 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.007707 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005608 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006759 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008558 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007650 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004967 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005351 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005945 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006711 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004783 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013664 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023786 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012989 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013859 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005959 |
|
||
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005821 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007085 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008931 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018412 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007650 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020561 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.016092 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.022058 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008192 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011677 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005158 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007707 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005608 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006759 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006265 |
|
||
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007057 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008558 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.004769 |
|
||
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004859 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017613 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012988 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004769 |
|
||
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004859 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.017613 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.012988 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006988 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006988 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.005354 |
|
||
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.005056 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.005597 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.005354 |
|
||
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005056 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005354 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005597 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.005354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.198579
|
||
|
||
|
||
Printed all double excitations greater than 0.004759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3200 % / 1.2298 %
|
||
|
||
||T1||/||T2|| : 7.9703
|
||
|
||
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 | 17 | | 0.700288 |
|
||
| 3 2 | 1 1 | 10 | | -0.700288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008640 |
|
||
| 3 2 1 1 | 1 1 3 2 | 15 8 | (-) 386 | 0.005144 |
|
||
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005951 |
|
||
| 3 2 1 1 | 1 1 2 3 | 8 15 | (-) 750 | 0.005144 |
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005384 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005384 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007895 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006537 |
|
||
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.006005 |
|
||
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | 0.005134 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007895 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | -0.005134 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006761 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.010959 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | 0.005378 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.010314 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.018566 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.012843 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007895 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005134 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006537 |
|
||
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.006005 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007895 |
|
||
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.005134 |
|
||
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.005556 |
|
||
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005046 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.012577 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016498 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006949 |
|
||
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007492 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006761 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010959 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.018566 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005378 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.010314 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.012843 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.012577 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.016498 |
|
||
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.007492 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.006949 |
|
||
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.006065 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.013424 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.023957 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012839 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.013861 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.006065 |
|
||
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005912 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.007014 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.008862 |
|
||
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.006065 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023618 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.006388 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.015953 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.022157 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.008091 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.011656 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.005250 |
|
||
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005936 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005288 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005450 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005936 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006815 |
|
||
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.007238 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020127 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.007812 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005548 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006687 |
|
||
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005936 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009755 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.007504 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005288 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005450 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005936 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006815 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013424 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023957 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012839 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013861 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.006065 |
|
||
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005912 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007014 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008862 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020127 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007504 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023618 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.015953 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.022157 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008091 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011656 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005250 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007812 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005548 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006687 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006388 |
|
||
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007238 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009755 |
|
||
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005250 |
|
||
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005250 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005012 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018019 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.013510 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.005012 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.018019 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.013510 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007303 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007303 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.006208 |
|
||
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005024 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.005884 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.006929 |
|
||
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005024 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006208 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005884 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.198444
|
||
|
||
|
||
Printed all double excitations greater than 0.004980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2894 % / 1.4691 %
|
||
|
||
||T1||/||T2|| : 7.4746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | 0.985998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.032279 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.032279 |
|
||
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.030519 |
|
||
| 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.027220 |
|
||
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.028997 |
|
||
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.030519 |
|
||
| 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.027220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198234
|
||
|
||
|
||
Printed all double excitations greater than 0.026521
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.212611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.935905 25.467277
|
||
2 0.953989 25.959362
|
||
3 1.212609 32.996781
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -106.792276789497322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3082 % / 1.1074 %
|
||
|
||
||T1||/||T2|| : 8.3452
|
||
|
||
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 | 17 | | 0.699753 |
|
||
| 3 2 | 1 1 | 10 | | 0.699753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.004985 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.004985 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007684 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006204 |
|
||
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005739 |
|
||
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004998 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005331 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009523 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.006187 |
|
||
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006562 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005996 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009996 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.005137 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.009864 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.016823 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011954 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005331 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009523 |
|
||
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006562 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.006187 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006204 |
|
||
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005739 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007684 |
|
||
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004998 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006898 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008502 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006898 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.011630 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.015408 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006438 |
|
||
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007281 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005996 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009996 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.016823 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005137 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009864 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011954 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.011630 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.015408 |
|
||
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.007281 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006438 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.013664 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023786 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012989 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.013859 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005959 |
|
||
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005821 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.007085 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008931 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020561 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.006265 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.016092 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.022058 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.008192 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.011677 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.005158 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004967 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005351 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005945 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006711 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004783 |
|
||
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.007057 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018412 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.007707 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005608 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006759 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008558 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007650 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004967 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005351 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005945 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006711 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004783 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013664 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023786 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012989 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013859 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005959 |
|
||
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005821 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007085 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008931 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018412 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007650 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020561 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.016092 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.022058 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008192 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011677 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005158 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007707 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005608 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006759 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006265 |
|
||
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007057 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008558 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.004769 |
|
||
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004859 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017613 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012988 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004769 |
|
||
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004859 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.017613 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.012988 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006988 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006988 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.005354 |
|
||
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.005056 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.005597 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.005354 |
|
||
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005056 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005354 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005597 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.005354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.198579
|
||
|
||
|
||
Printed all double excitations greater than 0.004759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3200 % / 1.2298 %
|
||
|
||
||T1||/||T2|| : 7.9703
|
||
|
||
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 | 17 | | 0.700288 |
|
||
| 3 2 | 1 1 | 10 | | -0.700288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008640 |
|
||
| 3 2 1 1 | 1 1 3 2 | 15 8 | (-) 386 | 0.005144 |
|
||
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005951 |
|
||
| 3 2 1 1 | 1 1 2 3 | 8 15 | (-) 750 | 0.005144 |
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005384 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005384 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007895 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006537 |
|
||
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.006005 |
|
||
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | 0.005134 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007895 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | -0.005134 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006761 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.010959 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | 0.005378 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.010314 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.018566 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.012843 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007895 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005134 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006537 |
|
||
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.006005 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007895 |
|
||
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.005134 |
|
||
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.005556 |
|
||
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005046 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.012577 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016498 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006949 |
|
||
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007492 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006761 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010959 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.018566 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005378 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.010314 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.012843 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.012577 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.016498 |
|
||
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.007492 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.006949 |
|
||
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.006065 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.013424 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.023957 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012839 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.013861 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.006065 |
|
||
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005912 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.007014 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.008862 |
|
||
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.006065 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023618 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.006388 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.015953 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.022157 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.008091 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.011656 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.005250 |
|
||
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005936 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005288 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005450 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005936 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006815 |
|
||
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.007238 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020127 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.007812 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005548 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006687 |
|
||
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005936 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009755 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.007504 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005288 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005450 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005936 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006815 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013424 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023957 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012839 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013861 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.006065 |
|
||
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005912 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007014 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008862 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020127 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007504 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023618 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.015953 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.022157 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008091 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011656 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005250 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007812 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005548 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006687 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006388 |
|
||
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007238 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009755 |
|
||
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005250 |
|
||
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005250 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005012 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018019 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.013510 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.005012 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.018019 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.013510 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007303 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007303 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.006208 |
|
||
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005024 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.005884 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.006929 |
|
||
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005024 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006208 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005884 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.198444
|
||
|
||
|
||
Printed all double excitations greater than 0.004980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2894 % / 1.4691 %
|
||
|
||
||T1||/||T2|| : 7.4746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | 0.985998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.032279 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.032279 |
|
||
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.030519 |
|
||
| 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.027220 |
|
||
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.028997 |
|
||
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.030519 |
|
||
| 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.027220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198234
|
||
|
||
|
||
Printed all double excitations greater than 0.026521
|
||
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= 0.953989
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.936001 25.469870
|
||
2 0.954131 25.963228
|
||
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= 0.954131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.936001 25.469875
|
||
2 0.954131 25.963233
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.050754947275621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3013 % / 1.0856 %
|
||
|
||
||T1||/||T2|| : 8.4322
|
||
|
||
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 | 17 | | 0.699851 |
|
||
| 3 2 | 1 1 | 10 | | 0.699851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.004972 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.004972 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007650 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006088 |
|
||
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005658 |
|
||
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004996 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005307 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009484 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.006184 |
|
||
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006537 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005943 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009953 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.005121 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.009838 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.016509 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011828 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005307 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009484 |
|
||
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006537 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.006184 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006088 |
|
||
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005658 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007650 |
|
||
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004996 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006856 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008444 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006856 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.011401 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.015181 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006381 |
|
||
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007158 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005943 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009953 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.016509 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005121 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009838 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011828 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.011401 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.015181 |
|
||
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.007158 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006381 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.013430 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023441 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012761 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.013650 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005926 |
|
||
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005795 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.007076 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008916 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020316 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.006251 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.015804 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.021747 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.008110 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.011596 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.005137 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004962 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005293 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005924 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006693 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004774 |
|
||
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.007050 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018190 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.007680 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005602 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006755 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008541 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007641 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004962 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005293 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005924 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006693 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004774 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013430 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023441 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012761 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013650 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005926 |
|
||
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005795 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007076 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008916 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018190 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007641 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020316 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.015804 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.021747 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008110 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011596 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005137 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007680 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005602 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006755 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006251 |
|
||
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007050 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008541 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.004748 |
|
||
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004851 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017280 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012842 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004748 |
|
||
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004851 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.017280 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.012842 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006971 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006971 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.005317 |
|
||
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.004995 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.005560 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.005336 |
|
||
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.004995 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005317 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005560 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.005336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.198608
|
||
|
||
|
||
Printed all double excitations greater than 0.004711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3127 % / 1.2046 %
|
||
|
||
||T1||/||T2|| : 8.0565
|
||
|
||
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 | 17 | | 0.700403 |
|
||
| 3 2 | 1 1 | 10 | | -0.700403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008613 |
|
||
| 3 2 1 1 | 1 1 3 2 | 15 8 | (-) 386 | 0.005084 |
|
||
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005881 |
|
||
| 3 2 1 1 | 1 1 2 3 | 8 15 | (-) 750 | 0.005084 |
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005366 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005366 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007863 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006412 |
|
||
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005920 |
|
||
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | 0.005133 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007863 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | -0.005133 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006708 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.010913 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | 0.005358 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.010287 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.018210 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.012701 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007863 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005133 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006412 |
|
||
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005920 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007863 |
|
||
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.005133 |
|
||
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.005496 |
|
||
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005024 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.012347 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016239 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006888 |
|
||
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007364 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006708 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010913 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.018210 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005358 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.010287 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.012701 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.012347 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.016239 |
|
||
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.007364 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.006888 |
|
||
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.006027 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.013174 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.023600 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012599 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.013640 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.006027 |
|
||
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005884 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.007004 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.008847 |
|
||
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.006027 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023355 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.006372 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.015650 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.021835 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.008005 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.011575 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.005228 |
|
||
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005913 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005286 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005394 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005913 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006798 |
|
||
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.007228 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.019889 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.007784 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005541 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006684 |
|
||
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005913 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009733 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.007494 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005286 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005394 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005913 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006798 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013174 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023600 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012599 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013640 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.006027 |
|
||
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005884 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007004 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008847 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.019889 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007494 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023355 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.015650 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.021835 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008005 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011575 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005228 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007784 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005541 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006684 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006372 |
|
||
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007228 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009733 |
|
||
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005228 |
|
||
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005228 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.004982 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017640 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.013335 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004982 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.017640 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.013335 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007281 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007281 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.006167 |
|
||
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004972 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.005845 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.006906 |
|
||
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.004972 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006167 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005845 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.198477
|
||
|
||
|
||
Printed all double excitations greater than 0.004927
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.936001
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.936007 25.470048
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.068879139346279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3009 % / 1.0844 %
|
||
|
||
||T1||/||T2|| : 8.4370
|
||
|
||
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 | 17 | | 0.699857 |
|
||
| 3 2 | 1 1 | 10 | | 0.699857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.004972 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.004972 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007647 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006082 |
|
||
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005653 |
|
||
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004996 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005305 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009481 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.006184 |
|
||
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006534 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005939 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009948 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.005121 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.009836 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.016498 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011825 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005305 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009481 |
|
||
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006534 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.006184 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006082 |
|
||
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005653 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007647 |
|
||
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004996 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006852 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008438 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006852 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.011392 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.015172 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006380 |
|
||
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007152 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005939 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009948 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.016498 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005121 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009836 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011825 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.011392 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.015172 |
|
||
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.007152 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006380 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.013418 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023423 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012748 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.013639 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005924 |
|
||
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005792 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.007076 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008916 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020297 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.006250 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.015791 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.021732 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.008103 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.011589 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.005135 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004962 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005286 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005922 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006690 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004773 |
|
||
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.007049 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018173 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.007679 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005601 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006755 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008540 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007640 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004962 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005286 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005922 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006690 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004773 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013418 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023423 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012748 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013639 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005924 |
|
||
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005792 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007076 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008916 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018173 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007640 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020297 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.015791 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.021732 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008103 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011589 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005135 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007679 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005601 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006755 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006250 |
|
||
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007049 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008540 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.004747 |
|
||
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004850 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017266 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012837 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004747 |
|
||
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004850 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.017266 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.012837 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006972 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006972 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.005313 |
|
||
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.004993 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.005557 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.005335 |
|
||
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.004993 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005313 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005557 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.005335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.198610
|
||
|
||
|
||
Printed all double excitations greater than 0.004708
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13617
|
||
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= 0.804830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6968756471 18.9629509800
|
||
2 0.7291161022 19.8402583913
|
||
3 0.8035330842 21.8652474791
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.308010570291543
|
||
@@ 5 2 -107.275770115172591
|
||
@@ 5 3 -107.201353133214539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6925 %
|
||
|
||
Double Excitation Contribution : 5.3075 %
|
||
|
||
||T1||/||T2|| : 4.2239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.890545 |
|
||
| 5 1 | 1 3 | 29 | | 0.310824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.049271 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.046315 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.046315 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.054988 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.109772 |
|
||
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.046520 |
|
||
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.046520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.194620
|
||
|
||
Printed all double excitations greater than 0.046076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1124 %
|
||
|
||
Double Excitation Contribution : 5.8876 %
|
||
|
||
||T1||/||T2|| : 3.9981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.298572 |
|
||
| 1 5 | 2 2 | 73 | | 0.475957 |
|
||
| 5 1 | 1 3 | 29 | | 0.788039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.057815 |
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.063024 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.088595 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.054286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194023
|
||
|
||
Printed all double excitations greater than 0.048529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8689 %
|
||
|
||
Double Excitation Contribution : 6.1311 %
|
||
|
||
||T1||/||T2|| : 3.9128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 73 | | 0.843213 |
|
||
| 5 1 | 1 3 | 29 | | -0.436628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.062061 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.053013 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.062061 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.053013 |
|
||
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.095507 |
|
||
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.057529 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.056852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.193772
|
||
|
||
Printed all double excitations greater than 0.049522
|
||
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= 0.803533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696876 18.962949
|
||
2 0.729115 19.840241
|
||
3 0.803532 21.865229
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -107.201353827210639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6925 %
|
||
|
||
Double Excitation Contribution : 5.3075 %
|
||
|
||
||T1||/||T2|| : 4.2239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.890545 |
|
||
| 5 1 | 1 3 | 29 | | 0.310822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.049270 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.046315 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.046315 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.054988 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.109772 |
|
||
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.046520 |
|
||
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.046520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.194620
|
||
|
||
Printed all double excitations greater than 0.046076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1124 %
|
||
|
||
Double Excitation Contribution : 5.8876 %
|
||
|
||
||T1||/||T2|| : 3.9981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.298568 |
|
||
| 1 5 | 2 2 | 73 | | 0.475956 |
|
||
| 5 1 | 1 3 | 29 | | 0.788041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.057815 |
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.063024 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.088595 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.054286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194023
|
||
|
||
Printed all double excitations greater than 0.048529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8689 %
|
||
|
||
Double Excitation Contribution : 6.1311 %
|
||
|
||
||T1||/||T2|| : 3.9128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 73 | | 0.843214 |
|
||
| 5 1 | 1 3 | 29 | | -0.436627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.062061 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.053014 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.062061 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.053014 |
|
||
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.095507 |
|
||
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.057529 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.056852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.193772
|
||
|
||
Printed all double excitations greater than 0.049522
|
||
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= 0.729115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696896 18.963513
|
||
2 0.729127 19.840558
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.275759108689243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7135 %
|
||
|
||
Double Excitation Contribution : 5.2865 %
|
||
|
||
||T1||/||T2|| : 4.2327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.890649 |
|
||
| 5 1 | 1 3 | 29 | | 0.310902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.049198 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.046248 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.046248 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.054909 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.109425 |
|
||
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.046392 |
|
||
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.046392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.194642
|
||
|
||
Printed all double excitations greater than 0.045985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1388 %
|
||
|
||
Double Excitation Contribution : 5.8612 %
|
||
|
||
||T1||/||T2|| : 4.0077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.298605 |
|
||
| 1 5 | 2 2 | 73 | | 0.475979 |
|
||
| 5 1 | 1 3 | 29 | | 0.788181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.057610 |
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.062883 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.088342 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.054147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.194050
|
||
|
||
Printed all double excitations greater than 0.048420
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.696896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696905 18.963759
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -107.307980888890043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7226 %
|
||
|
||
Double Excitation Contribution : 5.2774 %
|
||
|
||
||T1||/||T2|| : 4.2366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.890706 |
|
||
| 5 1 | 1 3 | 29 | | 0.310913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.049161 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.046221 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.046221 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.054871 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.109283 |
|
||
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.046329 |
|
||
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.046329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.194651
|
||
|
||
Printed all double excitations greater than 0.045945
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27150
|
||
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= 0.773468
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6384780326 17.3738710550
|
||
2 0.7137948881 19.4233469464
|
||
3 0.7729328893 21.0325738199
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.366408184785016
|
||
@@ 5 2 -107.291091329326065
|
||
@@ 5 3 -107.231953328073459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1649 % / 0.6567 %
|
||
|
||
||T1||/||T2|| : 10.9873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.810753 |
|
||
| 5 1 | 1 3 | 29 | | 0.513460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009734 |
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005338 |
|
||
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008018 |
|
||
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.011536 |
|
||
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004497 |
|
||
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.006374 |
|
||
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.005141 |
|
||
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006905 |
|
||
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005402 |
|
||
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.011536 |
|
||
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004497 |
|
||
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.004236 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010270 |
|
||
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | 0.003642 |
|
||
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009253 |
|
||
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.008079 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005160 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006995 |
|
||
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005641 |
|
||
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006520 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.009824 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.017643 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009528 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017820 |
|
||
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004641 |
|
||
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005641 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005160 |
|
||
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006520 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009528 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017820 |
|
||
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004641 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.009824 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.017643 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006995 |
|
||
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013887 |
|
||
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004587 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.008258 |
|
||
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.013390 |
|
||
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.009779 |
|
||
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004876 |
|
||
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006283 |
|
||
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.009308 |
|
||
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.005266 |
|
||
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006921 |
|
||
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004574 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.008804 |
|
||
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | -0.003898 |
|
||
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007625 |
|
||
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013887 |
|
||
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004587 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006288 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008111 |
|
||
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004000 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004674 |
|
||
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.012741 |
|
||
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009927 |
|
||
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.011726 |
|
||
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004109 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008759 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.007502 |
|
||
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011768 |
|
||
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007077 |
|
||
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.007900 |
|
||
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.009937 |
|
||
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.005532 |
|
||
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.005214 |
|
||
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.006337 |
|
||
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005417 |
|
||
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004222 |
|
||
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.006337 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004000 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004674 |
|
||
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.012741 |
|
||
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009927 |
|
||
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.011726 |
|
||
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004109 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008759 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.007502 |
|
||
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011768 |
|
||
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007077 |
|
||
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.007900 |
|
||
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.006337 |
|
||
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.009937 |
|
||
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.005532 |
|
||
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.005214 |
|
||
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.006337 |
|
||
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005417 |
|
||
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004222 |
|
||
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.005214 |
|
||
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.005214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.199177
|
||
|
||
|
||
Printed all double excitations greater than 0.003626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2931 % / 1.2661 %
|
||
|
||
||T1||/||T2|| : 7.9459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.527053 |
|
||
| 1 5 | 2 2 | 73 | | 0.549498 |
|
||
| 5 1 | 1 3 | 29 | | 0.630486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.030254 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.030664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198435
|
||
|
||
|
||
Printed all double excitations greater than 0.024973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2249 % / 0.6246 %
|
||
|
||
||T1||/||T2|| : 10.8032
|
||
|
||
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 | 43 | | -0.657752 |
|
||
| 6 2 | 2 1 | 44 | | 0.236490 |
|
||
| 7 3 | 1 1 | 51 | | -0.657752 |
|
||
| 7 3 | 2 1 | 52 | | 0.236490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.012217 |
|
||
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005752 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.013384 |
|
||
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.005840 |
|
||
| 5 2 1 2 | 1 3 3 1 | 29 42 | (-) 3473 | -0.006846 |
|
||
| 5 2 1 2 | 2 3 3 1 | 30 42 | (-) 3474 | -0.004111 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003818 |
|
||
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.004512 |
|
||
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004500 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.005095 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (-) 3419 | 0.003858 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.008418 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012051 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.009059 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.011775 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.005061 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.007199 |
|
||
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.005092 |
|
||
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.005888 |
|
||
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.015642 |
|
||
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.006505 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004968 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004863 |
|
||
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.004512 |
|
||
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004500 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.005095 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (-) 4067 | 0.003858 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.013384 |
|
||
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.005840 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 50 | (-) 4121 | -0.006846 |
|
||
| 5 3 1 3 | 6 4 1 1 | 6 50 | (-) 4122 | -0.004111 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004968 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004863 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.008418 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012051 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.009059 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.011775 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.005061 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.007199 |
|
||
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.005092 |
|
||
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.005888 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.012751 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.012217 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004627 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007690 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003708 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.005752 |
|
||
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.015642 |
|
||
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.006505 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003818 |
|
||
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009819 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.005354 |
|
||
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.009819 |
|
||
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.005354 |
|
||
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004636 |
|
||
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.004636 |
|
||
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.008457 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.005901 |
|
||
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.004843 |
|
||
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.004736 |
|
||
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.006024 |
|
||
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.007742 |
|
||
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004262 |
|
||
| 2 2 5 1 | 6 1 2 2 | 54 8 | (-) 7243 | 0.003771 |
|
||
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003906 |
|
||
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008457 |
|
||
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004841 |
|
||
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.004843 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.009182 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007343 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.006575 |
|
||
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003789 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008824 |
|
||
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.005343 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (+) 8281 | -0.006157 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.006354 |
|
||
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.004024 |
|
||
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006547 |
|
||
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005225 |
|
||
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.008824 |
|
||
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.005343 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.009819 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.005354 |
|
||
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009819 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.005354 |
|
||
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.004636 |
|
||
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004636 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.005901 |
|
||
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | 0.004736 |
|
||
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.006024 |
|
||
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.007742 |
|
||
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004262 |
|
||
| 3 3 5 1 | 6 1 2 2 | 54 8 | (-) 10158 | 0.003771 |
|
||
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.008457 |
|
||
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003906 |
|
||
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008457 |
|
||
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.004843 |
|
||
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004841 |
|
||
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.004843 |
|
||
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.008824 |
|
||
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.005343 |
|
||
| 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | -0.006547 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (+) 11355 | -0.006157 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.006354 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.009182 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007343 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.006575 |
|
||
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003789 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.008824 |
|
||
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.005343 |
|
||
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004024 |
|
||
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005225 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004500 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004500 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.012751 |
|
||
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007690 |
|
||
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003708 |
|
||
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199149
|
||
|
||
|
||
Printed all double excitations greater than 0.003687
|
||
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= 0.772933
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.638478 17.373858
|
||
2 0.713794 19.423318
|
||
3 0.772933 21.032564
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -107.231953702235785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1649 % / 0.6567 %
|
||
|
||
||T1||/||T2|| : 10.9873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.810753 |
|
||
| 5 1 | 1 3 | 29 | | 0.513460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009734 |
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005338 |
|
||
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008018 |
|
||
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.011536 |
|
||
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004497 |
|
||
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.006374 |
|
||
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.005141 |
|
||
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006905 |
|
||
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005402 |
|
||
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.011536 |
|
||
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004497 |
|
||
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.004236 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010270 |
|
||
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | 0.003642 |
|
||
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009253 |
|
||
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.008079 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005160 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006995 |
|
||
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005641 |
|
||
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006520 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.009824 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.017643 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009528 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017820 |
|
||
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004641 |
|
||
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005641 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005160 |
|
||
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006520 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009528 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017820 |
|
||
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004641 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.009824 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.017643 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006995 |
|
||
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013887 |
|
||
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004587 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.008258 |
|
||
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.013390 |
|
||
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.009779 |
|
||
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004876 |
|
||
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006283 |
|
||
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.009308 |
|
||
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.005266 |
|
||
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006921 |
|
||
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004574 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.008804 |
|
||
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | -0.003898 |
|
||
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007625 |
|
||
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013887 |
|
||
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004587 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006288 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008111 |
|
||
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004000 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004674 |
|
||
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.012741 |
|
||
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009927 |
|
||
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.011726 |
|
||
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004109 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008759 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.007502 |
|
||
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011768 |
|
||
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007077 |
|
||
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.007900 |
|
||
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.009937 |
|
||
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.005532 |
|
||
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.005214 |
|
||
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.006337 |
|
||
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005417 |
|
||
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004222 |
|
||
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.006337 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004000 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004674 |
|
||
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.012741 |
|
||
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009927 |
|
||
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.011726 |
|
||
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004109 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008759 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.007502 |
|
||
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011768 |
|
||
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007077 |
|
||
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.007900 |
|
||
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.006337 |
|
||
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.009937 |
|
||
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.005532 |
|
||
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.005214 |
|
||
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.006337 |
|
||
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005417 |
|
||
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004222 |
|
||
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.005214 |
|
||
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.005214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.199177
|
||
|
||
|
||
Printed all double excitations greater than 0.003626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2931 % / 1.2661 %
|
||
|
||
||T1||/||T2|| : 7.9459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.527052 |
|
||
| 1 5 | 2 2 | 73 | | 0.549498 |
|
||
| 5 1 | 1 3 | 29 | | 0.630487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.030254 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.030664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198435
|
||
|
||
|
||
Printed all double excitations greater than 0.024973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2249 % / 0.6246 %
|
||
|
||
||T1||/||T2|| : 10.8032
|
||
|
||
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 | 43 | | -0.657752 |
|
||
| 6 2 | 2 1 | 44 | | 0.236490 |
|
||
| 7 3 | 1 1 | 51 | | -0.657752 |
|
||
| 7 3 | 2 1 | 52 | | 0.236490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.012217 |
|
||
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005752 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.013384 |
|
||
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.005840 |
|
||
| 5 2 1 2 | 1 3 3 1 | 29 42 | (-) 3473 | -0.006846 |
|
||
| 5 2 1 2 | 2 3 3 1 | 30 42 | (-) 3474 | -0.004111 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003818 |
|
||
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.004512 |
|
||
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004500 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.005095 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (-) 3419 | 0.003858 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.008418 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012051 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.009059 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.011775 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.005061 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.007199 |
|
||
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.005092 |
|
||
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.005888 |
|
||
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.015642 |
|
||
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.006505 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004968 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004863 |
|
||
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.004512 |
|
||
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004500 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.005095 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (-) 4067 | 0.003858 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.013384 |
|
||
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.005840 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 50 | (-) 4121 | -0.006846 |
|
||
| 5 3 1 3 | 6 4 1 1 | 6 50 | (-) 4122 | -0.004111 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004968 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004863 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.008418 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012051 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.009059 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.011775 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.005061 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.007199 |
|
||
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.005092 |
|
||
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.005888 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.012751 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.012217 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004627 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007690 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003708 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.005752 |
|
||
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.015642 |
|
||
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.006505 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003818 |
|
||
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009819 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.005354 |
|
||
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.009819 |
|
||
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.005354 |
|
||
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004636 |
|
||
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.004636 |
|
||
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.008457 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.005901 |
|
||
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.004843 |
|
||
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.004736 |
|
||
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.006024 |
|
||
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.007742 |
|
||
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004262 |
|
||
| 2 2 5 1 | 6 1 2 2 | 54 8 | (-) 7243 | 0.003771 |
|
||
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003906 |
|
||
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008457 |
|
||
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004841 |
|
||
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.004843 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.009182 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007343 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.006575 |
|
||
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003789 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008824 |
|
||
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.005343 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (+) 8281 | -0.006157 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.006354 |
|
||
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.004024 |
|
||
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006547 |
|
||
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005225 |
|
||
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.008824 |
|
||
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.005343 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.009819 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.005354 |
|
||
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009819 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.005354 |
|
||
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.004636 |
|
||
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004636 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.005901 |
|
||
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | 0.004736 |
|
||
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.006024 |
|
||
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.007742 |
|
||
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004262 |
|
||
| 3 3 5 1 | 6 1 2 2 | 54 8 | (-) 10158 | 0.003771 |
|
||
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.008457 |
|
||
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003906 |
|
||
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008457 |
|
||
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.004843 |
|
||
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004841 |
|
||
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.004843 |
|
||
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.008824 |
|
||
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.005343 |
|
||
| 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | -0.006547 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (+) 11355 | -0.006157 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.006354 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.009182 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007343 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.006575 |
|
||
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003789 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.008824 |
|
||
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.005343 |
|
||
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004024 |
|
||
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005225 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004500 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004500 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.012751 |
|
||
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007690 |
|
||
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003708 |
|
||
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199149
|
||
|
||
|
||
Printed all double excitations greater than 0.003687
|
||
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= 0.713794
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.638469 17.373627
|
||
2 0.713781 19.422967
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.291105291903321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1804 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1644 % / 0.6552 %
|
||
|
||
||T1||/||T2|| : 11.0002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.810707 |
|
||
| 5 1 | 1 3 | 29 | | 0.513545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009712 |
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005323 |
|
||
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008018 |
|
||
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.011513 |
|
||
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004496 |
|
||
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.006361 |
|
||
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.005133 |
|
||
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006901 |
|
||
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005400 |
|
||
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.011513 |
|
||
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004496 |
|
||
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.004235 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010249 |
|
||
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | 0.003632 |
|
||
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009243 |
|
||
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.008077 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005160 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006996 |
|
||
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005637 |
|
||
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006517 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.009806 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.017612 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009519 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017804 |
|
||
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004641 |
|
||
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005637 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005160 |
|
||
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006517 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009519 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017804 |
|
||
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004641 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.009806 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.017612 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006996 |
|
||
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013863 |
|
||
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004586 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.008231 |
|
||
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.013369 |
|
||
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.009774 |
|
||
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004872 |
|
||
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006281 |
|
||
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.009299 |
|
||
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.005261 |
|
||
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006918 |
|
||
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004571 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.008785 |
|
||
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | -0.003896 |
|
||
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007624 |
|
||
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013863 |
|
||
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004586 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006269 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008099 |
|
||
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.003997 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004668 |
|
||
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.012723 |
|
||
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009919 |
|
||
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.011700 |
|
||
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004108 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008750 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.007499 |
|
||
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011748 |
|
||
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007071 |
|
||
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.007886 |
|
||
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.009918 |
|
||
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.005525 |
|
||
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.005207 |
|
||
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.006330 |
|
||
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005414 |
|
||
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004220 |
|
||
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.006330 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.003997 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004668 |
|
||
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.012723 |
|
||
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009919 |
|
||
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.011700 |
|
||
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004108 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008750 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.007499 |
|
||
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011748 |
|
||
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007071 |
|
||
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.007886 |
|
||
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.006330 |
|
||
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.009918 |
|
||
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.005525 |
|
||
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.005207 |
|
||
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.006330 |
|
||
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005414 |
|
||
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004220 |
|
||
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.005207 |
|
||
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.005207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.199179
|
||
|
||
|
||
Printed all double excitations greater than 0.003621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2919 % / 1.2617 %
|
||
|
||
||T1||/||T2|| : 7.9602
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.527197 |
|
||
| 1 5 | 2 2 | 73 | | 0.549445 |
|
||
| 5 1 | 1 3 | 29 | | 0.630457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.030162 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.030581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198440
|
||
|
||
|
||
Printed all double excitations greater than 0.024929
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.638469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.638464 17.373495
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -107.366422007758814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1638 % / 0.6531 %
|
||
|
||
||T1||/||T2|| : 11.0185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.810726 |
|
||
| 5 1 | 1 3 | 29 | | 0.513558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009670 |
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005299 |
|
||
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008016 |
|
||
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.011478 |
|
||
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004494 |
|
||
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.006347 |
|
||
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.005124 |
|
||
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006898 |
|
||
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005398 |
|
||
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.011478 |
|
||
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004494 |
|
||
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.004233 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010213 |
|
||
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | 0.003619 |
|
||
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009226 |
|
||
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.008075 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005155 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006992 |
|
||
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005632 |
|
||
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006513 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.009780 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.017570 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009509 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017784 |
|
||
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004642 |
|
||
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005632 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005155 |
|
||
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006513 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009509 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017784 |
|
||
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004642 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.009780 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.017570 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006992 |
|
||
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013831 |
|
||
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004585 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.008196 |
|
||
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.013344 |
|
||
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.009770 |
|
||
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004859 |
|
||
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006280 |
|
||
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.009291 |
|
||
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.005256 |
|
||
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006916 |
|
||
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004568 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.008754 |
|
||
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | -0.003892 |
|
||
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007623 |
|
||
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013831 |
|
||
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004585 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006245 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008075 |
|
||
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.003995 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004661 |
|
||
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.012695 |
|
||
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009906 |
|
||
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.011661 |
|
||
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004106 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008733 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.007492 |
|
||
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011719 |
|
||
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007063 |
|
||
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.007867 |
|
||
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.009890 |
|
||
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.005514 |
|
||
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.005199 |
|
||
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.006322 |
|
||
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005410 |
|
||
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004219 |
|
||
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.006322 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.003995 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004661 |
|
||
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.012695 |
|
||
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009906 |
|
||
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.011661 |
|
||
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004106 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008733 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.007492 |
|
||
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011719 |
|
||
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007063 |
|
||
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.007867 |
|
||
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.006322 |
|
||
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.009890 |
|
||
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.005514 |
|
||
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.005199 |
|
||
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.006322 |
|
||
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005410 |
|
||
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004219 |
|
||
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.005199 |
|
||
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.005199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.199181
|
||
|
||
|
||
Printed all double excitations greater than 0.003615
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12200
|
||
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= 0.995673
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6157390593 16.7551121152
|
||
2 0.7012291362 19.0814154443
|
||
3 0.9917257708 26.9862309788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.389147158114156
|
||
@@ 6 2 -107.303657081198736
|
||
@@ 6 3 -107.013160446646026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5572 %
|
||
|
||
Double Excitation Contribution : 5.4428 %
|
||
|
||
||T1||/||T2|| : 4.1681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.935789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.085368 |
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.056579 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.059488 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.052055 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.066067 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.056838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.194481
|
||
|
||
Printed all double excitations greater than 0.046660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0051 %
|
||
|
||
Double Excitation Contribution : 4.9949 %
|
||
|
||
||T1||/||T2|| : 4.3612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.955600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.052587 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.053288 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.057091 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.058284 |
|
||
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.069132 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.070974 |
|
||
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.052191 |
|
||
| 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | 0.045907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.194941
|
||
|
||
Printed all double excitations greater than 0.044699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1069 %
|
||
|
||
Double Excitation Contribution : 5.8931 %
|
||
|
||
||T1||/||T2|| : 3.9961
|
||
|
||
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 | 25 | | 0.958729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058184 |
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065050 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.056050 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.091997 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.056585 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.059133 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.065517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.194017
|
||
|
||
Printed all double excitations greater than 0.048552
|
||
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= 0.991726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615737 16.755057
|
||
2 0.701228 19.081377
|
||
3 0.991725 26.986218
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.013160905306279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5572 %
|
||
|
||
Double Excitation Contribution : 5.4428 %
|
||
|
||
||T1||/||T2|| : 4.1681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.935789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.085368 |
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.056579 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.059488 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.052055 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.066067 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.056838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.194481
|
||
|
||
Printed all double excitations greater than 0.046660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0051 %
|
||
|
||
Double Excitation Contribution : 4.9949 %
|
||
|
||
||T1||/||T2|| : 4.3612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.955601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.052587 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.053288 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.057091 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.058284 |
|
||
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.069132 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.070974 |
|
||
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.052191 |
|
||
| 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | 0.045907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.194941
|
||
|
||
Printed all double excitations greater than 0.044699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1069 %
|
||
|
||
Double Excitation Contribution : 5.8931 %
|
||
|
||
||T1||/||T2|| : 3.9961
|
||
|
||
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 | 25 | | 0.958729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058184 |
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065050 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.056050 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.091997 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.056585 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.059133 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.065517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.194017
|
||
|
||
Printed all double excitations greater than 0.048552
|
||
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= 0.701228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615736 16.755037
|
||
2 0.701240 19.081714
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.303646114376988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6415 %
|
||
|
||
Double Excitation Contribution : 5.3585 %
|
||
|
||
||T1||/||T2|| : 4.2026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.936186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.084459 |
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.055909 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.059185 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.051770 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065392 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.055904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
Printed all single excitations greater than 0.194568
|
||
|
||
Printed all double excitations greater than 0.046297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0893 %
|
||
|
||
Double Excitation Contribution : 4.9107 %
|
||
|
||
||T1||/||T2|| : 4.4004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.956037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.052302 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.052980 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.056442 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.057570 |
|
||
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.068265 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.069963 |
|
||
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.051621 |
|
||
| 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | 0.045704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.195027
|
||
|
||
Printed all double excitations greater than 0.044320
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.615736
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615740 16.755141
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -107.389146088065388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6626 %
|
||
|
||
Double Excitation Contribution : 5.3374 %
|
||
|
||
||T1||/||T2|| : 4.2114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.936297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.084239 |
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.055744 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.059112 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.051697 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065220 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.055674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.194589
|
||
|
||
Printed all double excitations greater than 0.046206
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24345
|
||
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= 0.985869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5665975658 15.4179040551
|
||
2 0.6940224112 18.8853104827
|
||
3 0.9825908542 26.7376572557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.438288651609952
|
||
@@ 6 2 -107.310863806154387
|
||
@@ 6 3 -107.022295363164758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8108 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2383 % / 0.9510 %
|
||
|
||
||T1||/||T2|| : 9.1153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.949236 |
|
||
| 6 1 | 2 3 | 18 | | -0.261066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.030237 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023352 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027428 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026732 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.025859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2174 % / 1.1618 %
|
||
|
||
||T1||/||T2|| : 8.4561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.981303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.026845 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.027064 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.029754 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.029474 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.042680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198616
|
||
|
||
|
||
Printed all double excitations greater than 0.023488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3945 % / 1.3772 %
|
||
|
||
||T1||/||T2|| : 7.4460
|
||
|
||
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 | 25 | | 0.962109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.033356 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.028123 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.034931 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.036530 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.030673 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.033824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.198220
|
||
|
||
|
||
Printed all double excitations greater than 0.026621
|
||
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= 0.982591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.566593 15.417783
|
||
2 0.694017 18.885171
|
||
3 0.982585 26.737491
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.022301455220187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8108 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2383 % / 0.9510 %
|
||
|
||
||T1||/||T2|| : 9.1153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.949236 |
|
||
| 6 1 | 2 3 | 18 | | -0.261066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.030237 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023352 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027428 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026732 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.025859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2174 % / 1.1618 %
|
||
|
||
||T1||/||T2|| : 8.4561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.981303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.026845 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.027064 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.029754 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.029474 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.042680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198616
|
||
|
||
|
||
Printed all double excitations greater than 0.023488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3945 % / 1.3772 %
|
||
|
||
||T1||/||T2|| : 7.4460
|
||
|
||
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 | 25 | | 0.962109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.033356 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.028123 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.034931 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.036530 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.030673 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.033824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.198220
|
||
|
||
|
||
Printed all double excitations greater than 0.026621
|
||
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= 0.694017
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.566597 15.417900
|
||
2 0.693998 18.884646
|
||
|
||
Converged root to diff. 0.000019 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.310888224865579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2349 % / 0.9373 %
|
||
|
||
||T1||/||T2|| : 9.1821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.949362 |
|
||
| 6 1 | 2 3 | 18 | | -0.260833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.029913 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023245 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027289 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026446 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.025457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198824
|
||
|
||
|
||
Printed all double excitations greater than 0.021654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6429 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2141 % / 1.1430 %
|
||
|
||
||T1||/||T2|| : 8.5256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.981351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.026707 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.026914 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.029429 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.029128 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.042126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
|
||
Printed all double excitations greater than 0.023299
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.566597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.566603 15.418048
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -107.438283346716304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2336 % / 0.9322 %
|
||
|
||
||T1||/||T2|| : 9.2075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.949418 |
|
||
| 6 1 | 2 3 | 18 | | -0.260755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.029794 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023203 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027236 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026347 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.025306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198831
|
||
|
||
|
||
Printed all double excitations greater than 0.021595
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12200
|
||
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= 0.995673
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6157390593 16.7551121152
|
||
2 0.7012291362 19.0814154443
|
||
3 0.9917257708 26.9862309788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.389147158114156
|
||
@@ 7 2 -107.303657081198736
|
||
@@ 7 3 -107.013160446646026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5572 %
|
||
|
||
Double Excitation Contribution : 5.4428 %
|
||
|
||
||T1||/||T2|| : 4.1681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.935789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.056579 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.085368 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.052055 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.059488 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.066067 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.056838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.194481
|
||
|
||
Printed all double excitations greater than 0.046660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0051 %
|
||
|
||
Double Excitation Contribution : 4.9949 %
|
||
|
||
||T1||/||T2|| : 4.3612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.955600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.053288 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.052587 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.058284 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.057091 |
|
||
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.069132 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.070974 |
|
||
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.052191 |
|
||
| 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | 0.045907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.194941
|
||
|
||
Printed all double excitations greater than 0.044699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1069 %
|
||
|
||
Double Excitation Contribution : 5.8931 %
|
||
|
||
||T1||/||T2|| : 3.9961
|
||
|
||
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 | 28 | | 0.958729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058184 |
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.056585 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.059133 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.065517 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.056050 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065050 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.091997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.194017
|
||
|
||
Printed all double excitations greater than 0.048552
|
||
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= 0.991726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615737 16.755057
|
||
2 0.701228 19.081377
|
||
3 0.991725 26.986218
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.013160905306307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5572 %
|
||
|
||
Double Excitation Contribution : 5.4428 %
|
||
|
||
||T1||/||T2|| : 4.1681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.935789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.056579 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.085368 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.052055 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.059488 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.066067 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.056838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.194481
|
||
|
||
Printed all double excitations greater than 0.046660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0051 %
|
||
|
||
Double Excitation Contribution : 4.9949 %
|
||
|
||
||T1||/||T2|| : 4.3612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.955601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.053288 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.052587 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.058284 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.057091 |
|
||
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.069132 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.070974 |
|
||
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.052191 |
|
||
| 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | 0.045907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.194941
|
||
|
||
Printed all double excitations greater than 0.044699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1069 %
|
||
|
||
Double Excitation Contribution : 5.8931 %
|
||
|
||
||T1||/||T2|| : 3.9961
|
||
|
||
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 | 28 | | 0.958729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058184 |
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.056585 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.059133 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.065517 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.056050 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065050 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.091997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.194017
|
||
|
||
Printed all double excitations greater than 0.048552
|
||
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= 0.701228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615736 16.755037
|
||
2 0.701240 19.081714
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.303646114376988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6415 %
|
||
|
||
Double Excitation Contribution : 5.3585 %
|
||
|
||
||T1||/||T2|| : 4.2026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.936186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.055909 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.084459 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.051770 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.059185 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065392 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.055904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
Printed all single excitations greater than 0.194568
|
||
|
||
Printed all double excitations greater than 0.046297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0893 %
|
||
|
||
Double Excitation Contribution : 4.9107 %
|
||
|
||
||T1||/||T2|| : 4.4004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.956037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.052980 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.052302 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.057570 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.056442 |
|
||
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.068265 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.069963 |
|
||
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.051621 |
|
||
| 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | 0.045704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.195027
|
||
|
||
Printed all double excitations greater than 0.044320
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.615736
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615740 16.755141
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -107.389146088065388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6626 %
|
||
|
||
Double Excitation Contribution : 5.3374 %
|
||
|
||
||T1||/||T2|| : 4.2114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.936297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.055744 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.084239 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.051697 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.059112 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065220 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.055674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.194589
|
||
|
||
Printed all double excitations greater than 0.046206
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24345
|
||
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= 0.985869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5665975658 15.4179040551
|
||
2 0.6940224112 18.8853104827
|
||
3 0.9825908542 26.7376572557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.438288651609952
|
||
@@ 7 2 -107.310863806154387
|
||
@@ 7 3 -107.022295363164787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8108 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2383 % / 0.9510 %
|
||
|
||
||T1||/||T2|| : 9.1153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.949236 |
|
||
| 7 1 | 2 3 | 18 | | -0.261066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.030237 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027428 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023352 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026732 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.025859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2174 % / 1.1618 %
|
||
|
||
||T1||/||T2|| : 8.4561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.981303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.027064 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.026845 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.029474 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.029754 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.042680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198616
|
||
|
||
|
||
Printed all double excitations greater than 0.023488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3945 % / 1.3772 %
|
||
|
||
||T1||/||T2|| : 7.4460
|
||
|
||
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 | 28 | | 0.962109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.036530 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.030673 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.033824 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.028123 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.033356 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.034931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.198220
|
||
|
||
|
||
Printed all double excitations greater than 0.026621
|
||
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= 0.982591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.566593 15.417783
|
||
2 0.694017 18.885171
|
||
3 0.982585 26.737491
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.022301455220202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8108 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2383 % / 0.9510 %
|
||
|
||
||T1||/||T2|| : 9.1153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.949236 |
|
||
| 7 1 | 2 3 | 18 | | -0.261066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.030237 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027428 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023352 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026732 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.025859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2174 % / 1.1618 %
|
||
|
||
||T1||/||T2|| : 8.4561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.981303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.027064 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.026845 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.029474 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.029754 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.042680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198616
|
||
|
||
|
||
Printed all double excitations greater than 0.023488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3945 % / 1.3772 %
|
||
|
||
||T1||/||T2|| : 7.4460
|
||
|
||
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 | 28 | | 0.962109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.036530 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.030673 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.033824 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.028123 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.033356 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.034931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.198220
|
||
|
||
|
||
Printed all double excitations greater than 0.026621
|
||
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= 0.694017
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.566597 15.417900
|
||
2 0.693998 18.884646
|
||
|
||
Converged root to diff. 0.000019 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.310888224865579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2349 % / 0.9373 %
|
||
|
||
||T1||/||T2|| : 9.1821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.949362 |
|
||
| 7 1 | 2 3 | 18 | | -0.260833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.029913 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027289 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023245 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026446 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.025457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198824
|
||
|
||
|
||
Printed all double excitations greater than 0.021654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6429 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2141 % / 1.1430 %
|
||
|
||
||T1||/||T2|| : 8.5256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.981351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.026914 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.026707 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.029128 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.029429 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.042126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
|
||
Printed all double excitations greater than 0.023299
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.566597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.566603 15.418048
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -107.438283346716304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2336 % / 0.9322 %
|
||
|
||
||T1||/||T2|| : 9.2075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.949418 |
|
||
| 7 1 | 2 3 | 18 | | -0.260755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.029794 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027236 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023203 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026347 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.025306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198831
|
||
|
||
|
||
Printed all double excitations greater than 0.021595
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10808
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.215551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8321485711 22.6439144869
|
||
2 0.8338874704 22.6912323461
|
||
3 1.2132366573 33.0138488186
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.172737646337026
|
||
@@ 8 2 -107.170998746954396
|
||
@@ 8 3 -106.791649560125890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7399 %
|
||
|
||
Double Excitation Contribution : 3.2601 %
|
||
|
||
||T1||/||T2|| : 5.4474
|
||
|
||
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 | 18 | | -0.669978 |
|
||
| 7 2 | 1 1 | 10 | | 0.669978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.037439 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.037439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
Printed all single excitations greater than 0.196713
|
||
|
||
Printed all double excitations greater than 0.036112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3803 %
|
||
|
||
Double Excitation Contribution : 4.6197 %
|
||
|
||
||T1||/||T2|| : 4.5438
|
||
|
||
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 | 18 | | 0.669278 |
|
||
| 7 2 | 1 1 | 10 | | 0.669278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.068723 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.068723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.195326
|
||
|
||
Printed all double excitations greater than 0.042987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5593 %
|
||
|
||
Double Excitation Contribution : 8.4407 %
|
||
|
||
||T1||/||T2|| : 3.2935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.951862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.059191 |
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.075714 |
|
||
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.095303 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.075714 |
|
||
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.095303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.191373
|
||
|
||
Printed all double excitations greater than 0.058106
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.213237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832148 22.643899
|
||
2 0.833888 22.691255
|
||
3 1.213240 33.013928
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -106.791646632524831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7399 %
|
||
|
||
Double Excitation Contribution : 3.2601 %
|
||
|
||
||T1||/||T2|| : 5.4474
|
||
|
||
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 | 18 | | -0.669978 |
|
||
| 7 2 | 1 1 | 10 | | 0.669978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.037439 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.037439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
Printed all single excitations greater than 0.196713
|
||
|
||
Printed all double excitations greater than 0.036112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3803 %
|
||
|
||
Double Excitation Contribution : 4.6197 %
|
||
|
||
||T1||/||T2|| : 4.5438
|
||
|
||
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 | 18 | | 0.669278 |
|
||
| 7 2 | 1 1 | 10 | | 0.669278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.068723 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.068723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.195326
|
||
|
||
Printed all double excitations greater than 0.042987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5593 %
|
||
|
||
Double Excitation Contribution : 8.4407 %
|
||
|
||
||T1||/||T2|| : 3.2935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.951862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.059191 |
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.075715 |
|
||
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.095303 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.075715 |
|
||
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.095303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.191373
|
||
|
||
Printed all double excitations greater than 0.058106
|
||
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= 0.833888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832269 22.647189
|
||
2 0.834195 22.699606
|
||
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= 0.834195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832269 22.647190
|
||
2 0.834195 22.699603
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -107.170691145630954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7994 %
|
||
|
||
Double Excitation Contribution : 3.2006 %
|
||
|
||
||T1||/||T2|| : 5.4994
|
||
|
||
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 | 18 | | -0.670216 |
|
||
| 7 2 | 1 1 | 10 | | 0.670216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.036795 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.036795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.196773
|
||
|
||
Printed all double excitations greater than 0.035781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4992 %
|
||
|
||
Double Excitation Contribution : 4.5008 %
|
||
|
||
||T1||/||T2|| : 4.6063
|
||
|
||
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 | 18 | | 0.669731 |
|
||
| 7 2 | 1 1 | 10 | | 0.669731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.066933 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.066933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.195447
|
||
|
||
Printed all double excitations greater than 0.042430
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.832269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832269 22.647186
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.172617410579079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7994 %
|
||
|
||
Double Excitation Contribution : 3.2006 %
|
||
|
||
||T1||/||T2|| : 5.4994
|
||
|
||
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 | 18 | | -0.670216 |
|
||
| 7 2 | 1 1 | 10 | | 0.670216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.036795 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.036795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.196773
|
||
|
||
Printed all double excitations greater than 0.035781
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21585
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.184514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8040125840 21.8782953316
|
||
2 0.8276159035 22.5205743293
|
||
3 1.1269288195 30.6652930846
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.200873633445923
|
||
@@ 8 2 -107.177270313864582
|
||
@@ 8 3 -106.877957397901639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2002 % / 0.6965 %
|
||
|
||
||T1||/||T2|| : 10.5126
|
||
|
||
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 | 18 | | 0.667505 |
|
||
| 6 3 | 2 1 | 19 | | -0.214007 |
|
||
| 7 2 | 1 1 | 10 | | 0.667505 |
|
||
| 7 2 | 2 1 | 11 | | -0.214007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005060 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004499 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004632 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004073 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004499 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010417 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004632 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005926 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004012 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005060 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004073 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009957 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005561 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006571 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005200 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004387 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007220 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005954 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006123 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.008367 |
|
||
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003885 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004392 |
|
||
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.003805 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008262 |
|
||
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004039 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.010408 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.006021 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005267 |
|
||
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.004476 |
|
||
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.003948 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006351 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.006326 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005508 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008553 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004745 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006571 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005200 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009957 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005561 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004387 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008262 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.007220 |
|
||
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004039 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005954 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006123 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.008367 |
|
||
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003885 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004392 |
|
||
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.003805 |
|
||
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.004476 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006351 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.006326 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008553 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004745 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.010408 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.006021 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005267 |
|
||
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.003948 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005508 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004210 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005879 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.005208 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.004027 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.014243 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004892 |
|
||
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005760 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004394 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.009916 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.011989 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009022 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.013371 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006430 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.005065 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.007624 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005225 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006434 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004614 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017865 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.014247 |
|
||
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.006261 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.006127 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007620 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004566 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006429 |
|
||
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.005386 |
|
||
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004425 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004530 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006403 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.009916 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.011989 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009022 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.013371 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006430 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.005065 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.007624 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005225 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006434 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010417 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.014243 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004892 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005926 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005760 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004394 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004566 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004210 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005879 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005208 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.004027 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017865 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006429 |
|
||
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005386 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004614 |
|
||
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004012 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.014247 |
|
||
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.006261 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006127 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007620 |
|
||
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004425 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004530 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.003788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2449 % / 1.1913 %
|
||
|
||
||T1||/||T2|| : 8.2841
|
||
|
||
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 | 18 | | 0.675442 |
|
||
| 7 2 | 1 1 | 10 | | -0.675442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.036130 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.036130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
|
||
Printed all single excitations greater than 0.198559
|
||
|
||
|
||
Printed all double excitations greater than 0.023969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.0678 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8756 % / 68.0566 %
|
||
|
||
||T1||/||T2|| : 0.6713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.548356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.525436 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.171033 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.525436 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.171033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
|
||
Printed all single excitations greater than 0.111477
|
||
|
||
|
||
Printed all double excitations greater than 0.166051
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.126929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804014 21.878344
|
||
2 0.827668 22.521991
|
||
3 1.128246 30.701125
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.128246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804016 21.878381
|
||
2 0.827669 22.522019
|
||
3 1.128224 30.700542
|
||
|
||
Converged root to diff. 0.000021 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -106.876662026040606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1994 % / 0.6945 %
|
||
|
||
||T1||/||T2|| : 10.5289
|
||
|
||
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 | 18 | | 0.667528 |
|
||
| 6 3 | 2 1 | 19 | | -0.213961 |
|
||
| 7 2 | 1 1 | 10 | | 0.667528 |
|
||
| 7 2 | 2 1 | 11 | | -0.213961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005057 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004493 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004627 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004072 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004493 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010381 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004627 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005922 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004010 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005057 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004072 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009947 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005561 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006563 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005199 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004386 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007206 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005945 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006114 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.008362 |
|
||
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003883 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004385 |
|
||
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.003796 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008254 |
|
||
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004038 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.010372 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.006010 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005263 |
|
||
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.004473 |
|
||
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.003943 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006346 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.006321 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005506 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008545 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004744 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006563 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005199 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009947 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005561 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004386 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008254 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.007206 |
|
||
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004038 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005945 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006114 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.008362 |
|
||
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003883 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004385 |
|
||
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.003796 |
|
||
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.004473 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006346 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.006321 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008545 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004744 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.010372 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.006010 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005263 |
|
||
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.003943 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005506 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004205 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005874 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.005202 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.004023 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.014200 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004888 |
|
||
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005757 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004394 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.009877 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.011952 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.008989 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.013331 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006424 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.005058 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.007616 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005223 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006432 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004602 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017819 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.014205 |
|
||
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.006248 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.006123 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007616 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004551 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006424 |
|
||
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.005384 |
|
||
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004423 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004517 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006388 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.009877 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.011952 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008989 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.013331 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006424 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.005058 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.007616 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005223 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006432 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010381 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.014200 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004888 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005922 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005757 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004394 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004551 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004205 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005874 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005202 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.004023 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017819 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006424 |
|
||
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005384 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004602 |
|
||
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004010 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.014205 |
|
||
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.006248 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006123 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007616 |
|
||
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004423 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004517 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199104
|
||
|
||
|
||
Printed all double excitations greater than 0.003782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5704 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2438 % / 1.1859 %
|
||
|
||
||T1||/||T2|| : 8.3034
|
||
|
||
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 | 18 | | 0.675470 |
|
||
| 7 2 | 1 1 | 10 | | -0.675470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035965 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
|
||
Printed all single excitations greater than 0.198565
|
||
|
||
|
||
Printed all double excitations greater than 0.023914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.9107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8663 % / 67.2230 %
|
||
|
||
||T1||/||T2|| : 0.6846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.556016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.521874 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.170363 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.521874 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.170363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.112979
|
||
|
||
|
||
Printed all double excitations greater than 0.165032
|
||
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= 0.827669
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804043 21.879131
|
||
2 0.827934 22.529220
|
||
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= 0.827934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804043 21.879136
|
||
2 0.827934 22.529225
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -107.176952424658225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1201 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1954 % / 0.6845 %
|
||
|
||
||T1||/||T2|| : 10.6138
|
||
|
||
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 | 18 | | 0.667593 |
|
||
| 6 3 | 2 1 | 19 | | -0.213902 |
|
||
| 7 2 | 1 1 | 10 | | 0.667593 |
|
||
| 7 2 | 2 1 | 11 | | -0.213902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005047 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004473 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004611 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004068 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004473 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010206 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004611 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005917 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004000 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005047 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004068 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009907 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005558 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006534 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005197 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004377 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007140 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005868 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006062 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.008330 |
|
||
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003867 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004372 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008208 |
|
||
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004024 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.010146 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.005936 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005234 |
|
||
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.004462 |
|
||
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.003918 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006325 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.006292 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005488 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008509 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004730 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006534 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005197 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009907 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005558 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004377 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008208 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.007140 |
|
||
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004024 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005868 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006062 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.008330 |
|
||
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003867 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004372 |
|
||
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.004462 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006325 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.006292 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008509 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004730 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.010146 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.005936 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005234 |
|
||
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.003918 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005488 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004189 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005851 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.005189 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.004014 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.013986 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004875 |
|
||
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005752 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004392 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.009649 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.011732 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.008794 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.013091 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006384 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.005032 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.007579 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005217 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006426 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004571 |
|
||
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003756 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017587 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.013948 |
|
||
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.006187 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.006100 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007591 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004503 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006406 |
|
||
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.005380 |
|
||
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004420 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004476 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006342 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.009649 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.011732 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008794 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.013091 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006384 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.005032 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.007579 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005217 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006426 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010206 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.013986 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004875 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005917 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005752 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004392 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004503 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004189 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005851 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005189 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.004014 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017587 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006406 |
|
||
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005380 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004571 |
|
||
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003756 |
|
||
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004000 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.013948 |
|
||
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.006187 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006100 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007591 |
|
||
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004420 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004476 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199118
|
||
|
||
|
||
Printed all double excitations greater than 0.003752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2388 % / 1.1608 %
|
||
|
||
||T1||/||T2|| : 8.3936
|
||
|
||
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 | 18 | | 0.675602 |
|
||
| 7 2 | 1 1 | 10 | | -0.675602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035208 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023660
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.804043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804048 21.879257
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.200838304073017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1210 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1951 % / 0.6839 %
|
||
|
||
||T1||/||T2|| : 10.6192
|
||
|
||
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 | 18 | | 0.667597 |
|
||
| 6 3 | 2 1 | 19 | | -0.213897 |
|
||
| 7 2 | 1 1 | 10 | | 0.667597 |
|
||
| 7 2 | 2 1 | 11 | | -0.213897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005046 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004470 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004609 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004067 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004470 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010195 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004609 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005915 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003999 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005046 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004067 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009903 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005558 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006531 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005197 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004377 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007137 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005865 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006059 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.008328 |
|
||
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003866 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004370 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008206 |
|
||
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004024 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.010137 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.005934 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005234 |
|
||
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.004461 |
|
||
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.003916 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006322 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.006291 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005487 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008507 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004730 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006531 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005197 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009903 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005558 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004377 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008206 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.007137 |
|
||
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004024 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005865 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006059 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.008328 |
|
||
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003866 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004370 |
|
||
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.004461 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006322 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.006291 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008507 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004730 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.010137 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.005934 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005234 |
|
||
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.003916 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005487 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004187 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005849 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.005186 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.004011 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.013971 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004873 |
|
||
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005751 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004392 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.009639 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.011721 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.008785 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.013080 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006383 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.005029 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.007576 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005216 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006425 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004566 |
|
||
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003753 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017572 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.013936 |
|
||
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.006182 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.006098 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007590 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004496 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006404 |
|
||
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.005379 |
|
||
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004419 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004470 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006337 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.009639 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.011721 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008785 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.013080 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006383 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.005029 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.007576 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005216 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006425 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010195 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.013971 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004873 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005915 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005751 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004392 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004496 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004187 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005849 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005186 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.004011 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017572 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006404 |
|
||
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005379 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004566 |
|
||
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003753 |
|
||
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003999 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.013936 |
|
||
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.006182 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006098 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007590 |
|
||
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004419 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004470 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199119
|
||
|
||
|
||
Printed all double excitations greater than 0.003750
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -107.6387066253
|
||
Total MP2 energy: -107.9829714466
|
||
Total CC2 energy: -107.9841930630
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7291065 | 19.84000 | 160020.379 | 96.41 |
|
||
| ^1Ag | 2 | 0.7504673 | 20.42125 | 164708.524 | 96.97 |
|
||
| ^1Ag | 3 | 0.8176312 | 22.24888 | 179449.303 | 95.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6447216 | 17.54377 | 141500.035 | 99.46 |
|
||
| ^3Ag | 2 | 0.7148655 | 19.45248 | 156894.836 | 98.76 |
|
||
| ^3Ag | 3 | 0.8041469 | 21.88195 | 176489.841 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6389230 | 17.38598 | 140227.385 | 96.85 |
|
||
| ^1B3u | 2 | 0.7240209 | 19.70161 | 158904.224 | 96.48 |
|
||
| ^1B3u | 3 | 0.9511409 | 25.88186 | 208751.286 | 96.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5489831 | 14.93859 | 120487.855 | 99.29 |
|
||
| ^3B3u | 2 | 0.7077370 | 19.25850 | 155330.325 | 98.96 |
|
||
| ^3B3u | 3 | 0.9370298 | 25.49788 | 205654.266 | 98.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6389230 | 17.38598 | 140227.385 | 96.85 |
|
||
| ^1B2u | 2 | 0.7240209 | 19.70161 | 158904.224 | 96.48 |
|
||
| ^1B2u | 3 | 0.9511409 | 25.88186 | 208751.286 | 96.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5489831 | 14.93859 | 120487.855 | 99.29 |
|
||
| ^3B2u | 2 | 0.7077370 | 19.25850 | 155330.325 | 98.96 |
|
||
| ^3B2u | 3 | 0.9370298 | 25.49788 | 205654.266 | 98.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9580323 | 26.06939 | 210263.786 | 97.15 |
|
||
| ^1B1g | 2 | 0.9619864 | 26.17698 | 211131.613 | 97.24 |
|
||
| ^1B1g | 3 | 1.2392656 | 33.72213 | 271987.362 | 96.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9442463 | 25.69425 | 207238.116 | 99.14 |
|
||
| ^3B1g | 2 | 0.9633806 | 26.21492 | 211437.590 | 99.06 |
|
||
| ^3B1g | 3 | 1.2211985 | 33.23050 | 268022.091 | 99.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7010683 | 19.07704 | 153866.711 | 96.78 |
|
||
| ^1B1u | 2 | 0.7318275 | 19.91404 | 160617.574 | 96.20 |
|
||
| ^1B1u | 3 | 0.8021893 | 21.82868 | 176060.207 | 95.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6402692 | 17.42261 | 140522.839 | 99.46 |
|
||
| ^3B1u | 2 | 0.7152187 | 19.46209 | 156972.365 | 98.92 |
|
||
| ^3B1u | 3 | 0.7778023 | 21.16508 | 170707.878 | 99.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6190806 | 16.84604 | 135872.486 | 96.60 |
|
||
| ^1B2g | 2 | 0.7036827 | 19.14818 | 154440.505 | 96.95 |
|
||
| ^1B2g | 3 | 0.9982631 | 27.16412 | 219093.419 | 96.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5686972 | 15.47504 | 124814.597 | 99.18 |
|
||
| ^3B2g | 2 | 0.6967532 | 18.95962 | 152919.640 | 99.12 |
|
||
| ^3B2g | 3 | 0.9879657 | 26.88391 | 216833.409 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6190806 | 16.84604 | 135872.486 | 96.60 |
|
||
| ^1B3g | 2 | 0.7036827 | 19.14818 | 154440.505 | 96.95 |
|
||
| ^1B3g | 3 | 0.9982631 | 27.16412 | 219093.419 | 96.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5686972 | 15.47504 | 124814.597 | 99.18 |
|
||
| ^3B3g | 2 | 0.6967532 | 18.95962 | 152919.640 | 99.12 |
|
||
| ^3B3g | 3 | 0.9879657 | 26.88391 | 216833.409 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8372005 | 22.78138 | 183744.263 | 97.78 |
|
||
| ^1Au | 2 | 0.8426785 | 22.93045 | 184946.553 | 97.49 |
|
||
| ^1Au | 3 | 1.2236778 | 33.29797 | 268566.242 | 97.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8079915 | 21.98657 | 177333.637 | 99.35 |
|
||
| ^3Au | 2 | 0.8374900 | 22.78926 | 183807.796 | 99.18 |
|
||
| ^3Au | 3 | 1.2022364 | 32.71452 | 263860.397 | 99.23 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.2550865601
|
||
2 ^1Ag -107.2337258030
|
||
3 ^1Ag -107.1665618684
|
||
1 ^3Ag -107.3394714613
|
||
2 ^3Ag -107.2693275840
|
||
3 ^3Ag -107.1800461722
|
||
1 ^1B3u -107.3452700807
|
||
2 ^1B3u -107.2601721372
|
||
3 ^1B3u -107.0330522089
|
||
1 ^3B3u -107.4352099959
|
||
2 ^3B3u -107.2764560200
|
||
3 ^3B3u -107.0471632742
|
||
1 ^1B2u -107.3452700807
|
||
2 ^1B2u -107.2601721372
|
||
3 ^1B2u -107.0330522089
|
||
1 ^3B2u -107.4352099959
|
||
2 ^3B2u -107.2764560200
|
||
3 ^3B2u -107.0471632742
|
||
1 ^1B1g -107.0261607530
|
||
2 ^1B1g -107.0222066430
|
||
3 ^1B1g -106.7449274455
|
||
1 ^3B1g -107.0399467195
|
||
2 ^3B1g -107.0208125095
|
||
3 ^3B1g -106.7629945511
|
||
1 ^1B1u -107.2831247371
|
||
2 ^1B1u -107.2523655421
|
||
3 ^1B1u -107.1820037297
|
||
1 ^3B1u -107.3439238910
|
||
2 ^3B1u -107.2689743374
|
||
3 ^3B1u -107.2063907342
|
||
1 ^1B2g -107.3651124609
|
||
2 ^1B2g -107.2805103400
|
||
3 ^1B2g -106.9859299853
|
||
1 ^3B2g -107.4154959096
|
||
2 ^3B2g -107.2874399088
|
||
3 ^3B2g -106.9962273469
|
||
1 ^1B3g -107.3651124609
|
||
2 ^1B3g -107.2805103400
|
||
3 ^1B3g -106.9859299853
|
||
1 ^3B3g -107.4154959096
|
||
2 ^3B3g -107.2874399088
|
||
3 ^3B3g -106.9962273469
|
||
1 ^1Au -107.1469925916
|
||
2 ^1Au -107.1415145547
|
||
3 ^1Au -106.7605152148
|
||
1 ^3Au -107.1762015559
|
||
2 ^3Au -107.1467031127
|
||
3 ^3Au -106.7819566225
|
||
|
||
|
||
Total SCF energy: -107.6387066253
|
||
Total RSTAR energy: -107.9841930630
|
||
Total CCSD energy: -107.9957610332
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7293107 | 19.84555 | 160065.191 | 95.63 |
|
||
| ^1Ag | 2 | 0.7470207 | 20.32747 | 163952.088 | 95.96 |
|
||
| ^1Ag | 3 | 0.8192711 | 22.29350 | 179809.214 | 95.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6429571 | 17.49575 | 141112.761 | 99.31 |
|
||
| ^3Ag | 2 | 0.7148249 | 19.45137 | 156885.923 | 98.62 |
|
||
| ^3Ag | 3 | 0.8070719 | 21.96154 | 177131.798 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6358423 | 17.30215 | 139551.259 | 95.64 |
|
||
| ^1B3u | 2 | 0.7211842 | 19.62442 | 158281.640 | 95.56 |
|
||
| ^1B3u | 3 | 0.9472933 | 25.77716 | 207906.847 | 95.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5473348 | 14.89374 | 120126.104 | 99.11 |
|
||
| ^3B3u | 2 | 0.7046225 | 19.17375 | 154646.768 | 98.74 |
|
||
| ^3B3u | 3 | 0.9330010 | 25.38825 | 204770.042 | 98.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6358423 | 17.30215 | 139551.259 | 95.64 |
|
||
| ^1B2u | 2 | 0.7211842 | 19.62442 | 158281.640 | 95.56 |
|
||
| ^1B2u | 3 | 0.9472933 | 25.77716 | 207906.847 | 95.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5473348 | 14.89374 | 120126.104 | 99.11 |
|
||
| ^3B2u | 2 | 0.7046225 | 19.17375 | 154646.768 | 98.74 |
|
||
| ^3B2u | 3 | 0.9330010 | 25.38825 | 204770.042 | 98.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9522508 | 25.91206 | 208994.886 | 96.24 |
|
||
| ^1B1g | 2 | 0.9552616 | 25.99399 | 209655.687 | 96.19 |
|
||
| ^1B1g | 3 | 1.2102018 | 32.93127 | 265608.594 | 58.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9382876 | 25.53210 | 205930.316 | 98.90 |
|
||
| ^3B1g | 2 | 0.9568264 | 26.03657 | 209999.129 | 98.80 |
|
||
| ^3B1g | 3 | 1.2137693 | 33.02834 | 266391.572 | 98.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6980315 | 18.99440 | 153200.213 | 95.58 |
|
||
| ^1B1u | 2 | 0.7306585 | 19.88223 | 160360.999 | 95.23 |
|
||
| ^1B1u | 3 | 0.8048301 | 21.90054 | 176639.793 | 95.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6384714 | 17.37369 | 140128.284 | 99.31 |
|
||
| ^3B1u | 2 | 0.7140800 | 19.43111 | 156722.451 | 98.75 |
|
||
| ^3B1u | 3 | 0.7734678 | 21.04713 | 169756.569 | 99.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6164677 | 16.77494 | 135299.013 | 95.55 |
|
||
| ^1B2g | 2 | 0.7013034 | 19.08344 | 153918.306 | 95.94 |
|
||
| ^1B2g | 3 | 0.9956734 | 27.09365 | 218525.055 | 95.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5670640 | 15.43060 | 124456.167 | 99.02 |
|
||
| ^3B2g | 2 | 0.6937018 | 18.87659 | 152249.940 | 98.87 |
|
||
| ^3B2g | 3 | 0.9858692 | 26.82686 | 216373.270 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6164677 | 16.77494 | 135299.013 | 95.55 |
|
||
| ^1B3g | 2 | 0.7013034 | 19.08344 | 153918.306 | 95.94 |
|
||
| ^1B3g | 3 | 0.9956734 | 27.09365 | 218525.055 | 95.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5670640 | 15.43060 | 124456.167 | 99.02 |
|
||
| ^3B3g | 2 | 0.6937018 | 18.87659 | 152249.940 | 98.87 |
|
||
| ^3B3g | 3 | 0.9858692 | 26.82686 | 216373.270 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8339284 | 22.69235 | 183026.135 | 97.27 |
|
||
| ^1Au | 2 | 0.8367031 | 22.76785 | 183635.113 | 96.33 |
|
||
| ^1Au | 3 | 1.2155512 | 33.07683 | 266782.638 | 95.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8047274 | 21.89775 | 176617.242 | 99.26 |
|
||
| ^3Au | 2 | 0.8306433 | 22.60295 | 182305.132 | 98.88 |
|
||
| ^3Au | 3 | 1.1845140 | 32.23227 | 259970.774 | 93.39 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.2664503534
|
||
2 ^1Ag -107.2487403467
|
||
3 ^1Ag -107.1764899649
|
||
1 ^3Ag -107.3528039786
|
||
2 ^3Ag -107.2809361652
|
||
3 ^3Ag -107.1886891679
|
||
1 ^1B3u -107.3599187057
|
||
2 ^1B3u -107.2745768121
|
||
3 ^1B3u -107.0484677267
|
||
1 ^3B3u -107.4484262254
|
||
2 ^3B3u -107.2911385061
|
||
3 ^3B3u -107.0627600643
|
||
1 ^1B2u -107.3599187057
|
||
2 ^1B2u -107.2745768121
|
||
3 ^1B2u -107.0484677267
|
||
1 ^3B2u -107.4484262254
|
||
2 ^3B2u -107.2911385061
|
||
3 ^3B2u -107.0627600643
|
||
1 ^1B1g -107.0435102568
|
||
2 ^1B1g -107.0404994261
|
||
3 ^1B1g -106.7855592222
|
||
1 ^3B1g -107.0574734672
|
||
2 ^3B1g -107.0389345913
|
||
3 ^3B1g -106.7819917130
|
||
1 ^1B1u -107.2977294966
|
||
2 ^1B1u -107.2651025547
|
||
3 ^1B1u -107.1909309117
|
||
1 ^3B1u -107.3572895891
|
||
2 ^3B1u -107.2816809972
|
||
3 ^3B1u -107.2222931873
|
||
1 ^1B2g -107.3792933655
|
||
2 ^1B2g -107.2944576248
|
||
3 ^1B2g -107.0000876137
|
||
1 ^3B2g -107.4286970051
|
||
2 ^3B2g -107.3020592592
|
||
3 ^3B2g -107.0098918640
|
||
1 ^1B3g -107.3792933655
|
||
2 ^1B3g -107.2944576248
|
||
3 ^1B3g -107.0000876137
|
||
1 ^3B3g -107.4286970051
|
||
2 ^3B3g -107.3020592592
|
||
3 ^3B3g -107.0098918640
|
||
1 ^1Au -107.1618325946
|
||
2 ^1Au -107.1590578858
|
||
3 ^1Au -106.7802098826
|
||
1 ^3Au -107.1910336614
|
||
2 ^3Au -107.1651177274
|
||
3 ^3Au -106.8112470187
|
||
|
||
|
||
Total SCF energy: -107.6387066253
|
||
Total RSTAR energy: -107.9957610332
|
||
Total CC3 energy: -108.0048862174
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7280456 | 19.81113 | 159787.528 | 94.57 |
|
||
| ^1Ag | 2 | 0.7452212 | 20.27850 | 163557.151 | 95.17 |
|
||
| ^1Ag | 3 | 0.8173277 | 22.24062 | 179382.692 | 93.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6427479 | 17.49006 | 141066.857 | 99.18 |
|
||
| ^3Ag | 2 | 0.7139970 | 19.42885 | 156704.237 | 98.26 |
|
||
| ^3Ag | 3 | 0.8053847 | 21.91563 | 176761.508 | 97.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6354355 | 17.29108 | 139461.980 | 94.79 |
|
||
| ^1B3u | 2 | 0.7200781 | 19.59432 | 158038.865 | 94.54 |
|
||
| ^1B3u | 3 | 0.9439298 | 25.68564 | 207168.653 | 94.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5477883 | 14.90608 | 120225.645 | 98.96 |
|
||
| ^3B3u | 2 | 0.7040985 | 19.15950 | 154531.760 | 98.45 |
|
||
| ^3B3u | 3 | 0.9303011 | 25.31478 | 204177.481 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6354355 | 17.29108 | 139461.980 | 94.79 |
|
||
| ^1B2u | 2 | 0.7200781 | 19.59432 | 158038.865 | 94.54 |
|
||
| ^1B2u | 3 | 0.9439298 | 25.68564 | 207168.653 | 94.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5477883 | 14.90608 | 120225.645 | 98.96 |
|
||
| ^3B2u | 2 | 0.7040985 | 19.15950 | 154531.760 | 98.45 |
|
||
| ^3B2u | 3 | 0.9303011 | 25.31478 | 204177.481 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9494185 | 25.83499 | 208373.280 | 95.34 |
|
||
| ^1B1g | 2 | 0.9525141 | 25.91923 | 209052.690 | 95.24 |
|
||
| ^1B1g | 3 | 1.1365169 | 30.92620 | 249436.636 | 6.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9360071 | 25.47005 | 205429.807 | 98.61 |
|
||
| ^3B1g | 2 | 0.9541313 | 25.96323 | 209407.607 | 98.48 |
|
||
| ^3B1g | 3 | 1.2126094 | 32.99678 | 266137.005 | 98.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6969053 | 18.96376 | 152953.039 | 94.72 |
|
||
| ^1B1u | 2 | 0.7291271 | 19.84056 | 160024.902 | 94.14 |
|
||
| ^1B1u | 3 | 0.8035324 | 21.86523 | 176354.974 | 93.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6384642 | 17.37349 | 140126.696 | 99.18 |
|
||
| ^3B1u | 2 | 0.7137809 | 19.42297 | 156656.804 | 98.45 |
|
||
| ^3B1u | 3 | 0.7729325 | 21.03256 | 169639.077 | 99.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6157401 | 16.75514 | 135139.337 | 94.66 |
|
||
| ^1B2g | 2 | 0.7012401 | 19.08171 | 153904.412 | 95.09 |
|
||
| ^1B2g | 3 | 0.9917253 | 26.98622 | 217658.545 | 94.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5666029 | 15.41805 | 124354.955 | 98.83 |
|
||
| ^3B2g | 2 | 0.6939980 | 18.88465 | 152314.952 | 98.64 |
|
||
| ^3B2g | 3 | 0.9825848 | 26.73749 | 215652.426 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6157401 | 16.75514 | 135139.337 | 94.66 |
|
||
| ^1B3g | 2 | 0.7012401 | 19.08171 | 153904.412 | 95.09 |
|
||
| ^1B3g | 3 | 0.9917253 | 26.98622 | 217658.545 | 94.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5666029 | 15.41805 | 124354.955 | 98.83 |
|
||
| ^3B3g | 2 | 0.6939980 | 18.88465 | 152314.952 | 98.64 |
|
||
| ^3B3g | 3 | 0.9825848 | 26.73749 | 215652.426 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8322688 | 22.64719 | 182661.888 | 96.80 |
|
||
| ^1Au | 2 | 0.8341951 | 22.69960 | 183084.654 | 95.50 |
|
||
| ^1Au | 3 | 1.2132396 | 33.01393 | 266275.308 | 91.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8040479 | 21.87926 | 176468.118 | 99.12 |
|
||
| ^3Au | 2 | 0.8279338 | 22.52922 | 181710.462 | 98.60 |
|
||
| ^3Au | 3 | 1.1282242 | 30.70054 | 247616.586 | 31.91 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.2768406653
|
||
2 ^1Ag -107.2596649998
|
||
3 ^1Ag -107.1875585271
|
||
1 ^3Ag -107.3621383184
|
||
2 ^3Ag -107.2908891699
|
||
3 ^3Ag -107.1995015182
|
||
1 ^1B3u -107.3694506758
|
||
2 ^1B3u -107.2848081590
|
||
3 ^1B3u -107.0609563723
|
||
1 ^3B3u -107.4570978679
|
||
2 ^3B3u -107.3007877041
|
||
3 ^3B3u -107.0745851561
|
||
1 ^1B2u -107.3694506758
|
||
2 ^1B2u -107.2848081590
|
||
3 ^1B2u -107.0609563723
|
||
1 ^3B2u -107.4570978679
|
||
2 ^3B2u -107.3007877041
|
||
3 ^3B2u -107.0745851561
|
||
1 ^1B1g -107.0554676857
|
||
2 ^1B1g -107.0523720680
|
||
3 ^1B1g -106.8683692688
|
||
1 ^3B1g -107.0688791393
|
||
2 ^3B1g -107.0507549473
|
||
3 ^3B1g -106.7922767895
|
||
1 ^1B1u -107.3079808889
|
||
2 ^1B1u -107.2757591087
|
||
3 ^1B1u -107.2013538272
|
||
1 ^3B1u -107.3664220078
|
||
2 ^3B1u -107.2911052919
|
||
3 ^3B1u -107.2319537022
|
||
1 ^1B2g -107.3891460881
|
||
2 ^1B2g -107.3036461144
|
||
3 ^1B2g -107.0131609053
|
||
1 ^3B2g -107.4382833467
|
||
2 ^3B2g -107.3108882249
|
||
3 ^3B2g -107.0223014552
|
||
1 ^1B3g -107.3891460881
|
||
2 ^1B3g -107.3036461144
|
||
3 ^1B3g -107.0131609053
|
||
1 ^3B3g -107.4382833467
|
||
2 ^3B3g -107.3108882249
|
||
3 ^3B3g -107.0223014552
|
||
1 ^1Au -107.1726174106
|
||
2 ^1Au -107.1706911456
|
||
3 ^1Au -106.7916466325
|
||
1 ^3Au -107.2008383041
|
||
2 ^3Au -107.1769524247
|
||
3 ^3Au -106.8766620260
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 6501.698 1992.341
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:05:07 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 hour 48 minutes 22 seconds
|
||
Total wall time used in DALTON: 33 minutes 12 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:05:07 2019
|
||
Host name : nazare014.cluster
|