19686 lines
972 KiB
Plaintext
19686 lines
972 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
|
||
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)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 08:25:51 2019
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Host name : nazare079.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
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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
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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|
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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-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=7.0 Atoms=2
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||
N 0.0000000 0.0000000000 0.000
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||
N 0.00000000 0.0000000000 1.500
|
||
|
||
|
||
*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
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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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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|
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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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Symmetry Independent Centres
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||
----------------------------
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||
7 : 0.00000000 0.00000000 0.75000000 Isotope 1
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||
|
||
The following elements were found: X Y Z
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||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
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||
|
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@ Full point group is: D(oo,h)
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||
@ Represented as: D2h
|
||
|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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||
|
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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
|
||
|
||
* Group multiplication table
|
||
|
||
| 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
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||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
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
|
||
-----+----------------------------------------
|
||
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-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 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: 0.793766 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.793766
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 4.411418 0.000000 1.000000 0.000000
|
||
IC 4.411418 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 114561.59 MHz ( 3.821363 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 32.666666666667 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.03 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.823956 -1.436432 -0.375653
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.716507
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.716507
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.736819 -0.783069 -0.121671
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.300893
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.300893
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:51 2019
|
||
Host name : nazare079.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-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 -107.713138284 3.88D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.983620
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.347056961 7.58D-01 -6.34D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.954830
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.372190149 1.41D-01 -2.51D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.964180
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.373735338 2.21D-02 -1.55D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.964138
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.373779944 2.13D-03 -4.46D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.964223
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.373780458 2.68D-04 -5.14D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.964225
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.373780466 1.81D-05 -7.27D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.964226
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.373780466 7.00D-07 -2.62D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 8 iterations !
|
||
@ Converged SCF energy, gradient: -108.373780465550 7.00D-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 -15.63290141 -1.66859863 -0.64399863 0.73116447 0.88448854
|
||
1.68888847 2.91336902 3.83033016
|
||
|
||
2 B3u -0.78704257 0.75327606 2.29658442
|
||
|
||
3 B2u -0.78704257 0.75327606 2.29658442
|
||
|
||
4 B1g 1.68888847
|
||
|
||
5 B1u -15.59510317 -0.66243714 0.62961347 1.50224657 2.15684279
|
||
2.55055295 4.62620887 5.42761434
|
||
|
||
6 B2g 0.36239754 1.16722983 3.43918646
|
||
|
||
7 B3g 0.36239754 1.16722983 3.43918646
|
||
|
||
8 Au 2.55055295
|
||
|
||
E(LUMO) : 0.36239754 au (symmetry 6)
|
||
- E(HOMO) : -0.64399863 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 1.00639616 au
|
||
|
||
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
|
||
|
||
Largest off-diagonal Fock matrix element is 6.40D-04
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.026 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.373780465550
|
||
@ Nuclear repulsion: 32.666666666667
|
||
@ Electronic energy: -141.040447132216
|
||
|
||
@ Final gradient norm: 0.000000700301
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:51 2019
|
||
Host name : nazare079.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 0.7044 -0.0787 0.0262 -0.1547 -0.3079 0.0000 0.5321
|
||
2 N :s 0.0043 0.5986 0.2358 -0.5679 -1.3611 0.0000 1.1071
|
||
3 N :s 0.0007 -0.2129 0.2298 0.2908 1.9117 -0.0000 -1.2580
|
||
4 N :pz -0.0070 -0.4326 0.6855 0.5070 -0.4672 -0.0000 -0.1121
|
||
5 N :pz 0.0034 0.1810 -0.1281 -1.5115 0.2927 -0.0000 0.9245
|
||
6 N :dxx -0.0019 -0.0094 0.0077 -0.0158 -0.1126 -0.2989 0.4271
|
||
7 N :dyy -0.0019 -0.0094 0.0077 -0.0158 -0.1126 0.2989 0.4271
|
||
8 N :dzz 0.0007 0.0315 -0.0290 -0.0060 -0.2094 0.0000 -0.4321
|
||
|
||
Orbital 8
|
||
1 N :s 0.7578
|
||
2 N :s 3.6972
|
||
3 N :s -1.4595
|
||
4 N :pz 0.1708
|
||
5 N :pz 0.1773
|
||
6 N :dxx -0.3809
|
||
7 N :dyy -0.3809
|
||
8 N :dzz -0.9690
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6795 -0.7802 0.6016
|
||
2 N :px -0.1434 0.9739 -0.4028
|
||
3 N :dxz -0.0530 0.0838 0.6592
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6795 -0.7802 0.6016
|
||
2 N :py -0.1434 0.9739 -0.4028
|
||
3 N :dyz -0.0530 0.0838 0.6592
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.5979
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7118 -0.0088 -0.0204 -0.5772 -0.2443 -0.0000 -0.0105
|
||
2 N :s 0.0145 0.5596 0.2869 -2.0634 -1.3235 -0.0000 1.5999
|
||
3 N :s -0.0041 0.0390 10.0765 13.6206 10.3122 0.0000 8.8608
|
||
4 N :pz -0.0079 0.3799 0.1221 -0.7982 0.2820 -0.0000 -0.3932
|
||
5 N :pz 0.0028 0.0006 -4.3898 -3.5895 -3.5087 -0.0000 -2.7221
|
||
6 N :dxx -0.0014 0.0046 -0.0239 -0.0687 -0.2627 -0.4560 -0.7844
|
||
7 N :dyy -0.0014 0.0046 -0.0239 -0.0687 -0.2627 0.4560 -0.7844
|
||
8 N :dzz 0.0003 -0.0028 0.0326 -0.1461 0.3106 0.0000 -0.4465
|
||
|
||
Orbital 8
|
||
1 N :s 1.5391
|
||
2 N :s 5.0074
|
||
3 N :s -4.0659
|
||
4 N :pz -3.1393
|
||
5 N :pz 1.5658
|
||
6 N :dxx -0.0989
|
||
7 N :dyy -0.0989
|
||
8 N :dzz 0.7510
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.5317 -1.0494 -1.5086
|
||
2 N :px 0.8739 1.8834 0.0078
|
||
3 N :dxz -0.0001 -0.2571 1.4800
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.5317 -1.0494 -1.5086
|
||
2 N :py 0.8739 1.8834 0.0078
|
||
3 N :dyz -0.0001 -0.2571 1.4800
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.9120
|
||
|
||
Total CPU time used in SIRIUS : 0.07 seconds
|
||
Total wall time used in SIRIUS : 0.02 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:51 2019
|
||
Host name : nazare079.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 : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -108.6196585001838315
|
||
Iter. 1: Coupled cluster CC2 energy : -108.6196527087036543
|
||
Iter. 2: Coupled cluster CC2 energy : -108.6206434343817335
|
||
Iter. 3: Coupled cluster CC2 energy : -108.6206950884564293
|
||
Iter. 4: Coupled cluster CC2 energy : -108.6206887000454913
|
||
Iter. 5: Coupled cluster CC2 energy : -108.6206886311116904
|
||
Iter. 6: Coupled cluster CC2 energy : -108.6206886904023037
|
||
Iter. 7: Coupled cluster CC2 energy : -108.6206886885814242
|
||
|
||
CC2 energy converged to within 0.10D-07 is -108.620688688581
|
||
Final 2-norm of the CC vector function: 1.00847389D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.3737804655
|
||
|
||
Total MP2 energy: -108.6196585002
|
||
|
||
Total CC2 energy: -108.6206886886
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9233590508 25.1258778949
|
||
2 0.9798125124 26.6620547297
|
||
3 1.1026623264 30.0049682169
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.697329637788130
|
||
@@ 1 2 -107.640876176143436
|
||
@@ 1 3 -107.518026362202562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1419 %
|
||
|
||
Double Excitation Contribution : 2.8581 %
|
||
|
||
||T1||/||T2|| : 5.8299
|
||
|
||
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 | 11 | | 0.303542 |
|
||
| 5 5 | 1 2 | 26 | | 0.904591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.037876 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.037278 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.041587 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.060884 |
|
||
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.034343 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.060884 |
|
||
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.034343 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.040173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.197121
|
||
|
||
Printed all double excitations greater than 0.033812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0278 %
|
||
|
||
Double Excitation Contribution : 3.9722 %
|
||
|
||
||T1||/||T2|| : 4.9168
|
||
|
||
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 | 11 | | 0.907379 |
|
||
| 5 5 | 1 2 | 26 | | -0.329652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.045201 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.056150 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.056150 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.077500 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.077500 |
|
||
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.040075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195988
|
||
|
||
Printed all double excitations greater than 0.039861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4281 %
|
||
|
||
Double Excitation Contribution : 3.5719 %
|
||
|
||
||T1||/||T2|| : 5.1958
|
||
|
||
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 | 12 | | 0.934618 |
|
||
| 2 2 | 1 1 | 16 | | -0.207205 |
|
||
| 3 3 | 1 1 | 18 | | -0.207205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | -0.039716 |
|
||
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | -0.039716 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.068783 |
|
||
| 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.038989 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.068783 |
|
||
| 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.038989 |
|
||
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.040726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.196396
|
||
|
||
Printed all double excitations greater than 0.037799
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8281308540 22.5345868454
|
||
2 0.9598510022 26.1188744046
|
||
3 1.0145055931 27.6061014775
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.792557834542663
|
||
@@ 1 2 -107.660837686403710
|
||
@@ 1 3 -107.606183095464743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5347 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1305 % / 0.3348 %
|
||
|
||
||T1||/||T2|| : 14.6258
|
||
|
||
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 | 11 | | 0.488865 |
|
||
| 1 1 | 2 3 | 12 | | -0.234445 |
|
||
| 5 5 | 1 2 | 26 | | 0.829143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.018768 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.018768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199534
|
||
|
||
|
||
Printed all double excitations greater than 0.013643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4005 % / 0.8690 %
|
||
|
||
||T1||/||T2|| : 8.8190
|
||
|
||
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 | 11 | | 0.850053 |
|
||
| 1 1 | 2 3 | 12 | | 0.281060 |
|
||
| 5 5 | 1 2 | 26 | | -0.392836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027250 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027250 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.026503 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.026503 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.036011 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.036011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4577 % / 0.8043 %
|
||
|
||
||T1||/||T2|| : 8.8453
|
||
|
||
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 | 12 | | 0.757430 |
|
||
| 2 2 | 1 1 | 16 | | 0.356560 |
|
||
| 3 3 | 1 1 | 18 | | 0.356560 |
|
||
| 5 5 | 1 2 | 26 | | 0.350464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 2 2 1 | 16 8 | (+) 624 | -0.023098 |
|
||
| 7 1 5 3 | 1 2 2 1 | 16 9 | (+) 796 | -0.023098 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.023416 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026750 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.023416 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026750 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.030205 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.030205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198734
|
||
|
||
|
||
Printed all double excitations greater than 0.022468
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6365833762 17.3223148319
|
||
2 0.9528591746 25.9286170980
|
||
3 1.1428377856 31.0981980727
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.984105312365060
|
||
@@ 2 2 -107.667829513981133
|
||
@@ 2 3 -107.477850903014328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5828 %
|
||
|
||
Double Excitation Contribution : 3.4172 %
|
||
|
||
||T1||/||T2|| : 5.3163
|
||
|
||
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 | 16 | | 0.973483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.095200 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.040613 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.073949 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.039067 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.044347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196553
|
||
|
||
Printed all double excitations greater than 0.036972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1019 %
|
||
|
||
Double Excitation Contribution : 2.8981 %
|
||
|
||
||T1||/||T2|| : 5.7884
|
||
|
||
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 | 5 | | 0.980143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.050170 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.041483 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.064585 |
|
||
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.035669 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.065506 |
|
||
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.035798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.197081
|
||
|
||
Printed all double excitations greater than 0.034048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7480 %
|
||
|
||
Double Excitation Contribution : 2.2520 %
|
||
|
||
||T1||/||T2|| : 6.5883
|
||
|
||
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 | 7 | | 0.981675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.057454 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.044894 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.048616 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.045055 |
|
||
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.034250 |
|
||
| 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | -0.032439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.197735
|
||
|
||
Printed all double excitations greater than 0.030013
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5288504317 14.3907522870
|
||
2 0.9245840787 25.1592126007
|
||
3 1.1160022914 30.3679671307
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.091838256864889
|
||
@@ 2 2 -107.696104609853947
|
||
@@ 2 3 -107.504686397174382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1936 % / 0.5572 %
|
||
|
||
||T1||/||T2|| : 11.4973
|
||
|
||
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 | 16 | | 0.982950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.023434 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017446 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.023558 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.033563 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.018410 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.020861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199248
|
||
|
||
|
||
Printed all double excitations greater than 0.017330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2427 % / 0.6013 %
|
||
|
||
||T1||/||T2|| : 10.8396
|
||
|
||
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 | 5 | | 0.985168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.023952 |
|
||
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.021205 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.019844 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.031417 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.031655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199154
|
||
|
||
|
||
Printed all double excitations greater than 0.018373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4155 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1359 % / 0.4486 %
|
||
|
||
||T1||/||T2|| : 13.0416
|
||
|
||
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 | 7 | | 0.978073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.021640 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | -0.016782 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.022078 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.015909 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.021829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.199415
|
||
|
||
|
||
Printed all double excitations greater than 0.015291
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6365833762 17.3223148319
|
||
2 0.9528591746 25.9286170980
|
||
3 1.1428377856 31.0981980727
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.984105312365060
|
||
@@ 3 2 -107.667829513981133
|
||
@@ 3 3 -107.477850903014328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5828 %
|
||
|
||
Double Excitation Contribution : 3.4172 %
|
||
|
||
||T1||/||T2|| : 5.3163
|
||
|
||
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 | 16 | | 0.973483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.073949 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.039067 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.095200 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.040613 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.044347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196553
|
||
|
||
Printed all double excitations greater than 0.036972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1019 %
|
||
|
||
Double Excitation Contribution : 2.8981 %
|
||
|
||
||T1||/||T2|| : 5.7884
|
||
|
||
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 | 5 | | 0.980143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.050170 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.041483 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.065506 |
|
||
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.035798 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.064585 |
|
||
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.035669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.197081
|
||
|
||
Printed all double excitations greater than 0.034048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7480 %
|
||
|
||
Double Excitation Contribution : 2.2520 %
|
||
|
||
||T1||/||T2|| : 6.5883
|
||
|
||
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 | 8 | | 0.981675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.057454 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.048616 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.045055 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.044894 |
|
||
| 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.032439 |
|
||
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.034250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.197735
|
||
|
||
Printed all double excitations greater than 0.030013
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5288504317 14.3907522870
|
||
2 0.9245840787 25.1592126007
|
||
3 1.1160022914 30.3679671307
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.091838256864889
|
||
@@ 3 2 -107.696104609853961
|
||
@@ 3 3 -107.504686397174382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1936 % / 0.5572 %
|
||
|
||
||T1||/||T2|| : 11.4973
|
||
|
||
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 | 16 | | 0.982950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.033563 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.018410 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.023434 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017446 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.020861 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.023558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199248
|
||
|
||
|
||
Printed all double excitations greater than 0.017330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2427 % / 0.6013 %
|
||
|
||
||T1||/||T2|| : 10.8396
|
||
|
||
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 | 5 | | 0.985168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.023952 |
|
||
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.021205 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.019844 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.031655 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.031417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199154
|
||
|
||
|
||
Printed all double excitations greater than 0.018373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4155 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1359 % / 0.4486 %
|
||
|
||
||T1||/||T2|| : 13.0416
|
||
|
||
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 | 8 | | 0.978073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.021640 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.015909 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.021829 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.022078 |
|
||
| 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | 0.016782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.199415
|
||
|
||
|
||
Printed all double excitations greater than 0.015291
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.739
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1109150825 30.2295371350
|
||
2 1.1145937097 30.3296376722
|
||
3 1.7894649514 48.6938183235
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.509773606063675
|
||
@@ 4 2 -107.506094978898744
|
||
@@ 4 3 -106.831223737154474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0951 %
|
||
|
||
Double Excitation Contribution : 1.9049 %
|
||
|
||
||T1||/||T2|| : 7.1761
|
||
|
||
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 | 6 | | 0.700331 |
|
||
| 3 2 | 1 1 | 4 | | 0.700331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.030449 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.030449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.198086
|
||
|
||
Printed all double excitations greater than 0.027604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2123 %
|
||
|
||
Double Excitation Contribution : 1.7877 %
|
||
|
||
||T1||/||T2|| : 7.4121
|
||
|
||
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 | 6 | | -0.700758 |
|
||
| 3 2 | 1 1 | 4 | | 0.700758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008263 |
|
||
| 3 2 1 1 | 1 1 3 2 | 5 3 | 41 | 0.006145 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.008044 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | 0.008263 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | 75 | -0.006145 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.006375 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | -0.008044 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | -0.006375 |
|
||
| 4 2 2 1 | 1 1 1 2 | 7 3 | 43 | 0.006239 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.018191 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.018191 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.009258 |
|
||
| 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.007015 |
|
||
| 1 2 3 1 | 5 1 1 3 | 12 5 | 84 | 0.007015 |
|
||
| 1 2 3 1 | 1 2 1 3 | 8 6 | 98 | -0.005790 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.018068 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.008475 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.019422 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.006224 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | -0.018191 |
|
||
| 3 1 1 2 | 1 1 3 1 | 5 7 | 113 | -0.007015 |
|
||
| 3 1 1 2 | 1 2 2 1 | 3 8 | 129 | -0.006239 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | 0.009258 |
|
||
| 3 1 1 2 | 2 3 3 1 | 6 9 | 150 | 0.005790 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | -0.018191 |
|
||
| 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | -0.007015 |
|
||
| 4 1 2 2 | 1 1 1 1 | 7 7 | 115 | -0.005633 |
|
||
| 4 1 2 2 | 1 4 1 1 | 7 10 | 169 | -0.005633 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.012445 |
|
||
| 1 1 3 2 | 2 2 1 1 | 9 8 | 135 | -0.005633 |
|
||
| 1 1 3 2 | 5 2 1 1 | 12 8 | 138 | 0.005633 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | -0.012445 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | 0.012445 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.012445 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | 0.021080 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | -0.018068 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.019422 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | 0.008475 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | 0.006224 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.021080 |
|
||
| 4 1 1 1 | 1 1 2 2 | 2 6 | 371 | -0.010137 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | -0.006969 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.010137 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.026003 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | 434 | -0.005686 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.026003 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.018621 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.009708 |
|
||
| 3 1 2 1 | 1 1 1 2 | 4 6 | 373 | 0.010137 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.015807 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.007092 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.007384 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.015340 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | -0.010137 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.015807 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | 0.015340 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | 0.006969 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.026003 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.026003 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | 498 | 0.005686 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.018621 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | 0.009708 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | 0.007092 |
|
||
| 4 5 1 5 | 1 5 3 2 | 3 30 | 588 | -0.007384 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | -0.007384 |
|
||
| 3 5 2 5 | 2 5 1 2 | 5 30 | 590 | 0.007384 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.007309 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | -0.006791 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.017525 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | 0.006208 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | 0.007309 |
|
||
| 3 5 5 2 | 1 1 2 1 | 19 10 | 802 | -0.006858 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | -0.006745 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | 862 | 0.005373 |
|
||
| 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | -0.006858 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.006791 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.017525 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.006208 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.006745 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | 975 | -0.005373 |
|
||
| 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.006858 |
|
||
| 5 2 3 5 | 6 1 1 2 | 16 19 | 979 | 0.006858 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.007830 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | -0.007830 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.007665 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.006517 |
|
||
| 8 5 1 1 | 1 2 2 3 | 2 14 | 1148 | 0.006965 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.021831 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.014092 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.008859 |
|
||
| 8 5 1 1 | 1 6 2 3 | 2 18 | 1192 | -0.006056 |
|
||
| 8 5 1 1 | 1 6 3 3 | 3 18 | 1193 | 0.005805 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.006923 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.005645 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.005638 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.023857 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.014092 |
|
||
| 7 5 2 1 | 2 6 1 3 | 5 18 | 1195 | -0.006310 |
|
||
| 7 5 2 1 | 3 6 1 3 | 6 18 | 1196 | 0.006096 |
|
||
| 6 5 3 1 | 1 2 1 3 | 7 14 | 1153 | 0.006341 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.007100 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | 0.005638 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | -0.006923 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | 0.005645 |
|
||
| 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | 0.007665 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | -0.007100 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | 0.006517 |
|
||
| 7 7 2 3 | 2 2 1 1 | 5 23 | 1250 | -0.006965 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.023857 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | -0.014092 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.021831 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | -0.014092 |
|
||
| 4 7 5 3 | 1 2 1 1 | 10 23 | 1255 | -0.006341 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | -0.008859 |
|
||
| 7 1 2 5 | 2 3 1 1 | 5 27 | 1294 | 0.006310 |
|
||
| 7 1 2 5 | 3 3 1 1 | 6 27 | 1295 | -0.006096 |
|
||
| 6 1 3 5 | 2 3 1 1 | 8 27 | 1297 | 0.006056 |
|
||
| 6 1 3 5 | 3 3 1 1 | 9 27 | 1298 | -0.005805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9992
|
||
|
||
Printed all single excitations greater than 0.198204
|
||
|
||
Printed all double excitations greater than 0.005348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.6938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5583 %
|
||
|
||
Double Excitation Contribution : 6.4417 %
|
||
|
||
||T1||/||T2|| : 3.8110
|
||
|
||
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 | 3 | | 0.965396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.196546 |
|
||
| 6 1 3 5 | 1 4 1 2 | 7 33 | 1362 | 0.060913 |
|
||
| 4 1 5 5 | 1 4 1 2 | 10 33 | 1365 | 0.060913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.193451
|
||
|
||
Printed all double excitations greater than 0.050761
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0868819953 29.5755635639
|
||
2 1.1156420525 30.3581645304
|
||
3 1.7766325776 48.3446316686
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.533806693323200
|
||
@@ 4 2 -107.505046636115352
|
||
@@ 4 3 -106.844056110994700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1087 % / 0.3920 %
|
||
|
||
||T1||/||T2|| : 14.0963
|
||
|
||
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 | 6 | | 0.705281 |
|
||
| 3 2 | 1 1 | 4 | | 0.705281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004132 |
|
||
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | -0.003086 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004032 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004132 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.003086 |
|
||
| 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | -0.003560 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.003173 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003560 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004032 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.003173 |
|
||
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.004492 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007053 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005220 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.009034 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.004556 |
|
||
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.003523 |
|
||
| 1 2 3 1 | 1 2 1 3 | 8 6 | (-) 98 | -0.002890 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.005613 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.008989 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.004219 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.009562 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.003106 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005220 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.009034 |
|
||
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.003523 |
|
||
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.004492 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.004556 |
|
||
| 3 1 1 2 | 2 3 3 1 | 6 9 | (-) 150 | 0.002890 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007053 |
|
||
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 169 | -0.003458 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | -0.004265 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.006200 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004265 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | -0.008513 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.006200 |
|
||
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005538 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.007211 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.010414 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.005613 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.008989 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.009562 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.004219 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.003106 |
|
||
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.005538 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.007211 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.010414 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (+) 424 | -0.003108 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.003480 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004024 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.005065 |
|
||
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.003458 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.012155 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.003124 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.010660 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.005882 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.009224 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.003936 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.004834 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.007084 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.007842 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.003538 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.003688 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | -0.003014 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.007599 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005681 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004024 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.005065 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.003458 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.007084 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.007842 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.003014 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.007599 |
|
||
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005681 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (+) 486 | -0.003108 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.003480 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.010660 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.012155 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003124 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.005882 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.009224 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.003936 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.004834 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.003538 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003688 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.003618 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.003374 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.008641 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.003075 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.003618 |
|
||
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.003425 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.002960 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.002971 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.003374 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.008641 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.003075 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.002960 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.002971 |
|
||
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.003425 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.003907 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003907 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | 0.003203 |
|
||
| 8 5 1 1 | 1 2 2 3 | 2 14 | (-) 1148 | -0.003471 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.009405 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.005737 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | -0.004394 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.003427 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.008036 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.011821 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.007008 |
|
||
| 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | 0.003167 |
|
||
| 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | -0.003058 |
|
||
| 6 5 3 1 | 1 2 1 3 | 7 14 | (-) 1153 | -0.003152 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.003511 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.003427 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.003511 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.003203 |
|
||
| 7 7 2 3 | 2 2 1 1 | 5 23 | (-) 1250 | -0.003471 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.008036 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.011821 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.007008 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.009405 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.005737 |
|
||
| 4 7 5 3 | 1 2 1 1 | 10 23 | (-) 1255 | -0.003152 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.004394 |
|
||
| 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.003167 |
|
||
| 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | -0.003058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.199499
|
||
|
||
|
||
Printed all double excitations greater than 0.002831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1110 % / 0.4506 %
|
||
|
||
||T1||/||T2|| : 13.3065
|
||
|
||
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 | 6 | | 0.705118 |
|
||
| 3 2 | 1 1 | 4 | | -0.705118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009696 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | -0.004156 |
|
||
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.004398 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004049 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004156 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.006185 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.004398 |
|
||
| 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | 0.003589 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.003209 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003589 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004049 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.003209 |
|
||
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.004577 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.007108 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | -0.004054 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.007108 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.004643 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.005675 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.009093 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.004266 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.009785 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.003133 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.004054 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.007108 |
|
||
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.004577 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.004643 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007108 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 133 | 0.004072 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.004757 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.005035 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004299 |
|
||
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.005035 |
|
||
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.004250 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004299 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004299 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004299 |
|
||
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 188 | 0.003657 |
|
||
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005647 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.007334 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.010612 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.005675 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.009093 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.009785 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.004266 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.003133 |
|
||
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.005647 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.007334 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.010612 |
|
||
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.005102 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (+) 424 | 0.003135 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.003507 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | -0.004054 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.005102 |
|
||
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | 0.003477 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.014602 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.003151 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.011572 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.005979 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.009375 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.003979 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.004886 |
|
||
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.005102 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.007191 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.007957 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.003570 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.003717 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | 0.003061 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.007721 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005736 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004054 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.005102 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.003477 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.007191 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.007957 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.003061 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.007721 |
|
||
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005736 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (+) 486 | -0.003135 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.003507 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.011572 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.014602 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003151 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.005979 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.009375 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.003979 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.004886 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.003570 |
|
||
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.003717 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003717 |
|
||
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.003717 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.003678 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.003418 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.008829 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.003124 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.003678 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.003009 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.003418 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.008829 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.003124 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.003009 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.003941 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003941 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.003278 |
|
||
| 8 5 1 1 | 1 2 2 3 | 2 14 | (-) 1148 | 0.003504 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.009550 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005804 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004456 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.003486 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.009170 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.005288 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.013438 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.008377 |
|
||
| 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | -0.003637 |
|
||
| 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | 0.003604 |
|
||
| 6 5 3 1 | 1 2 1 3 | 7 14 | (-) 1153 | 0.003190 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.003577 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.005288 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.003486 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.003577 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.003278 |
|
||
| 7 7 2 3 | 2 2 1 1 | 5 23 | (-) 1250 | -0.003504 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.009170 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.013438 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.008377 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.009550 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.005804 |
|
||
| 4 7 5 3 | 1 2 1 1 | 10 23 | (-) 1255 | -0.003190 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.004456 |
|
||
| 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.003637 |
|
||
| 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | -0.003604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.199438
|
||
|
||
|
||
Printed all double excitations greater than 0.002998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.3446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2153 % / 0.5810 %
|
||
|
||
||T1||/||T2|| : 11.1618
|
||
|
||
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 | 3 | | -0.992202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 2 1 | 16 7 | (+) 124 | 0.021382 |
|
||
| 1 6 3 5 | 5 1 1 2 | 12 16 | (+) 282 | 0.021382 |
|
||
| 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | 0.030145 |
|
||
| 6 1 3 5 | 2 5 1 2 | 8 34 | (-) 1374 | -0.019388 |
|
||
| 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | 0.030145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199202
|
||
|
||
|
||
Printed all double excitations greater than 0.017847
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7107483594 19.3404466850
|
||
2 0.8528328855 23.2067633140
|
||
3 0.8957521482 24.3746558606
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.909940329154608
|
||
@@ 5 2 -107.767855803090185
|
||
@@ 5 3 -107.724936540415271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1972 %
|
||
|
||
Double Excitation Contribution : 1.8028 %
|
||
|
||
||T1||/||T2|| : 7.3804
|
||
|
||
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 | 19 | | 0.693550 |
|
||
| 7 3 | 1 1 | 22 | | -0.693550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.036458 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.036458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.198189
|
||
|
||
Printed all double excitations greater than 0.026853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4307 %
|
||
|
||
Double Excitation Contribution : 2.5693 %
|
||
|
||
||T1||/||T2|| : 6.1580
|
||
|
||
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 | 31 | | -0.201688 |
|
||
| 5 1 | 1 3 | 13 | | 0.630762 |
|
||
| 6 2 | 1 1 | 19 | | -0.512561 |
|
||
| 7 3 | 1 1 | 22 | | -0.512561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.039459 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.032214 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.032214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.197414
|
||
|
||
Printed all double excitations greater than 0.032058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9904 %
|
||
|
||
Double Excitation Contribution : 3.0096 %
|
||
|
||
||T1||/||T2|| : 5.6769
|
||
|
||
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 | 30 | | 0.252065 |
|
||
| 5 1 | 1 3 | 13 | | 0.704651 |
|
||
| 6 2 | 1 1 | 19 | | 0.427367 |
|
||
| 7 3 | 1 1 | 22 | | 0.427367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.039977 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.047637 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.060959 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.060959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.196967
|
||
|
||
Printed all double excitations greater than 0.034696
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6194071734 16.8549265768
|
||
2 0.6619016174 18.0112592204
|
||
3 0.8138364611 22.1456166274
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.001281515218778
|
||
@@ 5 2 -107.958787071177397
|
||
@@ 5 3 -107.806852227470387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1224 % / 0.2723 %
|
||
|
||
||T1||/||T2|| : 15.8861
|
||
|
||
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 | 19 | | 0.686481 |
|
||
| 7 3 | 1 1 | 22 | | 0.686481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003126 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003126 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.002602 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003091 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.002602 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003091 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004513 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004334 |
|
||
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.002955 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005157 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007818 |
|
||
| 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | -0.002773 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.002709 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.002958 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012044 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009970 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002824 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004350 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003725 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006567 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003943 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003553 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004245 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004080 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006281 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.002982 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003678 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.002907 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003458 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004513 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004334 |
|
||
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.002955 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005157 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.007818 |
|
||
| 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.002773 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003553 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004245 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004080 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006281 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.007947 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.002907 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.002931 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002709 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.002958 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006093 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009970 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004348 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003458 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.002982 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003678 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007913 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002824 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012044 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004350 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003725 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006567 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003943 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.003233 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004496 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003233 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004496 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002515 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009191 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.002549 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009191 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005108 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003491 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.002742 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003220 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002991 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004545 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003898 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003383 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003797 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005582 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005582 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003572 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003111 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003556 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003735 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004899 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.002559 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.006475 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.004706 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.002886 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003929 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002526 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007601 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007601 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003449 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002526 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007384 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003788 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009191 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002515 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009191 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002549 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005108 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003491 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.002742 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003220 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002991 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005582 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004545 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003898 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003383 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003797 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005582 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002526 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003572 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003556 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006475 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.004706 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.002559 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003929 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003735 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004899 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007601 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.002886 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003111 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002526 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007384 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007601 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003449 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003788 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004334 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004334 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.006093 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.007947 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004348 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007913 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.002931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.199605
|
||
|
||
|
||
Printed all double excitations greater than 0.002513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5817 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1089 % / 0.3094 %
|
||
|
||
||T1||/||T2|| : 15.4290
|
||
|
||
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 | 19 | | -0.692709 |
|
||
| 7 3 | 1 1 | 22 | | 0.692709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.002606 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.003179 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.002606 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003179 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004628 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004583 |
|
||
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | 0.002925 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.005726 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.008271 |
|
||
| 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | 0.002771 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002750 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003102 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012384 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.007838 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.009533 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.006427 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.004118 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005763 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004440 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003846 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004269 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004371 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006153 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003402 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003757 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.009330 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004955 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003355 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004628 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004583 |
|
||
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.002925 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005726 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008271 |
|
||
| 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.002771 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003846 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004269 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004371 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006153 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003626 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.009330 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003355 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002750 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003102 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.009156 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.007838 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003855 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004955 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003402 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003757 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003936 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.009533 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012384 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.006427 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004118 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005763 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004440 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.002904 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004401 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.002904 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004401 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.002701 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009274 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.002620 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.006043 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005287 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003616 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.002879 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003375 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.003044 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004648 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.003981 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003518 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.003830 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.005519 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.003607 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.003071 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003542 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.003396 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.004499 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003881 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.005182 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.002788 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.006284 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.005847 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003674 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.002831 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003672 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003441 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.007299 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003439 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002589 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003605 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003710 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.006043 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002701 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009274 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002620 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005287 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003616 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.002879 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003375 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003044 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004648 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003981 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003518 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003830 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005519 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.002589 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.003396 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003607 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (+) 1619 | -0.002676 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003542 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.004499 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003605 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006284 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.005847 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.002788 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003672 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003881 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005182 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003674 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.002831 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003071 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003441 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007299 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003439 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003710 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004409 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.005030 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.002775 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.003008 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003321 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004351 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004409 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.005030 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.002775 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.003008 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009156 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003626 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003855 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003936 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003321 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.199581
|
||
|
||
|
||
Printed all double excitations greater than 0.002587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1833 % / 0.4547 %
|
||
|
||
||T1||/||T2|| : 12.4791
|
||
|
||
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 | 30 | | 0.362390 |
|
||
| 5 1 | 1 3 | 13 | | 0.898483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.016125 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.024285 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.024285 |
|
||
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | 0.017353 |
|
||
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | 0.017353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.199361
|
||
|
||
|
||
Printed all double excitations greater than 0.015976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5627323499 15.3127261800
|
||
2 0.9774425212 26.5975639886
|
||
3 1.0722731539 29.1780367676
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.057956338699199
|
||
@@ 6 2 -107.643246167341147
|
||
@@ 6 3 -107.548415534727042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9218 %
|
||
|
||
Double Excitation Contribution : 3.0782 %
|
||
|
||
||T1||/||T2|| : 5.6113
|
||
|
||
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 | 7 | | 0.973731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.036962 |
|
||
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.038742 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.088207 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.067579 |
|
||
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.036865 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.042182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196898
|
||
|
||
Printed all double excitations greater than 0.035089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0257 %
|
||
|
||
Double Excitation Contribution : 2.9743 %
|
||
|
||
||T1||/||T2|| : 5.7115
|
||
|
||
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 | 19 | | 0.981280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.035768 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.067395 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.067814 |
|
||
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.036366 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.054712 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.038215 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.035828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.197003
|
||
|
||
Printed all double excitations greater than 0.034492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0323 %
|
||
|
||
Double Excitation Contribution : 2.9677 %
|
||
|
||
||T1||/||T2|| : 5.7180
|
||
|
||
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 | 10 | | 0.982080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 1 4 1 1 | 25 10 | 331 | -0.035372 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.057090 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.055230 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.050026 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.066532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.197010
|
||
|
||
Printed all double excitations greater than 0.034454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4984046252 13.5622797486
|
||
2 0.9605765750 26.1386182447
|
||
3 1.0573582957 28.7721828319
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.122284063370145
|
||
@@ 6 2 -107.660112113606317
|
||
@@ 6 3 -107.563330392879195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2075 % / 0.5344 %
|
||
|
||
||T1||/||T2|| : 11.5664
|
||
|
||
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 | 7 | | 0.982160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.021912 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.032390 |
|
||
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.017922 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020115 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.021876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199257
|
||
|
||
|
||
Printed all double excitations greater than 0.017227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2313 % / 0.5991 %
|
||
|
||
||T1||/||T2|| : 10.9279
|
||
|
||
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 | 19 | | 0.978927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.025052 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.031969 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.022430 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.032309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.199168
|
||
|
||
|
||
Printed all double excitations greater than 0.018226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2427 % / 0.6616 %
|
||
|
||
||T1||/||T2|| : 10.4679
|
||
|
||
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 | 10 | | 0.982289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.028214 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.029172 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.024693 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.023482 |
|
||
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | 0.023775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199094
|
||
|
||
|
||
Printed all double excitations greater than 0.019019
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5627323499 15.3127261800
|
||
2 0.9774425212 26.5975639886
|
||
3 1.0722731539 29.1780367676
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.057956338699185
|
||
@@ 7 2 -107.643246167341161
|
||
@@ 7 3 -107.548415534727042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9218 %
|
||
|
||
Double Excitation Contribution : 3.0782 %
|
||
|
||
||T1||/||T2|| : 5.6113
|
||
|
||
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 | 7 | | 0.973731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.036962 |
|
||
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.036865 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.088207 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.067579 |
|
||
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.038742 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.042182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196898
|
||
|
||
Printed all double excitations greater than 0.035089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0257 %
|
||
|
||
Double Excitation Contribution : 2.9743 %
|
||
|
||
||T1||/||T2|| : 5.7115
|
||
|
||
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 | 19 | | 0.981280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.036366 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.067395 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.067814 |
|
||
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.035768 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.054712 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.038215 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.035828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.197003
|
||
|
||
Printed all double excitations greater than 0.034492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0323 %
|
||
|
||
Double Excitation Contribution : 2.9677 %
|
||
|
||
||T1||/||T2|| : 5.7180
|
||
|
||
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 | 11 | | 0.982080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 5 2 1 | 12 12 | 386 | -0.035372 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.057090 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.050026 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.055230 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.066532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.197010
|
||
|
||
Printed all double excitations greater than 0.034454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4984046252 13.5622797486
|
||
2 0.9605765750 26.1386182447
|
||
3 1.0573582957 28.7721828319
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.122284063370145
|
||
@@ 7 2 -107.660112113606317
|
||
@@ 7 3 -107.563330392879180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2075 % / 0.5344 %
|
||
|
||
||T1||/||T2|| : 11.5664
|
||
|
||
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 | 7 | | 0.982160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.017922 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.021912 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.021876 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.032390 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199257
|
||
|
||
|
||
Printed all double excitations greater than 0.017227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2313 % / 0.5991 %
|
||
|
||
||T1||/||T2|| : 10.9279
|
||
|
||
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 | 19 | | 0.978927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.025052 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.031969 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.022430 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.032309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.199168
|
||
|
||
|
||
Printed all double excitations greater than 0.018226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2427 % / 0.6616 %
|
||
|
||
||T1||/||T2|| : 10.4679
|
||
|
||
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 | 11 | | 0.982289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.028214 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | -0.023775 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.024693 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.029172 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.023482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199094
|
||
|
||
|
||
Printed all double excitations greater than 0.019019
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6994963559 19.0342640943
|
||
2 0.7107488389 19.3404597311
|
||
3 1.4631333263 39.8138830917
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.921192332664958
|
||
@@ 8 2 -107.909939849717176
|
||
@@ 8 3 -107.157555362306397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5397 %
|
||
|
||
Double Excitation Contribution : 1.4603 %
|
||
|
||
||T1||/||T2|| : 8.2146
|
||
|
||
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 | 7 | | -0.692741 |
|
||
| 7 2 | 1 1 | 4 | | 0.692741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.005126 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006301 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.005125 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006301 |
|
||
| 1 3 5 2 | 5 1 1 1 | 29 4 | 131 | -0.004972 |
|
||
| 1 3 5 2 | 2 1 2 1 | 31 4 | 133 | 0.004972 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.010118 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006083 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011193 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.015840 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.008761 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.007696 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008503 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.006305 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.009819 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008503 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.010118 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006083 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.015839 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011194 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.008761 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.006306 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.009819 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.007696 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.005726 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008758 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.005725 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008758 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.019246 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.019246 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011033 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007507 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006255 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011909 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.005397 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009460 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008128 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007291 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.007907 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011909 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.006690 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.008827 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.008827 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005118 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.006690 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.015526 |
|
||
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.004862 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | 502 | -0.005013 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.015526 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.004862 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005118 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007684 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.019246 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.019246 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011032 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007507 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006255 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.005397 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009460 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008128 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007291 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.007907 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011909 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011909 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005118 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.006690 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.006690 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | 880 | 0.005012 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.015526 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.004862 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.008827 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.008827 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005118 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.015526 |
|
||
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.004862 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007684 |
|
||
| 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | -0.004893 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.010118 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.018873 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006358 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.008761 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008850 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.017237 |
|
||
| 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | -0.005426 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.012500 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006083 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | 0.006282 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.013498 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.013615 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011888 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008959 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | 1125 | -0.005077 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.023375 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.011004 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.008353 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.015005 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006083 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | -0.006282 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | 1218 | 0.005077 |
|
||
| 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | 0.004894 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.018873 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006359 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.023375 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.010118 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.011005 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.017236 |
|
||
| 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | 0.005425 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.013497 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.015005 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011888 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008959 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.008354 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.008761 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.013614 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008849 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.012501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.198534
|
||
|
||
Printed all double excitations greater than 0.004834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1972 %
|
||
|
||
Double Excitation Contribution : 1.8028 %
|
||
|
||
||T1||/||T2|| : 7.3804
|
||
|
||
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 | 7 | | 0.693549 |
|
||
| 7 2 | 1 1 | 4 | | 0.693550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.036461 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.036459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.198189
|
||
|
||
Printed all double excitations greater than 0.026853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4392 %
|
||
|
||
Double Excitation Contribution : 3.5608 %
|
||
|
||
||T1||/||T2|| : 5.2042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 8 | | -0.686085 |
|
||
| 7 2 | 2 1 | 5 | | 0.686035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.038461 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.038458 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.040707 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.037808 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.042789 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.040706 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.042787 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.037818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.196407
|
||
|
||
Printed all double excitations greater than 0.037740
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6619021637 18.0112740848
|
||
2 0.6975436324 18.9811277839
|
||
3 1.4375927712 39.1188892339
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.958786524921038
|
||
@@ 8 2 -107.923145056202628
|
||
@@ 8 3 -107.183095917405467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5817 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1089 % / 0.3094 %
|
||
|
||
||T1||/||T2|| : 15.4294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.692703 |
|
||
| 7 2 | 1 1 | 4 | | 0.692715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.002606 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003179 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.002606 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003179 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004584 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005240 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006482 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003968 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.003582 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004744 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003967 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004584 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.009155 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003936 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006482 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005239 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003627 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.003581 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003855 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004745 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.002904 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004402 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.002904 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004401 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009275 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.002701 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006043 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.002620 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005288 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.003617 |
|
||
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.002879 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003374 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003044 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005519 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004648 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003981 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003518 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.003830 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003607 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003071 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003542 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004499 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.002589 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003605 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003397 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003881 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005182 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003321 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.002789 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.006283 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.005847 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003675 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.002831 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003673 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.007299 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003439 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003441 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003710 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.002701 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006044 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.002620 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009275 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005287 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.003617 |
|
||
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.002879 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003375 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003044 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004648 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003981 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003518 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.003830 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005519 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003397 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003607 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (+) 873 | 0.002676 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003441 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.006282 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.005846 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.002789 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003673 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.007299 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003675 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.002831 |
|
||
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003071 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003542 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004499 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003881 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005182 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.002589 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003605 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003321 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003439 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003710 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004410 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.005030 |
|
||
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.002925 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.008979 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003139 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004351 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003846 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004269 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.005725 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.008269 |
|
||
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.002770 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004372 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.006154 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002774 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.003008 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.002750 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003102 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.006426 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005393 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005763 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004440 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004628 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.011239 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004206 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004118 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.007341 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002775 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.003008 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.002750 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003102 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004628 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.009155 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.008979 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003936 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003138 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.011239 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004409 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.005030 |
|
||
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.002925 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004206 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.005725 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.008269 |
|
||
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.002770 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.006425 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003627 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.007342 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003855 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005763 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004440 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004118 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004351 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005393 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003846 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004270 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004372 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.006154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.199581
|
||
|
||
|
||
Printed all double excitations greater than 0.002587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4352 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1353 % / 0.4295 %
|
||
|
||
||T1||/||T2|| : 13.2685
|
||
|
||
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 | 7 | | -0.695705 |
|
||
| 7 2 | 1 1 | 4 | | 0.695706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.017979 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.017979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.015031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1906 % / 0.8139 %
|
||
|
||
||T1||/||T2|| : 9.9273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 8 | | 0.691073 |
|
||
| 7 2 | 2 1 | 5 | | 0.691082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.020621 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.020618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198993
|
||
|
||
|
||
Printed all double excitations greater than 0.020045
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.6206886885814242
|
||
Iter. 1: Coupled cluster CCSD energy : -108.6292295760071624
|
||
Iter. 2: Coupled cluster CCSD energy : -108.6334640910590394
|
||
Iter. 3: Coupled cluster CCSD energy : -108.6333929997501855
|
||
Iter. 4: Coupled cluster CCSD energy : -108.6334538574159581
|
||
Iter. 5: Coupled cluster CCSD energy : -108.6334579481686262
|
||
Iter. 6: Coupled cluster CCSD energy : -108.6334582227166834
|
||
Iter. 7: Coupled cluster CCSD energy : -108.6334584473889606
|
||
Iter. 8: Coupled cluster CCSD energy : -108.6334584347811472
|
||
Iter. 9: Coupled cluster CCSD energy : -108.6334584321938621
|
||
|
||
CCSD energy converged to within 0.10D-07 is -108.633458432194
|
||
Final 2-norm of the CC vector function: 1.15071079D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.3737804655
|
||
|
||
Total RSTAR energy: -108.6206886886
|
||
|
||
Total CCSD energy: -108.6334584322
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
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 0.9165840241 24.9415200395
|
||
2 0.9778384010 26.6083364251
|
||
3 1.0936681641 29.7602246123
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.716874408130323
|
||
@@ 1 2 -107.655620031184398
|
||
@@ 1 3 -107.539790268063911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3527 %
|
||
|
||
Double Excitation Contribution : 4.6473 %
|
||
|
||
||T1||/||T2|| : 4.5297
|
||
|
||
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 | 11 | | 0.346476 |
|
||
| 5 5 | 1 2 | 26 | | 0.875776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.052229 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.050849 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.051236 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.064605 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.064605 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.047274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.195297
|
||
|
||
Printed all double excitations greater than 0.043115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6065 %
|
||
|
||
Double Excitation Contribution : 5.3935 %
|
||
|
||
||T1||/||T2|| : 4.1882
|
||
|
||
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 | 11 | | 0.884904 |
|
||
| 5 5 | 1 2 | 26 | | -0.371251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.059147 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.058967 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.058967 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.085829 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.085829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.194532
|
||
|
||
Printed all double excitations greater than 0.046448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2857 %
|
||
|
||
Double Excitation Contribution : 5.7143 %
|
||
|
||
||T1||/||T2|| : 4.0620
|
||
|
||
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 | 12 | | 0.917821 |
|
||
| 2 2 | 1 1 | 16 | | -0.218955 |
|
||
| 3 3 | 1 1 | 18 | | -0.218955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | -0.058851 |
|
||
| 6 1 5 2 | 1 2 2 1 | 16 8 | 624 | 0.050296 |
|
||
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | -0.058851 |
|
||
| 7 1 5 3 | 1 2 2 1 | 16 9 | 796 | 0.050296 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.078238 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.078238 |
|
||
| 6 6 1 1 | 2 1 3 3 | 8 7 | 1513 | -0.049542 |
|
||
| 7 7 1 1 | 2 1 3 3 | 8 7 | 1723 | -0.049542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.194202
|
||
|
||
Printed all double excitations greater than 0.047809
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
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 0.8252044079 22.4549541939
|
||
2 0.9577657532 26.0621318931
|
||
3 1.0137992461 27.5868807963
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.808254024338098
|
||
@@ 1 2 -107.675692679007753
|
||
@@ 1 3 -107.619659186133305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2796 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1280 % / 0.5924 %
|
||
|
||
||T1||/||T2|| : 11.7392
|
||
|
||
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 | 11 | | 0.497800 |
|
||
| 1 1 | 2 3 | 12 | | -0.236805 |
|
||
| 5 5 | 1 2 | 26 | | 0.821931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.021500 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.021500 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.020052 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.020052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.199278
|
||
|
||
|
||
Printed all double excitations greater than 0.016975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3159 % / 1.1321 %
|
||
|
||
||T1||/||T2|| : 8.2497
|
||
|
||
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 | 11 | | 0.828745 |
|
||
| 1 1 | 2 3 | 12 | | 0.347560 |
|
||
| 5 5 | 1 2 | 26 | | -0.375339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.028191 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.026128 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.026128 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039257 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4204 % / 1.0928 %
|
||
|
||
||T1||/||T2|| : 8.0677
|
||
|
||
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 | 11 | | -0.223648 |
|
||
| 1 1 | 2 3 | 12 | | 0.710897 |
|
||
| 2 2 | 1 1 | 16 | | 0.376760 |
|
||
| 3 3 | 1 1 | 18 | | 0.376760 |
|
||
| 5 5 | 1 2 | 26 | | 0.371439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.028427 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.028427 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.033239 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.033239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.198481
|
||
|
||
|
||
Printed all double excitations greater than 0.024602
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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 0.6283630162 17.0986274558
|
||
2 0.9455855851 25.7306926599
|
||
3 1.1337211106 30.8501207288
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.005095416042550
|
||
@@ 2 2 -107.687872847081564
|
||
@@ 2 3 -107.499737321546519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1648 %
|
||
|
||
Double Excitation Contribution : 5.8352 %
|
||
|
||
||T1||/||T2|| : 4.0171
|
||
|
||
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 | 16 | | 0.961053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.141685 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.049703 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.090684 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.051328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194077
|
||
|
||
Printed all double excitations greater than 0.048312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4768 %
|
||
|
||
Double Excitation Contribution : 4.5232 %
|
||
|
||
||T1||/||T2|| : 4.5944
|
||
|
||
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 | 5 | | 0.972439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.067253 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.045607 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.072988 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.076864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.195424
|
||
|
||
Printed all double excitations greater than 0.042536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2176 %
|
||
|
||
Double Excitation Contribution : 3.7824 %
|
||
|
||
||T1||/||T2|| : 5.0436
|
||
|
||
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 | 7 | | 0.975271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.062525 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.046215 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.062076 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.058178 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.051261 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.051633 |
|
||
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.044978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196181
|
||
|
||
Printed all double excitations greater than 0.038897
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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 0.5258210854 14.3083195799
|
||
2 0.9179794623 24.9794918442
|
||
3 1.1079365196 30.1484863159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.107637346815920
|
||
@@ 2 2 -107.715478969943049
|
||
@@ 2 3 -107.525521912562397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1747 % / 0.8635 %
|
||
|
||
||T1||/||T2|| : 9.7634
|
||
|
||
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 | 16 | | 0.981151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.025662 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.024751 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.045416 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.021671 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024982 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.020459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198959
|
||
|
||
|
||
Printed all double excitations greater than 0.020378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7961 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2226 % / 0.9813 %
|
||
|
||
||T1||/||T2|| : 9.0589
|
||
|
||
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 | 5 | | 0.983584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.022776 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.022404 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.037765 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.037552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0843 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1466 % / 0.7691 %
|
||
|
||
||T1||/||T2|| : 10.4024
|
||
|
||
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 | 7 | | 0.976690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.022906 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.023846 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.019996 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.030420 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.026380 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.024912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.199082
|
||
|
||
|
||
Printed all double excitations greater than 0.019138
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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 0.6283630162 17.0986274558
|
||
2 0.9455855851 25.7306926599
|
||
3 1.1337211106 30.8501207288
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.005095416042550
|
||
@@ 3 2 -107.687872847081564
|
||
@@ 3 3 -107.499737321546519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1648 %
|
||
|
||
Double Excitation Contribution : 5.8352 %
|
||
|
||
||T1||/||T2|| : 4.0171
|
||
|
||
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 | 16 | | 0.961053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.090684 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.141685 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.049703 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.051328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194077
|
||
|
||
Printed all double excitations greater than 0.048312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4768 %
|
||
|
||
Double Excitation Contribution : 4.5232 %
|
||
|
||
||T1||/||T2|| : 4.5944
|
||
|
||
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 | 5 | | 0.972439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.067253 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.045607 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.076864 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.072988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.195424
|
||
|
||
Printed all double excitations greater than 0.042536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2176 %
|
||
|
||
Double Excitation Contribution : 3.7824 %
|
||
|
||
||T1||/||T2|| : 5.0436
|
||
|
||
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 | 8 | | 0.975271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.062525 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.062076 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.058178 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.046215 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.051261 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.051633 |
|
||
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.044978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196181
|
||
|
||
Printed all double excitations greater than 0.038897
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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 0.5258210854 14.3083195799
|
||
2 0.9179794623 24.9794918442
|
||
3 1.1079365196 30.1484863159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.107637346815920
|
||
@@ 3 2 -107.715478969943049
|
||
@@ 3 3 -107.525521912562397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1747 % / 0.8635 %
|
||
|
||
||T1||/||T2|| : 9.7634
|
||
|
||
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 | 16 | | 0.981151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.045416 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.021671 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.025662 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024982 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.024751 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.020459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198959
|
||
|
||
|
||
Printed all double excitations greater than 0.020378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7961 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2226 % / 0.9813 %
|
||
|
||
||T1||/||T2|| : 9.0589
|
||
|
||
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 | 5 | | 0.983584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.022776 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.022404 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.037552 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.037765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0843 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1466 % / 0.7691 %
|
||
|
||
||T1||/||T2|| : 10.4024
|
||
|
||
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 | 8 | | 0.976690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.022906 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.019996 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.030420 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.023846 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.026380 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.024912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.199082
|
||
|
||
|
||
Printed all double excitations greater than 0.019138
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0986606609 29.8960773597
|
||
2 1.1016844385 29.9783585351
|
||
3 1.1149318744 30.3388396025
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.534797771308021
|
||
@@ 4 2 -107.531773993657993
|
||
@@ 4 3 -107.518526557782607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4234 %
|
||
|
||
Double Excitation Contribution : 3.5766 %
|
||
|
||
||T1||/||T2|| : 5.1923
|
||
|
||
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 | 6 | | 0.694326 |
|
||
| 3 2 | 1 1 | 4 | | 0.694326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 3 3 | 39 | -0.018634 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008715 |
|
||
| 3 2 1 1 | 1 1 3 2 | 5 3 | 41 | 0.008906 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.009128 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | -0.008715 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | 75 | 0.008906 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.010575 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | 0.009128 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | 0.010575 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.019483 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.015626 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.013767 |
|
||
| 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.008884 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.022106 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.011822 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.031760 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.011437 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | 0.015626 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | -0.013767 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | 0.019483 |
|
||
| 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | 0.008884 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 133 | -0.009948 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | 151 | -0.011512 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.012888 |
|
||
| 1 1 3 2 | 1 2 1 1 | 8 8 | 134 | -0.011512 |
|
||
| 1 1 3 2 | 1 3 1 1 | 8 9 | 152 | -0.011194 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | 0.008088 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | -0.012888 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.008088 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | -0.033273 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | 0.022106 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.031760 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | -0.011822 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | -0.011437 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.033273 |
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.011646 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | -0.009604 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.012489 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.036914 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | 434 | -0.007842 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.035061 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.026024 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.011129 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.019245 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.009248 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.010265 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.020859 |
|
||
| 2 1 3 1 | 2 2 1 3 | 7 12 | 430 | -0.007877 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | 0.012489 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.019245 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | -0.020859 |
|
||
| 2 3 3 3 | 1 2 1 1 | 6 19 | 492 | 0.007877 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | -0.009604 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.035061 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.036914 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | 498 | -0.007842 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.026024 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | -0.011129 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | -0.009248 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | 0.010265 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.014116 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.014267 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.013767 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | 0.010396 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.031930 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | -0.012355 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | 0.014267 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | -0.013767 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | 0.012477 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | 862 | -0.007663 |
|
||
| 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | 0.008841 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.010396 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.031930 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.012355 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.012477 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | 975 | -0.007663 |
|
||
| 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.008841 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.012624 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | 0.012624 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.016730 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.011895 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.026729 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.019739 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.008558 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.014348 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.009080 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.019620 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.036016 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.024217 |
|
||
| 7 5 2 1 | 2 6 1 3 | 5 18 | 1195 | -0.008865 |
|
||
| 7 5 2 1 | 3 6 1 3 | 6 18 | 1196 | 0.008301 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.013689 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | -0.019620 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | 0.014348 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | -0.009080 |
|
||
| 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | -0.016730 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | 0.013689 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | -0.011895 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.036016 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | 0.024217 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.026729 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | 0.019739 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | 0.008558 |
|
||
| 7 1 2 5 | 2 3 1 1 | 5 27 | 1294 | -0.008865 |
|
||
| 7 1 2 5 | 3 3 1 1 | 6 27 | 1295 | 0.008301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
Printed all single excitations greater than 0.196391
|
||
|
||
Printed all double excitations greater than 0.007565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4652 %
|
||
|
||
Double Excitation Contribution : 3.5348 %
|
||
|
||
||T1||/||T2|| : 5.2240
|
||
|
||
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 | 6 | | -0.694492 |
|
||
| 3 2 | 1 1 | 4 | | 0.694492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008634 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.009365 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | 0.008634 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.011148 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | -0.009365 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | -0.011148 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.020034 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.020034 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.013350 |
|
||
| 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.008905 |
|
||
| 1 2 3 1 | 5 1 1 3 | 12 5 | 84 | 0.008905 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.024545 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.012998 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.037155 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.012672 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | -0.020034 |
|
||
| 3 1 1 2 | 1 1 3 1 | 5 7 | 113 | -0.008905 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | 0.013350 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | -0.020034 |
|
||
| 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | -0.008905 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.014039 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | -0.014039 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | 0.014039 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.014039 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | 0.033837 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | -0.024545 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.037155 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | 0.012998 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | 0.012672 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.033837 |
|
||
| 4 1 1 1 | 1 1 2 2 | 2 6 | 371 | -0.012736 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | -0.008628 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.012736 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.032076 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | 434 | -0.007946 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.032076 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.026480 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.010917 |
|
||
| 3 1 2 1 | 1 1 1 2 | 4 6 | 373 | 0.012736 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.019831 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.009557 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.010506 |
|
||
| 2 1 3 1 | 1 4 1 2 | 6 9 | 402 | -0.008180 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.020765 |
|
||
| 2 1 3 1 | 2 2 1 3 | 7 12 | 430 | -0.008180 |
|
||
| 8 1 5 1 | 1 4 1 2 | 8 9 | 404 | 0.008180 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | -0.012736 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.019831 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | 0.020765 |
|
||
| 2 3 3 3 | 1 2 1 1 | 6 19 | 492 | -0.008180 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | 0.008628 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.032076 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.032076 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | 498 | 0.007946 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.026480 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | 0.010917 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | 0.009557 |
|
||
| 4 5 1 5 | 1 5 3 2 | 3 30 | 588 | -0.010506 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | -0.010506 |
|
||
| 3 5 2 5 | 2 5 1 2 | 5 30 | 590 | 0.010506 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.013771 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.013636 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | -0.012018 |
|
||
| 3 6 5 1 | 1 2 2 2 | 19 5 | 702 | 0.008128 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.036635 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | 0.014051 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | -0.013771 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | 0.013636 |
|
||
| 3 5 5 2 | 1 1 2 1 | 19 10 | 802 | -0.009011 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | -0.012292 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | 862 | 0.007746 |
|
||
| 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | -0.009011 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.012018 |
|
||
| 7 2 1 5 | 2 1 2 2 | 5 19 | 968 | -0.008128 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.036635 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.014051 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.012292 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | 975 | -0.007746 |
|
||
| 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.009011 |
|
||
| 5 2 3 5 | 6 1 1 2 | 16 19 | 979 | 0.009011 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.013537 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | -0.013537 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.014823 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.014929 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.026932 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.018702 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.009803 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.015880 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.010018 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.011158 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.030597 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.018702 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.013003 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | 0.011158 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | -0.015880 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | 0.010018 |
|
||
| 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | 0.014823 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | -0.013003 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | 0.014929 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.030597 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | -0.018702 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.026932 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | -0.018702 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | -0.009803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
Printed all single excitations greater than 0.196433
|
||
|
||
Printed all double excitations greater than 0.007520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5719 %
|
||
|
||
Double Excitation Contribution : 99.4281 %
|
||
|
||
||T1||/||T2|| : 0.0758
|
||
|
||
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 | 6 | | 0.019151 |
|
||
| 3 2 | 1 1 | 4 | | 0.019151 |
|
||
| 4 1 | 1 3 | 3 | | -0.059603 |
|
||
| 8 5 | 1 2 | 9 | | 0.037798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.603188 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.755646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.015125
|
||
|
||
Printed all double excitations greater than 0.199427
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0759445541 29.2779406494
|
||
2 1.0864595495 29.5640682312
|
||
3 1.1025141507 30.0009361507
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.557513878123956
|
||
@@ 4 2 -107.546998882650698
|
||
@@ 4 3 -107.530944281526956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1289 % / 0.7813 %
|
||
|
||
||T1||/||T2|| : 10.4336
|
||
|
||
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 | 6 | | 0.703828 |
|
||
| 3 2 | 1 1 | 4 | | 0.703828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004290 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004703 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004290 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005327 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004703 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005327 |
|
||
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006254 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007653 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005250 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010268 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.005626 |
|
||
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004633 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006032 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011396 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.006298 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.016687 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.005916 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005250 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010268 |
|
||
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004633 |
|
||
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006254 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.005626 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007653 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | -0.003963 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.006888 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.003963 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | -0.008068 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.006888 |
|
||
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.007942 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.009346 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.017110 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006032 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011396 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.016687 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006298 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.005916 |
|
||
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.007942 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.009346 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.017110 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.004634 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006517 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.014393 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004567 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.013241 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.007357 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.013528 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.003953 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.005819 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.008434 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.010146 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004769 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005228 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | -0.003896 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.010814 |
|
||
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004093 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005467 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006517 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.008434 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.010146 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.003896 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.010814 |
|
||
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004093 |
|
||
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005467 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.004634 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.013241 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.014393 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004567 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.007357 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.013528 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.003953 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005819 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004769 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005228 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.007668 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.006863 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005834 |
|
||
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.003927 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.017380 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.006693 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.007668 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.006863 |
|
||
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004569 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004497 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004299 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005834 |
|
||
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.003927 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.017380 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.006693 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004497 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004299 |
|
||
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004569 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006499 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006499 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | 0.008232 |
|
||
| 8 5 1 1 | 1 2 2 3 | 2 14 | (-) 1148 | -0.003850 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.010675 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.006331 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | -0.004824 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.008821 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.005433 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.008299 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | 0.005760 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.016384 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.009419 |
|
||
| 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | 0.003965 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007172 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.005760 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.008821 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005433 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007172 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.008232 |
|
||
| 7 7 2 3 | 2 2 1 1 | 5 23 | (-) 1250 | -0.003850 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.008299 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.016384 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.009419 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010675 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006331 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.004824 |
|
||
| 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.003965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.003816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5488 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6648 % / 98.7864 %
|
||
|
||
||T1||/||T2|| : 0.0743
|
||
|
||
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 | 6 | | -0.052373 |
|
||
| 3 2 | 1 1 | 4 | | 0.052373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.595878 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.755762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.014816
|
||
|
||
|
||
Printed all double excitations greater than 0.199450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1411 % / 0.9322 %
|
||
|
||
||T1||/||T2|| : 9.6006
|
||
|
||
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 | 6 | | 0.703298 |
|
||
| 3 2 | 1 1 | 4 | | -0.703298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009716 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | -0.004429 |
|
||
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.004917 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004835 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004429 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.006441 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.004917 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.005462 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004835 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005462 |
|
||
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.006613 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.007975 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.007975 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.005977 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.006935 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.012714 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.006454 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.017232 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.005844 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.007975 |
|
||
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006613 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.005977 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007975 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 133 | 0.005400 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.005019 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.006229 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004571 |
|
||
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.006229 |
|
||
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.005873 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004571 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004571 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004571 |
|
||
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.008469 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.011125 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.018129 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006935 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.012714 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.017232 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006454 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.005844 |
|
||
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.008469 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011125 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.018129 |
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.012921 |
|
||
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.006531 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.005103 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.006531 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.016745 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.004595 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.014622 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.007005 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.013512 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.005727 |
|
||
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.006531 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.008144 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.009983 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.004847 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.005313 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.010777 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005618 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006531 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.008144 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.009983 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.010777 |
|
||
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005618 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005103 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.014622 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.016745 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004595 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.007005 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.013512 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005727 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004847 |
|
||
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.005313 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005313 |
|
||
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.005313 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.013791 |
|
||
| 7 6 1 1 | 2 1 3 3 | 8 7 | (-) 731 | 0.004556 |
|
||
| 7 6 1 1 | 1 2 3 3 | 7 8 | (-) 750 | 0.004556 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.007779 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.007058 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005381 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.017637 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.006584 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.007779 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.007058 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004625 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004397 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.005381 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.017637 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.006584 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.004625 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | -0.004397 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.006721 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006721 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.004198 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.006906 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.010244 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.006593 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.008022 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.005098 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.009781 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.010301 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.018828 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.012028 |
|
||
| 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | -0.004620 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.007576 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.004198 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.010301 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.008022 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005098 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007576 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.006906 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.009781 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.018828 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.012028 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010244 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006593 |
|
||
| 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.004620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198924
|
||
|
||
|
||
Printed all double excitations greater than 0.004144
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
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 0.7042330645 19.1631564913
|
||
2 0.8493904727 23.1130904958
|
||
3 0.8928281734 24.2950904606
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.929225367699132
|
||
@@ 5 2 -107.784067959533616
|
||
@@ 5 3 -107.740630258765364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8497 %
|
||
|
||
Double Excitation Contribution : 3.1503 %
|
||
|
||
||T1||/||T2|| : 5.5447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.688589 |
|
||
| 7 3 | 1 1 | 22 | | -0.688589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.067954 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.067954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196825
|
||
|
||
Printed all double excitations greater than 0.035498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1653 %
|
||
|
||
Double Excitation Contribution : 3.8347 %
|
||
|
||
||T1||/||T2|| : 5.0077
|
||
|
||
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 | 31 | | -0.212692 |
|
||
| 5 1 | 1 3 | 13 | | 0.626944 |
|
||
| 6 2 | 1 1 | 19 | | -0.505979 |
|
||
| 7 3 | 1 1 | 22 | | -0.505979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.042925 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.050376 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.056034 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.056034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.196128
|
||
|
||
Printed all double excitations greater than 0.039165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7151 %
|
||
|
||
Double Excitation Contribution : 4.2849 %
|
||
|
||
||T1||/||T2|| : 4.7263
|
||
|
||
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 | 30 | | 0.285394 |
|
||
| 5 1 | 1 3 | 13 | | 0.686437 |
|
||
| 6 2 | 1 1 | 19 | | 0.423935 |
|
||
| 7 3 | 1 1 | 22 | | 0.423935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.052801 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.057709 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.064745 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.064745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.195668
|
||
|
||
Printed all double excitations greater than 0.041400
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
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 0.6141079706 16.7107279346
|
||
2 0.6586614875 17.9230908016
|
||
3 0.8104517759 22.0535146578
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.019350461588218
|
||
@@ 5 2 -107.974796944658635
|
||
@@ 5 3 -107.823006656290275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4916 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1260 % / 0.3824 %
|
||
|
||
||T1||/||T2|| : 13.9886
|
||
|
||
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 | 19 | | 0.685900 |
|
||
| 7 3 | 1 1 | 22 | | 0.685900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.004152 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.004152 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003053 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003186 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003053 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003186 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004204 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004453 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005133 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008684 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003055 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003399 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012381 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009586 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005306 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004741 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007472 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004994 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003371 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004397 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004888 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007887 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003525 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003044 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004204 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004453 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005133 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008684 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003371 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004397 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004888 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007887 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.007625 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003113 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003055 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003399 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006064 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009586 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004551 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003044 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003525 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.008645 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012381 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.005306 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004741 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007472 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004994 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003242 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003242 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004054 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005041 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004054 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005041 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010949 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.002898 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010949 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003428 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003428 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006094 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004894 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.002917 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003100 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004043 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004044 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004700 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004369 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003868 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004313 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007693 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007693 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003115 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002996 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003539 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003080 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003660 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003832 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006519 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005753 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.008297 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003391 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004723 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004322 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009613 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003212 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009613 |
|
||
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003212 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003392 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007479 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005267 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010949 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010949 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002898 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003428 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006094 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004894 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.002917 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003100 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004043 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007693 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004044 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004700 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004369 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003868 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004313 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003428 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007693 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003115 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002996 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003539 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003660 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005753 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.008297 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004322 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003832 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006519 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009613 |
|
||
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003212 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003391 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004723 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003080 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007479 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009613 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003212 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003392 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005267 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004453 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004453 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.006064 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.007625 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004551 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.008645 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.199491
|
||
|
||
|
||
Printed all double excitations greater than 0.002852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1014 % / 0.4374 %
|
||
|
||
||T1||/||T2|| : 13.5867
|
||
|
||
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 | 19 | | -0.692096 |
|
||
| 7 3 | 1 1 | 22 | | 0.692096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003363 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003363 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003249 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.003212 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003249 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003212 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004384 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004563 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.005430 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.009736 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002981 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003599 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012597 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.007261 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011101 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.007743 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005270 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006469 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005425 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003760 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004019 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004802 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007729 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.002964 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003461 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.010087 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005557 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003804 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004384 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004563 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005430 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.009736 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003760 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004019 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004802 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007729 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003864 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.010087 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003804 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002981 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003599 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007511 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.007261 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003451 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005557 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.002964 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003461 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003171 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011101 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012597 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.007743 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005270 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006469 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005425 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003109 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003109 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003730 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004784 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003730 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004784 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011181 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.002969 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.006480 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003391 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006135 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.005150 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003160 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003418 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004164 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004386 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004850 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004457 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003971 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004260 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007787 |
|
||
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.003046 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.003112 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003047 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.003460 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003545 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004191 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005410 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003870 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006690 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.005890 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.009428 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003864 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005148 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003975 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003412 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009384 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003104 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003241 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003070 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003907 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005175 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.006480 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011181 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002969 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003391 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006135 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005150 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003160 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003418 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004164 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004386 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004850 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004457 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003971 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004260 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007787 |
|
||
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003046 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003112 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003070 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004191 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003047 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003460 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003545 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005410 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003907 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005890 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009428 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003975 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003870 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006690 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003864 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005148 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003412 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009384 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003104 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003241 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005175 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004528 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006677 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003116 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004948 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003291 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006506 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003165 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004528 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006677 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003116 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004948 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007511 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003864 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003165 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003451 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003171 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003291 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199460
|
||
|
||
|
||
Printed all double excitations greater than 0.002936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1625 % / 0.7575 %
|
||
|
||
||T1||/||T2|| : 10.3773
|
||
|
||
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 | 30 | | 0.367657 |
|
||
| 5 1 | 1 3 | 13 | | 0.895006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.019985 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.026800 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.026800 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.021352 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.021352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.199078
|
||
|
||
|
||
Printed all double excitations greater than 0.019184
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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 0.5586875042 15.2026603299
|
||
2 0.9715733907 26.4378568230
|
||
3 1.0626017949 28.9148657023
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.074770928000632
|
||
@@ 6 2 -107.661885041474861
|
||
@@ 6 3 -107.570856637327068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3784 %
|
||
|
||
Double Excitation Contribution : 4.6216 %
|
||
|
||
||T1||/||T2|| : 4.5428
|
||
|
||
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 | 7 | | 0.966006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.045504 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.121841 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.078352 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.046769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195324
|
||
|
||
Printed all double excitations greater than 0.042996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2239 %
|
||
|
||
Double Excitation Contribution : 4.7761 %
|
||
|
||
||T1||/||T2|| : 4.4651
|
||
|
||
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 | 19 | | 0.971677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.077387 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.081037 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058142 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.064634 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.048370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.195165
|
||
|
||
Printed all double excitations greater than 0.043709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2062 %
|
||
|
||
Double Excitation Contribution : 4.7938 %
|
||
|
||
||T1||/||T2|| : 4.4565
|
||
|
||
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 | 10 | | 0.971829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.055016 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.053260 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.066579 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.053917 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.046689 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.084221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.195147
|
||
|
||
Printed all double excitations greater than 0.043790
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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 0.4961994987 13.5022752044
|
||
2 0.9544490362 25.9718794324
|
||
3 1.0484047586 28.5285446938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.137258933475607
|
||
@@ 6 2 -107.679009396011210
|
||
@@ 6 3 -107.585053673595013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1914 % / 0.7762 %
|
||
|
||
||T1||/||T2|| : 10.1165
|
||
|
||
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 | 7 | | 0.980716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.023495 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.042534 |
|
||
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020714 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022325 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199030
|
||
|
||
|
||
Printed all double excitations greater than 0.019674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1711 % / 1.0641 %
|
||
|
||
||T1||/||T2|| : 8.9417
|
||
|
||
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 | 19 | | 0.977399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.039724 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.039465 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.026644 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.027782 |
|
||
| 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.023109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.022228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6255 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2266 % / 1.1479 %
|
||
|
||
||T1||/||T2|| : 8.4707
|
||
|
||
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 | 10 | | 0.981658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.024889 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.030960 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.034908 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.028961 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.023723 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.029366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198621
|
||
|
||
|
||
Printed all double excitations greater than 0.023448
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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 0.5586875042 15.2026603299
|
||
2 0.9715733907 26.4378568230
|
||
3 1.0626017949 28.9148657023
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.074770928000632
|
||
@@ 7 2 -107.661885041474861
|
||
@@ 7 3 -107.570856637327068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3784 %
|
||
|
||
Double Excitation Contribution : 4.6216 %
|
||
|
||
||T1||/||T2|| : 4.5428
|
||
|
||
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 | 7 | | 0.966006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.121841 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.078352 |
|
||
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.045504 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.046769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195324
|
||
|
||
Printed all double excitations greater than 0.042996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2239 %
|
||
|
||
Double Excitation Contribution : 4.7761 %
|
||
|
||
||T1||/||T2|| : 4.4651
|
||
|
||
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 | 19 | | 0.971677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.077387 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.081037 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058142 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.064634 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.048370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.195165
|
||
|
||
Printed all double excitations greater than 0.043709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2062 %
|
||
|
||
Double Excitation Contribution : 4.7938 %
|
||
|
||
||T1||/||T2|| : 4.4565
|
||
|
||
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 | 11 | | 0.971829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.055016 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.053260 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.066579 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.046689 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.053917 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.084221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.195147
|
||
|
||
Printed all double excitations greater than 0.043790
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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 0.4961994987 13.5022752044
|
||
2 0.9544490362 25.9718794324
|
||
3 1.0484047586 28.5285446938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.137258933475607
|
||
@@ 7 2 -107.679009396011210
|
||
@@ 7 3 -107.585053673594999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1914 % / 0.7762 %
|
||
|
||
||T1||/||T2|| : 10.1165
|
||
|
||
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 | 7 | | 0.980716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.020714 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.023495 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023365 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.042534 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199030
|
||
|
||
|
||
Printed all double excitations greater than 0.019674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1711 % / 1.0641 %
|
||
|
||
||T1||/||T2|| : 8.9417
|
||
|
||
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 | 19 | | 0.977399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.039724 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.039465 |
|
||
| 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.023109 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.026644 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.027782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.022228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6255 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2266 % / 1.1479 %
|
||
|
||
||T1||/||T2|| : 8.4707
|
||
|
||
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 | 11 | | 0.981658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.024889 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.030960 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.034908 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.023723 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.028961 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.029366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198621
|
||
|
||
|
||
Printed all double excitations greater than 0.023448
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
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 0.6970017812 18.9663832620
|
||
2 0.7042330648 19.1631564989
|
||
3 1.2923087367 35.1655095517
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.936456651040345
|
||
@@ 8 2 -107.929225367420571
|
||
@@ 8 3 -107.341149695511859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0087 %
|
||
|
||
Double Excitation Contribution : 1.9913 %
|
||
|
||
||T1||/||T2|| : 7.0155
|
||
|
||
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 | 7 | | -0.690780 |
|
||
| 7 2 | 1 1 | 4 | | 0.690780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006406 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006406 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006249 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006147 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006249 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006147 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012915 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009919 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.006148 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010847 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017341 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013057 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.010492 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008624 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.007676 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010350 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008624 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012915 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009919 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017341 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.006148 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010847 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013057 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.007676 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010350 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.010492 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007077 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009188 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007077 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009188 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.006054 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.006054 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021749 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021749 |
|
||
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.006094 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011941 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.010486 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008223 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015456 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008334 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009628 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009055 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007999 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008189 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.006094 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015456 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | 0.006288 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.007239 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008323 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006248 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010750 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010750 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005680 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008323 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019332 |
|
||
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006304 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019332 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006304 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005680 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011037 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021749 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021749 |
|
||
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.006094 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.006094 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011941 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.010486 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008223 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008334 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009628 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009055 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007999 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008189 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015456 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015456 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | -0.006288 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.007239 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005680 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008323 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006248 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008323 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019332 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006304 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010750 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010750 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005680 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019332 |
|
||
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006304 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011037 |
|
||
| 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | -0.005702 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012915 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.016063 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009404 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013057 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008026 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.020229 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015172 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009919 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | 0.007310 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.016286 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.014039 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012987 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010404 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.023320 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015898 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.010496 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016855 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009919 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | -0.007310 |
|
||
| 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | 0.005702 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.016063 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009404 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.023320 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012915 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015898 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.020229 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.016286 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016855 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012987 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010404 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.010496 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013057 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.014039 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008026 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197999
|
||
|
||
Printed all double excitations greater than 0.005645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8497 %
|
||
|
||
Double Excitation Contribution : 3.1503 %
|
||
|
||
||T1||/||T2|| : 5.5447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.688589 |
|
||
| 7 2 | 1 1 | 4 | | 0.688589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.067954 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.067954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196825
|
||
|
||
Printed all double excitations greater than 0.035498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0704 %
|
||
|
||
Double Excitation Contribution : 99.9296 %
|
||
|
||
||T1||/||T2|| : 0.0265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 8 | | -0.018228 |
|
||
| 7 2 | 2 1 | 5 | | 0.018231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.667533 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.667533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.005306
|
||
|
||
Printed all double excitations greater than 0.199930
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
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 0.6586615162 17.9230915820
|
||
2 0.6897330710 18.7685915983
|
||
3 1.1162531890 30.3747944012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.974796915979240
|
||
@@ 8 2 -107.943725361157675
|
||
@@ 8 3 -107.517205243203577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1014 % / 0.4374 %
|
||
|
||
||T1||/||T2|| : 13.5869
|
||
|
||
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 | 7 | | 0.692094 |
|
||
| 7 2 | 1 1 | 4 | | 0.692094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003364 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003364 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003249 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003212 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003249 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003212 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004563 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005043 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.003377 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006646 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004009 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004878 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005009 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004009 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004563 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007512 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.003377 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003171 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006646 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005043 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003863 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004878 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003451 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005009 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003730 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004784 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003730 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004784 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.003110 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.003110 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011181 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006479 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.002969 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006135 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.005150 |
|
||
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003160 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003418 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004163 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007788 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004384 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004849 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004458 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003971 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004260 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003391 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003047 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.003110 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003047 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003460 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003545 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005410 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003069 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003907 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004192 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003870 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006690 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003291 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.005892 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.009426 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003862 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005147 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003974 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009384 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003105 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003241 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003412 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005175 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006479 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.002969 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011181 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003391 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006135 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.005150 |
|
||
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003160 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003418 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004163 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004384 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004849 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004458 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003971 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004260 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007788 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003047 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.003110 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004192 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003047 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003460 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003412 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.005892 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.009426 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003974 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009384 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003105 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003862 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005147 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003545 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005410 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003870 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006690 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003069 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003907 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003291 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003241 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005175 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004528 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006677 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.007871 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004556 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006506 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003759 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004020 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.005431 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.009733 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004801 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007729 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003116 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004949 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.002981 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003599 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.007739 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.004676 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006471 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005425 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004384 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.011987 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005958 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005269 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008373 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003116 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004949 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.002981 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003599 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004384 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007512 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.007871 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003171 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004556 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.011987 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004528 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006677 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005958 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.005431 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.009733 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.007739 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003863 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008373 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003451 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006471 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005425 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005269 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006506 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.004676 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003759 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004020 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004801 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199460
|
||
|
||
|
||
Printed all double excitations greater than 0.002936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1281 % / 0.8069 %
|
||
|
||
||T1||/||T2|| : 10.2934
|
||
|
||
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 | 7 | | -0.694073 |
|
||
| 7 2 | 1 1 | 4 | | 0.694073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.034925 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.034925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199063
|
||
|
||
|
||
Printed all double excitations greater than 0.019339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8851 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4818 % / 97.6331 %
|
||
|
||
||T1||/||T2|| : 0.1386
|
||
|
||
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 | 11 | | 0.102984 |
|
||
| 8 1 | 1 3 | 3 | | -0.090210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.678331 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.678331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.027460
|
||
|
||
|
||
Printed all double excitations greater than 0.198106
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.6334584321938621
|
||
Iter. 1: Coupled cluster CC3 energy : -108.6390390112995874
|
||
Iter. 2: Coupled cluster CC3 energy : -108.6391629209434910
|
||
Iter. 3: Coupled cluster CC3 energy : -108.6392699653142557
|
||
Iter. 4: Coupled cluster CC3 energy : -108.6392699806985007
|
||
Iter. 5: Coupled cluster CC3 energy : -108.6392703195908211
|
||
Iter. 6: Coupled cluster CC3 energy : -108.6392703797256587
|
||
Iter. 7: Coupled cluster CC3 energy : -108.6392703955959718
|
||
Iter. 8: Coupled cluster CC3 energy : -108.6392704040285935
|
||
|
||
CC3 energy converged to within 0.10D-07 is -108.639270404029
|
||
Final 2-norm of the CC vector function: 2.36464176D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.3737804655
|
||
|
||
Total RSTAR energy: -108.6334584322
|
||
|
||
Total CC3 energy: -108.6392704040
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.093668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9162776410 24.9331829326
|
||
2 0.9778984515 26.6099704818
|
||
3 1.0714950243 29.1568627854
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.722992763015256
|
||
@@ 1 2 -107.661371952539056
|
||
@@ 1 3 -107.567775379724452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3475 %
|
||
|
||
Double Excitation Contribution : 5.6525 %
|
||
|
||
||T1||/||T2|| : 4.0855
|
||
|
||
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 | 11 | | 0.346126 |
|
||
| 5 5 | 1 2 | 26 | | 0.870267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.054677 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.053892 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.056331 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.075157 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.075157 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.194265
|
||
|
||
Printed all double excitations greater than 0.047550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0406 %
|
||
|
||
Double Excitation Contribution : 6.9594 %
|
||
|
||
||T1||/||T2|| : 3.6564
|
||
|
||
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 | 11 | | 0.878181 |
|
||
| 5 5 | 1 2 | 26 | | -0.365136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.064851 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.071984 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.071984 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.097499 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.097499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.192915
|
||
|
||
Printed all double excitations greater than 0.052761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.8590 %
|
||
|
||
Double Excitation Contribution : 89.1410 %
|
||
|
||
||T1||/||T2|| : 0.3490
|
||
|
||
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 | 11 | | -0.075410 |
|
||
| 1 1 | 2 3 | 12 | | -0.259703 |
|
||
| 2 2 | 1 1 | 16 | | 0.083238 |
|
||
| 3 3 | 1 1 | 18 | | 0.083238 |
|
||
| 5 5 | 1 2 | 26 | | 0.138447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.369477 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.369477 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.508165 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.508165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.065906
|
||
|
||
Printed all double excitations greater than 0.188829
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.071495
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.916281 24.933265
|
||
2 0.977902 26.610054
|
||
3 1.071922 29.168485
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.071922
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.916281 24.933271
|
||
2 0.977902 26.610065
|
||
3 1.071915 29.168292
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.567355348420293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3549 %
|
||
|
||
Double Excitation Contribution : 5.6451 %
|
||
|
||
||T1||/||T2|| : 4.0883
|
||
|
||
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 | 11 | | 0.346170 |
|
||
| 5 5 | 1 2 | 26 | | 0.870289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.054663 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.053869 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.056292 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.075087 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.075087 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.194273
|
||
|
||
Printed all double excitations greater than 0.047519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0535 %
|
||
|
||
Double Excitation Contribution : 6.9465 %
|
||
|
||
||T1||/||T2|| : 3.6600
|
||
|
||
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 | 11 | | 0.878227 |
|
||
| 5 5 | 1 2 | 26 | | -0.365214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.064806 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.071894 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.071894 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.097423 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.097423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.192928
|
||
|
||
Printed all double excitations greater than 0.052713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.2143 %
|
||
|
||
Double Excitation Contribution : 88.7857 %
|
||
|
||
||T1||/||T2|| : 0.3554
|
||
|
||
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 | 11 | | -0.075294 |
|
||
| 1 1 | 2 3 | 12 | | -0.265948 |
|
||
| 2 2 | 1 1 | 16 | | 0.084728 |
|
||
| 3 3 | 1 1 | 18 | | 0.084728 |
|
||
| 5 5 | 1 2 | 26 | | 0.137646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.368787 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.368787 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.506854 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.506854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.066975
|
||
|
||
Printed all double excitations greater than 0.188452
|
||
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= 0.977902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.916287 24.933439
|
||
2 0.977905 26.610136
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.661365874868807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3882 %
|
||
|
||
Double Excitation Contribution : 5.6118 %
|
||
|
||
||T1||/||T2|| : 4.1012
|
||
|
||
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 | 11 | | 0.346288 |
|
||
| 5 5 | 1 2 | 26 | | 0.870464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.054597 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.053784 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.056123 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.074732 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.074732 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
Printed all single excitations greater than 0.194307
|
||
|
||
Printed all double excitations greater than 0.047378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1101 %
|
||
|
||
Double Excitation Contribution : 6.8899 %
|
||
|
||
||T1||/||T2|| : 3.6761
|
||
|
||
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 | 11 | | 0.878453 |
|
||
| 5 5 | 1 2 | 26 | | -0.365452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.064629 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.071442 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.071442 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.097061 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.097061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.192987
|
||
|
||
Printed all double excitations greater than 0.052497
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.916287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.916292 24.933577
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.722978270097869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4083 %
|
||
|
||
Double Excitation Contribution : 5.5917 %
|
||
|
||
||T1||/||T2|| : 4.1090
|
||
|
||
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 | 11 | | 0.346291 |
|
||
| 5 5 | 1 2 | 26 | | 0.870598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.054554 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.053731 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.056023 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.074527 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.074527 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.194328
|
||
|
||
Printed all double excitations greater than 0.047294
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.013799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8251983994 22.4547906958
|
||
2 0.9586205375 26.0853917576
|
||
3 1.0128510331 27.5610786082
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.814072004618325
|
||
@@ 1 2 -107.680649866525158
|
||
@@ 1 3 -107.626419370962239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1445 % / 0.6789 %
|
||
|
||
||T1||/||T2|| : 10.9750
|
||
|
||
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 | 11 | | 0.499489 |
|
||
| 1 1 | 2 3 | 12 | | -0.238151 |
|
||
| 5 5 | 1 2 | 26 | | 0.819776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.024071 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.024071 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.022543 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.022543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199175
|
||
|
||
|
||
Printed all double excitations greater than 0.018148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3896 % / 1.3722 %
|
||
|
||
||T1||/||T2|| : 7.4673
|
||
|
||
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 | 11 | | 0.826411 |
|
||
| 1 1 | 2 3 | 12 | | 0.347198 |
|
||
| 5 5 | 1 2 | 26 | | -0.376226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.031154 |
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.026678 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.026678 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.031309 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.031309 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.044359 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.044359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198230
|
||
|
||
|
||
Printed all double excitations greater than 0.026547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5333 % / 1.4063 %
|
||
|
||
||T1||/||T2|| : 7.1104
|
||
|
||
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 | 11 | | -0.221724 |
|
||
| 1 1 | 2 3 | 12 | | 0.705744 |
|
||
| 2 2 | 1 1 | 16 | | 0.377252 |
|
||
| 3 3 | 1 1 | 18 | | 0.377252 |
|
||
| 5 5 | 1 2 | 26 | | 0.375778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.035093 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.035093 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.038289 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.038289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198051
|
||
|
||
|
||
Printed all double excitations greater than 0.027854
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.012851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825198 22.454779
|
||
2 0.958619 26.085337
|
||
3 1.012849 27.561022
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.626421454373641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1445 % / 0.6789 %
|
||
|
||
||T1||/||T2|| : 10.9750
|
||
|
||
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 | 11 | | 0.499487 |
|
||
| 1 1 | 2 3 | 12 | | -0.238149 |
|
||
| 5 5 | 1 2 | 26 | | 0.819778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.024071 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.024071 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.022543 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.022543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199175
|
||
|
||
|
||
Printed all double excitations greater than 0.018148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3896 % / 1.3722 %
|
||
|
||
||T1||/||T2|| : 7.4672
|
||
|
||
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 | 11 | | 0.826417 |
|
||
| 1 1 | 2 3 | 12 | | 0.347183 |
|
||
| 5 5 | 1 2 | 26 | | -0.376231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.031154 |
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.026678 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.026678 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.031309 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.031309 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.044359 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.044359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198230
|
||
|
||
|
||
Printed all double excitations greater than 0.026547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5333 % / 1.4062 %
|
||
|
||
||T1||/||T2|| : 7.1104
|
||
|
||
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 | 11 | | -0.221707 |
|
||
| 1 1 | 2 3 | 12 | | 0.705754 |
|
||
| 2 2 | 1 1 | 16 | | 0.377255 |
|
||
| 3 3 | 1 1 | 18 | | 0.377255 |
|
||
| 5 5 | 1 2 | 26 | | 0.375765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.035092 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.035092 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.038289 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.038289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198051
|
||
|
||
|
||
Printed all double excitations greater than 0.027854
|
||
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= 0.958619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825202 22.454893
|
||
2 0.958607 26.085016
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.680663686259649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1442 % / 0.6778 %
|
||
|
||
||T1||/||T2|| : 10.9843
|
||
|
||
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 | 11 | | 0.499468 |
|
||
| 1 1 | 2 3 | 12 | | -0.238108 |
|
||
| 5 5 | 1 2 | 26 | | 0.819812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.024032 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.024032 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.022520 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.022520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199176
|
||
|
||
|
||
Printed all double excitations greater than 0.018133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2438 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3882 % / 1.3680 %
|
||
|
||
||T1||/||T2|| : 7.4793
|
||
|
||
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 | 11 | | 0.826479 |
|
||
| 1 1 | 2 3 | 12 | | 0.347110 |
|
||
| 5 5 | 1 2 | 26 | | -0.376258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.031100 |
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.026616 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.026616 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.031218 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.031218 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.044273 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.044273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198236
|
||
|
||
|
||
Printed all double excitations greater than 0.026504
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.825202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825218 22.455330
|
||
|
||
Converged root to diff. -0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.814052168226766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1435 % / 0.6745 %
|
||
|
||
||T1||/||T2|| : 11.0111
|
||
|
||
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 | 11 | | 0.499411 |
|
||
| 1 1 | 2 3 | 12 | | -0.238047 |
|
||
| 5 5 | 1 2 | 26 | | 0.819893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.023925 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.023925 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.022430 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.022430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199180
|
||
|
||
|
||
Printed all double excitations greater than 0.018089
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.133721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6276665093 17.0796745413
|
||
2 0.9455233772 25.7289998968
|
||
3 1.1300134945 30.7492313602
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.011603894689571
|
||
@@ 2 2 -107.693747026817206
|
||
@@ 2 3 -107.509256909567910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8974 %
|
||
|
||
Double Excitation Contribution : 7.1026 %
|
||
|
||
||T1||/||T2|| : 3.6165
|
||
|
||
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 | 16 | | 0.954251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.162072 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.105200 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.059651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.192767
|
||
|
||
Printed all double excitations greater than 0.053302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5666 %
|
||
|
||
Double Excitation Contribution : 5.4334 %
|
||
|
||
||T1||/||T2|| : 4.1719
|
||
|
||
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 | 5 | | 0.967551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.072762 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.051705 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.051715 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.082209 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.087307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194491
|
||
|
||
Printed all double excitations greater than 0.046619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4040 %
|
||
|
||
Double Excitation Contribution : 4.5960 %
|
||
|
||
||T1||/||T2|| : 4.5561
|
||
|
||
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 | 7 | | 0.971378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.067206 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.050484 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.066954 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.062768 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.059757 |
|
||
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.043710 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.061011 |
|
||
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.047619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.195350
|
||
|
||
Printed all double excitations greater than 0.042877
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.130013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.627667 17.079689
|
||
2 0.945522 25.728960
|
||
3 1.130018 30.749344
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.509252752179890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8974 %
|
||
|
||
Double Excitation Contribution : 7.1026 %
|
||
|
||
||T1||/||T2|| : 3.6165
|
||
|
||
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 | 16 | | 0.954251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.162072 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.105200 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.059651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.192767
|
||
|
||
Printed all double excitations greater than 0.053302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5666 %
|
||
|
||
Double Excitation Contribution : 5.4334 %
|
||
|
||
||T1||/||T2|| : 4.1719
|
||
|
||
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 | 5 | | 0.967551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.072762 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.051705 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.051715 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.082209 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.087307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194491
|
||
|
||
Printed all double excitations greater than 0.046619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4040 %
|
||
|
||
Double Excitation Contribution : 4.5960 %
|
||
|
||
||T1||/||T2|| : 4.5561
|
||
|
||
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 | 7 | | 0.971378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.067206 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.050484 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.066954 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.062768 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.059757 |
|
||
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.043710 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.061011 |
|
||
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.047619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.195350
|
||
|
||
Printed all double excitations greater than 0.042877
|
||
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= 0.945522
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.627739 17.081640
|
||
2 0.945524 25.729012
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.693746588174406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9728 %
|
||
|
||
Double Excitation Contribution : 7.0272 %
|
||
|
||
||T1||/||T2|| : 3.6374
|
||
|
||
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 | 16 | | 0.954664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.160890 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.104313 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.059217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.192845
|
||
|
||
Printed all double excitations greater than 0.053018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6210 %
|
||
|
||
Double Excitation Contribution : 5.3790 %
|
||
|
||
||T1||/||T2|| : 4.1941
|
||
|
||
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 | 5 | | 0.967840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.072444 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.051353 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.051118 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.081681 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.086703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.194547
|
||
|
||
Printed all double excitations greater than 0.046385
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.627739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.627860 17.084928
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.627860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.627860 17.084927
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.011410857056788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0814 %
|
||
|
||
Double Excitation Contribution : 6.9186 %
|
||
|
||
||T1||/||T2|| : 3.6679
|
||
|
||
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 | 16 | | 0.955259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.159173 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.052726 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.103071 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.058550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.192957
|
||
|
||
Printed all double excitations greater than 0.052606
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.107937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5262450956 14.3198574856
|
||
2 0.9182525114 24.9869218904
|
||
3 1.1048681506 30.0649917481
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.113025308407103
|
||
@@ 2 2 -107.721017892593807
|
||
@@ 2 3 -107.534402253399023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2022 % / 1.0126 %
|
||
|
||
||T1||/||T2|| : 9.0177
|
||
|
||
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 | 16 | | 0.979998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.028598 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.028362 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052137 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023198 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.027046 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.023636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2641 % / 1.1528 %
|
||
|
||
||T1||/||T2|| : 8.3413
|
||
|
||
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 | 5 | | 0.981929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.023875 |
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.025011 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023813 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.042209 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.042231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1738 % / 0.9178 %
|
||
|
||
||T1||/||T2|| : 9.5188
|
||
|
||
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 | 7 | | 0.976232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.024887 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.025918 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.021754 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.032903 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.030804 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.029233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020896
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.104868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.526243 14.319788
|
||
2 0.918249 24.986819
|
||
3 1.104869 30.065016
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.534401347638251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2022 % / 1.0126 %
|
||
|
||
||T1||/||T2|| : 9.0177
|
||
|
||
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 | 16 | | 0.979998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.028598 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.028362 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052137 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023198 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.027046 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.023636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2641 % / 1.1528 %
|
||
|
||
||T1||/||T2|| : 8.3413
|
||
|
||
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 | 5 | | 0.981929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.023875 |
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.025011 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023813 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.042209 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.042231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1738 % / 0.9178 %
|
||
|
||
||T1||/||T2|| : 9.5188
|
||
|
||
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 | 7 | | 0.976232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.024887 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.025918 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.021754 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.032903 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.030804 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.029233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020896
|
||
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= 0.918249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.526276 14.320702
|
||
2 0.918244 24.986688
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.721026491935888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2007 % / 1.0042 %
|
||
|
||
||T1||/||T2|| : 9.0553
|
||
|
||
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 | 16 | | 0.980064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.028415 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.028157 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051776 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023142 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026921 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.023488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2616 % / 1.1431 %
|
||
|
||
||T1||/||T2|| : 8.3778
|
||
|
||
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 | 5 | | 0.982016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.023730 |
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.024899 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023733 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.041956 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.041967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198590
|
||
|
||
|
||
Printed all double excitations greater than 0.023704
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.526276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.526355 14.322836
|
||
|
||
Converged root to diff. -0.000078 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.112915860065939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1980 % / 0.9892 %
|
||
|
||
||T1||/||T2|| : 9.1232
|
||
|
||
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 | 16 | | 0.980185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.028101 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.027802 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051109 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023027 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026727 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.023182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021792
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.133721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6276665093 17.0796745413
|
||
2 0.9455233772 25.7289998968
|
||
3 1.1300134945 30.7492313602
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.011603894689571
|
||
@@ 3 2 -107.693747026817206
|
||
@@ 3 3 -107.509256909567924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8974 %
|
||
|
||
Double Excitation Contribution : 7.1026 %
|
||
|
||
||T1||/||T2|| : 3.6165
|
||
|
||
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 | 16 | | 0.954251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.105200 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.162072 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.059651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.192767
|
||
|
||
Printed all double excitations greater than 0.053302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5666 %
|
||
|
||
Double Excitation Contribution : 5.4334 %
|
||
|
||
||T1||/||T2|| : 4.1719
|
||
|
||
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 | 5 | | 0.967551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.072762 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.051705 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.051715 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.087307 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.082209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194491
|
||
|
||
Printed all double excitations greater than 0.046619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4040 %
|
||
|
||
Double Excitation Contribution : 4.5960 %
|
||
|
||
||T1||/||T2|| : 4.5561
|
||
|
||
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 | 8 | | 0.971378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.067206 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.066954 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.062768 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.050484 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.059757 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.061011 |
|
||
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.043710 |
|
||
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.047619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.195350
|
||
|
||
Printed all double excitations greater than 0.042877
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.130013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.627667 17.079689
|
||
2 0.945522 25.728960
|
||
3 1.130018 30.749344
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.509252752179890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8974 %
|
||
|
||
Double Excitation Contribution : 7.1026 %
|
||
|
||
||T1||/||T2|| : 3.6165
|
||
|
||
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 | 16 | | 0.954251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.105200 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.162072 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.059651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.192767
|
||
|
||
Printed all double excitations greater than 0.053302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5666 %
|
||
|
||
Double Excitation Contribution : 5.4334 %
|
||
|
||
||T1||/||T2|| : 4.1719
|
||
|
||
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 | 5 | | 0.967551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.072762 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.051705 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.051715 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.087307 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.082209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194491
|
||
|
||
Printed all double excitations greater than 0.046619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4040 %
|
||
|
||
Double Excitation Contribution : 4.5960 %
|
||
|
||
||T1||/||T2|| : 4.5561
|
||
|
||
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 | 8 | | 0.971378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.067206 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.066954 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.062768 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.050484 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.059757 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.061011 |
|
||
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.043710 |
|
||
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.047619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.195350
|
||
|
||
Printed all double excitations greater than 0.042877
|
||
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= 0.945522
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.627739 17.081640
|
||
2 0.945524 25.729012
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.693746588174406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9728 %
|
||
|
||
Double Excitation Contribution : 7.0272 %
|
||
|
||
||T1||/||T2|| : 3.6374
|
||
|
||
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 | 16 | | 0.954664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.104313 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.160890 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.059217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.192845
|
||
|
||
Printed all double excitations greater than 0.053018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6210 %
|
||
|
||
Double Excitation Contribution : 5.3790 %
|
||
|
||
||T1||/||T2|| : 4.1941
|
||
|
||
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 | 5 | | 0.967840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.072444 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.051353 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.051118 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.086703 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.081681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.194547
|
||
|
||
Printed all double excitations greater than 0.046385
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.627739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.627860 17.084928
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.627860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.627860 17.084927
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.011410857056774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0814 %
|
||
|
||
Double Excitation Contribution : 6.9186 %
|
||
|
||
||T1||/||T2|| : 3.6679
|
||
|
||
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 | 16 | | 0.955259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.103071 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.159173 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.052726 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.058550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.192957
|
||
|
||
Printed all double excitations greater than 0.052606
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.107937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5262450956 14.3198574856
|
||
2 0.9182525114 24.9869218904
|
||
3 1.1048681506 30.0649917481
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.113025308407103
|
||
@@ 3 2 -107.721017892593821
|
||
@@ 3 3 -107.534402253399037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2022 % / 1.0126 %
|
||
|
||
||T1||/||T2|| : 9.0177
|
||
|
||
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 | 16 | | 0.979998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052137 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023198 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.028598 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.027046 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.028362 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.023636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2641 % / 1.1528 %
|
||
|
||
||T1||/||T2|| : 8.3413
|
||
|
||
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 | 5 | | 0.981929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.023875 |
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.025011 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023813 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.042231 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.042209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1738 % / 0.9178 %
|
||
|
||
||T1||/||T2|| : 9.5188
|
||
|
||
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 | 8 | | 0.976232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.024887 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.021754 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.032903 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.025918 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.030804 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.029233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020896
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.104868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.526243 14.319788
|
||
2 0.918249 24.986819
|
||
3 1.104869 30.065016
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.534401347638251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2022 % / 1.0126 %
|
||
|
||
||T1||/||T2|| : 9.0177
|
||
|
||
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 | 16 | | 0.979998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052137 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023198 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.028598 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.027046 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.028362 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.023636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2641 % / 1.1528 %
|
||
|
||
||T1||/||T2|| : 8.3413
|
||
|
||
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 | 5 | | 0.981929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.023875 |
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.025011 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023813 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.042231 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.042209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1738 % / 0.9178 %
|
||
|
||
||T1||/||T2|| : 9.5188
|
||
|
||
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 | 8 | | 0.976232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.024887 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.021754 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.032903 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.025918 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.030804 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.029233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020896
|
||
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= 0.918249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.526276 14.320702
|
||
2 0.918244 24.986688
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.721026491935888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2007 % / 1.0042 %
|
||
|
||
||T1||/||T2|| : 9.0553
|
||
|
||
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 | 16 | | 0.980064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051776 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023142 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.028415 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026921 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.028157 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.023488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2616 % / 1.1431 %
|
||
|
||
||T1||/||T2|| : 8.3778
|
||
|
||
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 | 5 | | 0.982016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.023730 |
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.024899 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023733 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.041967 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.041956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198590
|
||
|
||
|
||
Printed all double excitations greater than 0.023704
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.526276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.526355 14.322836
|
||
|
||
Converged root to diff. -0.000078 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.112915860065925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1980 % / 0.9892 %
|
||
|
||
||T1||/||T2|| : 9.1232
|
||
|
||
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 | 16 | | 0.980185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051109 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023027 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.028101 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026727 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.027802 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.023182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021792
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
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= 1.114932
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0379416245 28.2438283314
|
||
2 1.0959265855 29.8216793846
|
||
3 1.0989243471 29.9032526268
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.601328779541518
|
||
@@ 4 2 -107.543343818504297
|
||
@@ 4 3 -107.540346056921521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3805 %
|
||
|
||
Double Excitation Contribution : 99.6195 %
|
||
|
||
||T1||/||T2|| : 0.0618
|
||
|
||
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 | 3 | | -0.051748 |
|
||
| 8 5 | 1 2 | 9 | | 0.032845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.578648 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.776757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.012336
|
||
|
||
Printed all double excitations greater than 0.199619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0056 %
|
||
|
||
Double Excitation Contribution : 3.9944 %
|
||
|
||
||T1||/||T2|| : 4.9026
|
||
|
||
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 | 6 | | 0.692821 |
|
||
| 3 2 | 1 1 | 4 | | 0.692821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 3 3 | 39 | -0.019128 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008976 |
|
||
| 3 2 1 1 | 1 1 3 2 | 5 3 | 41 | 0.010044 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.009065 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | -0.008976 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | 75 | 0.010044 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.010217 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | 0.009065 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | 0.010217 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.020135 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.015894 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.014630 |
|
||
| 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.008923 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.023332 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.012277 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.036713 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.012807 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | 0.015894 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | -0.014630 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | 0.020135 |
|
||
| 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | 0.008923 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 133 | -0.010579 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | 151 | -0.012472 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.013322 |
|
||
| 1 1 3 2 | 1 2 1 1 | 8 8 | 134 | -0.012472 |
|
||
| 1 1 3 2 | 1 3 1 1 | 8 9 | 152 | -0.012107 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | 0.008348 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | -0.013322 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.008348 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | -0.036795 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | 0.023332 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.036713 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | -0.012277 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | -0.012807 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.036795 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | -0.009596 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.012909 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.038803 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.037088 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.027806 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.011284 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.020716 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.009530 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.010548 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.021807 |
|
||
| 2 1 3 1 | 2 2 1 3 | 7 12 | 430 | -0.008154 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | 0.012909 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.020716 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | -0.021807 |
|
||
| 2 3 3 3 | 1 2 1 1 | 6 19 | 492 | 0.008154 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | -0.009596 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.037088 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.038803 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.027806 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | -0.011284 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | -0.009530 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | 0.010548 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.015994 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.014067 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | 0.010928 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.036375 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | -0.013722 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | 0.015994 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | -0.014067 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | 0.012932 |
|
||
| 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | 0.009061 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.010928 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.036375 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.013722 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.012932 |
|
||
| 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.009061 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.012467 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | 0.012467 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.016877 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.012551 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.027906 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.019663 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.009019 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.017280 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.009346 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.020590 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.038110 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.024532 |
|
||
| 7 5 2 1 | 2 6 1 3 | 5 18 | 1195 | -0.008862 |
|
||
| 7 5 2 1 | 3 6 1 3 | 6 18 | 1196 | 0.008272 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.015342 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | -0.020590 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | 0.017280 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | -0.009346 |
|
||
| 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | -0.016877 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | 0.015342 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | -0.012551 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.038110 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | 0.024532 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.027906 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | 0.019663 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | 0.009019 |
|
||
| 7 1 2 5 | 2 3 1 1 | 5 27 | 1294 | -0.008862 |
|
||
| 7 1 2 5 | 3 3 1 1 | 6 27 | 1295 | 0.008272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9982
|
||
|
||
Printed all single excitations greater than 0.195965
|
||
|
||
Printed all double excitations greater than 0.007994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9354 %
|
||
|
||
Double Excitation Contribution : 4.0646 %
|
||
|
||
||T1||/||T2|| : 4.8582
|
||
|
||
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 | 6 | | -0.692582 |
|
||
| 3 2 | 1 1 | 4 | | 0.692582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.043275 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.043275 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043450 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.195893
|
||
|
||
Printed all double excitations greater than 0.040322
|
||
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= 1.098924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.038281 28.253064
|
||
2 1.095945 29.822179
|
||
3 1.098943 29.903771
|
||
|
||
Converged root to diff. -0.000019 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.540327019202678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3809 %
|
||
|
||
Double Excitation Contribution : 99.6191 %
|
||
|
||
||T1||/||T2|| : 0.0618
|
||
|
||
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 | 3 | | -0.051779 |
|
||
| 8 5 | 1 2 | 9 | | 0.032860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.578799 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.776618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.012344
|
||
|
||
Printed all double excitations greater than 0.199619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0075 %
|
||
|
||
Double Excitation Contribution : 3.9925 %
|
||
|
||
||T1||/||T2|| : 4.9038
|
||
|
||
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 | 6 | | 0.692828 |
|
||
| 3 2 | 1 1 | 4 | | 0.692828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 3 3 | 39 | -0.019125 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008974 |
|
||
| 3 2 1 1 | 1 1 3 2 | 5 3 | 41 | 0.010038 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.009064 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | -0.008974 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | 75 | 0.010038 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.010220 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | 0.009064 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | 0.010220 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.020133 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.015893 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.014627 |
|
||
| 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.008922 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.023324 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.012275 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.036694 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.012801 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | 0.015893 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | -0.014627 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | 0.020133 |
|
||
| 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | 0.008922 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 133 | -0.010575 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | 151 | -0.012465 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.013319 |
|
||
| 1 1 3 2 | 1 2 1 1 | 8 8 | 134 | -0.012465 |
|
||
| 1 1 3 2 | 1 3 1 1 | 8 9 | 152 | -0.012102 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | 0.008347 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | -0.013319 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.008347 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | -0.036785 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | 0.023324 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.036694 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | -0.012275 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | -0.012801 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.036785 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | -0.009596 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.012907 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.038793 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.037077 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.027799 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.011284 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.020710 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.009529 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.010546 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.021801 |
|
||
| 2 1 3 1 | 2 2 1 3 | 7 12 | 430 | -0.008152 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | 0.012907 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.020710 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | -0.021801 |
|
||
| 2 3 3 3 | 1 2 1 1 | 6 19 | 492 | 0.008152 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | -0.009596 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.037077 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.038793 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.027799 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | -0.011284 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | -0.009529 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | 0.010546 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.015990 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.014067 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | 0.010925 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.036352 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | -0.013715 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | 0.015990 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | -0.014067 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | 0.012931 |
|
||
| 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | 0.009060 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.010925 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.036352 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.013715 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.012931 |
|
||
| 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.009060 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.012470 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | 0.012470 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.016876 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.012549 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.027900 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.019664 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.009018 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.017271 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.009344 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.020588 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.038102 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.024531 |
|
||
| 7 5 2 1 | 2 6 1 3 | 5 18 | 1195 | -0.008862 |
|
||
| 7 5 2 1 | 3 6 1 3 | 6 18 | 1196 | 0.008271 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.015336 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | -0.020588 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | 0.017271 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | -0.009344 |
|
||
| 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | -0.016876 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | 0.015336 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | -0.012549 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.038102 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | 0.024531 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.027900 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | 0.019664 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | 0.009018 |
|
||
| 7 1 2 5 | 2 3 1 1 | 5 27 | 1294 | -0.008862 |
|
||
| 7 1 2 5 | 3 3 1 1 | 6 27 | 1295 | 0.008271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9982
|
||
|
||
Printed all single excitations greater than 0.195967
|
||
|
||
Printed all double excitations greater than 0.007992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9377 %
|
||
|
||
Double Excitation Contribution : 4.0623 %
|
||
|
||
||T1||/||T2|| : 4.8597
|
||
|
||
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 | 6 | | -0.692590 |
|
||
| 3 2 | 1 1 | 4 | | 0.692590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.043245 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.043245 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043421 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.195896
|
||
|
||
Printed all double excitations greater than 0.040310
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.095945
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.038344 28.254777
|
||
2 1.095948 29.822258
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.543322538665791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3811 %
|
||
|
||
Double Excitation Contribution : 99.6189 %
|
||
|
||
||T1||/||T2|| : 0.0618
|
||
|
||
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 | 3 | | -0.051782 |
|
||
| 8 5 | 1 2 | 9 | | 0.032869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.578820 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.776602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.012346
|
||
|
||
Printed all double excitations greater than 0.199619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0075 %
|
||
|
||
Double Excitation Contribution : 3.9925 %
|
||
|
||
||T1||/||T2|| : 4.9038
|
||
|
||
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 | 6 | | 0.692828 |
|
||
| 3 2 | 1 1 | 4 | | 0.692828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 3 3 | 39 | -0.019125 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008974 |
|
||
| 3 2 1 1 | 1 1 3 2 | 5 3 | 41 | 0.010038 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.009064 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | -0.008974 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | 75 | 0.010038 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.010220 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | 0.009064 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | 0.010220 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.020133 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.015893 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.014627 |
|
||
| 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.008922 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.023324 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.012275 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.036694 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.012801 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | 0.015893 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | -0.014627 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | 0.020133 |
|
||
| 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | 0.008922 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | 133 | -0.010575 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | 151 | -0.012465 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.013319 |
|
||
| 1 1 3 2 | 1 2 1 1 | 8 8 | 134 | -0.012465 |
|
||
| 1 1 3 2 | 1 3 1 1 | 8 9 | 152 | -0.012102 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | 0.008347 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | -0.013319 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.008347 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | -0.036785 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | 0.023324 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.036694 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | -0.012275 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | -0.012801 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.036785 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | -0.009596 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.012907 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.038793 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.037077 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.027799 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.011284 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.020710 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.009529 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.010546 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.021801 |
|
||
| 2 1 3 1 | 2 2 1 3 | 7 12 | 430 | -0.008152 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | 0.012907 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.020710 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | -0.021801 |
|
||
| 2 3 3 3 | 1 2 1 1 | 6 19 | 492 | 0.008152 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | -0.009596 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.037077 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.038793 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.027799 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | -0.011284 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | -0.009529 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | 0.010546 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.015990 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.014067 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | 0.010925 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.036352 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | -0.013715 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | 0.015990 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | -0.014067 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | 0.012931 |
|
||
| 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | 0.009061 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.010925 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.036352 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.013715 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.012931 |
|
||
| 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.009061 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.012470 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | 0.012470 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.016876 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.012549 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.027900 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.019664 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.009018 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.017271 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.009344 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.020588 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.038102 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.024531 |
|
||
| 7 5 2 1 | 2 6 1 3 | 5 18 | 1195 | -0.008862 |
|
||
| 7 5 2 1 | 3 6 1 3 | 6 18 | 1196 | 0.008271 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.015336 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | -0.020588 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | 0.017271 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | -0.009344 |
|
||
| 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | -0.016876 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | 0.015336 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | -0.012549 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.038102 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | 0.024531 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.027900 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | 0.019664 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | 0.009018 |
|
||
| 7 1 2 5 | 2 3 1 1 | 5 27 | 1294 | -0.008862 |
|
||
| 7 1 2 5 | 3 3 1 1 | 6 27 | 1295 | 0.008271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9982
|
||
|
||
Printed all single excitations greater than 0.195967
|
||
|
||
Printed all double excitations greater than 0.007993
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.038344
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.039535 28.287192
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.039535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.039511 28.286533
|
||
|
||
Converged root to diff. 0.000024 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.599759393441417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3828 %
|
||
|
||
Double Excitation Contribution : 99.6172 %
|
||
|
||
||T1||/||T2|| : 0.0620
|
||
|
||
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 | 3 | | -0.051885 |
|
||
| 8 5 | 1 2 | 9 | | 0.032956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.579538 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.775988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.012374
|
||
|
||
Printed all double excitations greater than 0.199617
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
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= 1.102514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0078705748 27.4255534441
|
||
2 1.0734422064 29.2098483047
|
||
3 1.0997137603 29.9247336525
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.631399829254306
|
||
@@ 4 2 -107.565828197658519
|
||
@@ 4 3 -107.539556643729881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6500 % / 99.3317 %
|
||
|
||
||T1||/||T2|| : 0.0135
|
||
|
||
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 | 6 | | -0.009548 |
|
||
| 3 2 | 1 1 | 4 | | 0.009548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.572547 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.777690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.002703
|
||
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1489 % / 0.8998 %
|
||
|
||
||T1||/||T2|| : 9.7136
|
||
|
||
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 | 6 | | 0.703337 |
|
||
| 3 2 | 1 1 | 4 | | 0.703337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004456 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004671 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004456 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005206 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004671 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005206 |
|
||
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006864 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007829 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005339 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010563 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006211 |
|
||
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004628 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006366 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011973 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.006482 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019168 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.006590 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005339 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010563 |
|
||
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004628 |
|
||
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006864 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006211 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007829 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.007144 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | -0.008330 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.007144 |
|
||
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.009205 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.010618 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.019015 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006366 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011973 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019168 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006482 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.006590 |
|
||
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.009205 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.010618 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.019015 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.004703 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006731 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.015391 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004449 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.014020 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.008026 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.014429 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004116 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.005916 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.009308 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.010828 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004923 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005359 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011375 |
|
||
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004223 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005740 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006731 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.009308 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.010828 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011375 |
|
||
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004223 |
|
||
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005740 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.004703 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.014020 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.015391 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004449 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.008026 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.014429 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004116 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005916 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004923 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005359 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.008734 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.007063 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.006051 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020086 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.007401 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.008734 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.007063 |
|
||
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004645 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004952 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004430 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.006051 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020086 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.007401 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004952 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004430 |
|
||
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004645 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006384 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006384 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.004217 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | 0.009103 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.010985 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.006367 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | -0.005117 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.010342 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.005680 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.008945 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | 0.006203 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.017513 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.009565 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007910 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.004217 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.006203 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.010342 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005680 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007910 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.009103 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.008945 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.017513 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.009565 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010985 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006367 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.005117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.004096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1637 % / 1.0436 %
|
||
|
||
||T1||/||T2|| : 9.0457
|
||
|
||
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 | 6 | | 0.702821 |
|
||
| 3 2 | 1 1 | 4 | | -0.702821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009995 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | -0.004561 |
|
||
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.005485 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004766 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004561 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.006798 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.005485 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.005352 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004766 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005352 |
|
||
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.007222 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.008108 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.008108 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.006569 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.007377 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.013333 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.006673 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.020372 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.006658 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.008108 |
|
||
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.007222 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006569 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008108 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 133 | 0.005732 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.005306 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.006722 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004597 |
|
||
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.006722 |
|
||
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.006482 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004597 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004597 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004597 |
|
||
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.009791 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.012505 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.020342 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.007377 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.013333 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.020372 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006673 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.006658 |
|
||
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.009791 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012505 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.020342 |
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.006760 |
|
||
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.006773 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.005108 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.006773 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017780 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.004485 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015510 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.007713 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.014442 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.005797 |
|
||
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.006773 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.009056 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.010722 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.005007 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.005454 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.011317 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005886 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006773 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.009056 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.010722 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011317 |
|
||
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005886 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005108 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.015510 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.017780 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004485 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.007713 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.014442 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005797 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.005007 |
|
||
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.005454 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005454 |
|
||
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.005454 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.009064 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.007448 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005758 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020705 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.007431 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.009064 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.007448 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.005085 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004535 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.005758 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.020705 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.007431 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.005085 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | -0.004535 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.006633 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006633 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.005023 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.007650 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.010451 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.006489 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004399 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.009805 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.005230 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.010471 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.011091 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.020164 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.012244 |
|
||
| 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | -0.004668 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008408 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.005023 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.011091 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.009805 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005230 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008408 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.007650 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.010471 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.020164 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.012244 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010451 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006489 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.004399 |
|
||
| 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.004668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198789
|
||
|
||
|
||
Printed all double excitations greater than 0.004395
|
||
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= 1.099714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.007931 27.427206
|
||
2 1.073443 29.209880
|
||
3 1.099715 29.924766
|
||
|
||
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 -107.539555470349939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6500 % / 99.3317 %
|
||
|
||
||T1||/||T2|| : 0.0135
|
||
|
||
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 | 6 | | -0.009553 |
|
||
| 3 2 | 1 1 | 4 | | 0.009553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.572547 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.777690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.002704
|
||
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1489 % / 0.8998 %
|
||
|
||
||T1||/||T2|| : 9.7136
|
||
|
||
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 | 6 | | 0.703337 |
|
||
| 3 2 | 1 1 | 4 | | 0.703337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004456 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004671 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004456 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005206 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004671 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005206 |
|
||
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006864 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007829 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005339 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010563 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006211 |
|
||
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004628 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006366 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011973 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.006482 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019168 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.006590 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005339 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010563 |
|
||
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004628 |
|
||
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006864 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006211 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007829 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.007144 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | -0.008330 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.007144 |
|
||
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.009205 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.010618 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.019015 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006366 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011973 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019168 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006482 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.006590 |
|
||
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.009205 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.010618 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.019015 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.004703 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006731 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.015391 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004449 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.014020 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.008026 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.014429 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004116 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.005916 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.009308 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.010828 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004923 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005359 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011375 |
|
||
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004223 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005740 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006731 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.009308 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.010828 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011375 |
|
||
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004223 |
|
||
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005740 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.004703 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.014020 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.015391 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004449 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.008026 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.014429 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004116 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005916 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004923 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005359 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.008734 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.007063 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.006051 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020086 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.007401 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.008734 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.007063 |
|
||
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004645 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004952 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004430 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.006051 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020086 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.007401 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004952 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004430 |
|
||
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004645 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006384 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006384 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.004217 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | 0.009103 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.010985 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.006367 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | -0.005117 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.010342 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.005680 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.008945 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | 0.006203 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.017513 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.009565 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007910 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.004217 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.006203 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.010342 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005680 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007910 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.009103 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.008945 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.017513 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.009565 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010985 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006367 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.005117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.004096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1637 % / 1.0436 %
|
||
|
||
||T1||/||T2|| : 9.0457
|
||
|
||
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 | 6 | | 0.702821 |
|
||
| 3 2 | 1 1 | 4 | | -0.702821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009995 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | -0.004561 |
|
||
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.005485 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004766 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004561 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.006798 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.005485 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.005352 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004766 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005352 |
|
||
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.007222 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.008108 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.008108 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.006569 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.007377 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.013333 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.006673 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.020372 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.006658 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.008108 |
|
||
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.007222 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006569 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008108 |
|
||
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 133 | 0.005732 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.005306 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.006722 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004597 |
|
||
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.006722 |
|
||
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.006482 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004597 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004597 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004597 |
|
||
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.009791 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.012505 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.020342 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.007377 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.013333 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.020372 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006673 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.006658 |
|
||
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.009791 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012505 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.020342 |
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.006760 |
|
||
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.006773 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.005108 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.006773 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017780 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.004485 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015510 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.007713 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.014442 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.005797 |
|
||
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.006773 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.009056 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.010722 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.005007 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.005454 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.011317 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005886 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006773 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.009056 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.010722 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011317 |
|
||
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005886 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005108 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.015510 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.017780 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004485 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.007713 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.014442 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005797 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.005007 |
|
||
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.005454 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005454 |
|
||
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.005454 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.009064 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.007448 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005758 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020705 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.007431 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.009064 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.007448 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.005085 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004535 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.005758 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.020705 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.007431 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.005085 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | -0.004535 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.006633 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006633 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.005023 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.007650 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.010451 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.006489 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004399 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.009805 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.005230 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.010471 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.011091 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.020164 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.012244 |
|
||
| 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | -0.004668 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008408 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.005023 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.011091 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.009805 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005230 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008408 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.007650 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.010471 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.020164 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.012244 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010451 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006489 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.004399 |
|
||
| 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.004668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198789
|
||
|
||
|
||
Printed all double excitations greater than 0.004395
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.073443
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.008496 27.442584
|
||
2 1.073454 29.210175
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.565816192125794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6504 % / 99.3312 %
|
||
|
||
||T1||/||T2|| : 0.0136
|
||
|
||
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 | 6 | | -0.009574 |
|
||
| 3 2 | 1 1 | 4 | | 0.009574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.572888 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.777400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.002710
|
||
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1489 % / 0.8998 %
|
||
|
||
||T1||/||T2|| : 9.7136
|
||
|
||
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 | 6 | | 0.703337 |
|
||
| 3 2 | 1 1 | 4 | | 0.703337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004456 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004671 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004456 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005206 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004671 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005206 |
|
||
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006864 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007829 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005339 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010563 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006211 |
|
||
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004628 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006366 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011973 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.006482 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019168 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.006590 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005339 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010563 |
|
||
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004628 |
|
||
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006864 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006211 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007829 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.007144 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | -0.008330 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.007144 |
|
||
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.009205 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.010618 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.019015 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006366 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011973 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019168 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006482 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.006590 |
|
||
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.009205 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.010618 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.019015 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.004703 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006731 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.015391 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004449 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.014020 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.008026 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.014429 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004116 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.005916 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.009308 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.010828 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004923 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005359 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011375 |
|
||
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004223 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005740 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006731 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.009308 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.010828 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011375 |
|
||
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004223 |
|
||
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005740 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.004703 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.014020 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.015391 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004449 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.008026 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.014429 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004116 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005916 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004923 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005359 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.008734 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.007063 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.006051 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020086 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.007401 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.008734 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.007063 |
|
||
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004645 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004952 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004430 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.006051 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020086 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.007401 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004952 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004430 |
|
||
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004645 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006384 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006384 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.004217 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | 0.009103 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.010985 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.006367 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | -0.005117 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.010342 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.005680 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.008945 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | 0.006203 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.017513 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.009565 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007910 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.004217 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.006203 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.010342 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005680 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007910 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.009103 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.008945 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.017513 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.009565 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010985 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006367 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.005117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.004096
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.008496
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.009856 27.479570
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.009856
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.009828 27.478811
|
||
|
||
Converged root to diff. 0.000028 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.629442640150955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6511 % / 99.3303 %
|
||
|
||
||T1||/||T2|| : 0.0136
|
||
|
||
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 | 6 | | -0.009630 |
|
||
| 3 2 | 1 1 | 4 | | 0.009630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.573630 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.776774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.002726
|
||
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
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= 0.892828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7011718105 19.0798555317
|
||
2 0.8458941002 23.0179493613
|
||
3 0.8891601481 24.1952784142
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.938098593565144
|
||
@@ 5 2 -107.793376303835316
|
||
@@ 5 3 -107.750110255925293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3220 %
|
||
|
||
Double Excitation Contribution : 3.6780 %
|
||
|
||
||T1||/||T2|| : 5.1175
|
||
|
||
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 | 19 | | 0.686771 |
|
||
| 7 3 | 1 1 | 22 | | -0.686771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079719 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196288
|
||
|
||
Printed all double excitations greater than 0.038356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5369 %
|
||
|
||
Double Excitation Contribution : 4.4631 %
|
||
|
||
||T1||/||T2|| : 4.6266
|
||
|
||
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 | 31 | | -0.215633 |
|
||
| 5 1 | 1 3 | 13 | | 0.577171 |
|
||
| 6 2 | 1 1 | 19 | | -0.531752 |
|
||
| 7 3 | 1 1 | 22 | | -0.531752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.042411 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.050344 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.069391 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.069391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195486
|
||
|
||
Printed all double excitations greater than 0.042252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8989 %
|
||
|
||
Double Excitation Contribution : 5.1011 %
|
||
|
||
||T1||/||T2|| : 4.3132
|
||
|
||
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 | 30 | | 0.281134 |
|
||
| 5 1 | 1 3 | 13 | | 0.730472 |
|
||
| 6 2 | 1 1 | 19 | | 0.388140 |
|
||
| 7 3 | 1 1 | 22 | | 0.388140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.059721 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.045267 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.066226 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.075704 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.075704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.194832
|
||
|
||
Printed all double excitations greater than 0.045171
|
||
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= 0.889160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.701177 19.080005
|
||
2 0.845897 23.018029
|
||
3 0.889162 24.195332
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -107.750108304933647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3220 %
|
||
|
||
Double Excitation Contribution : 3.6780 %
|
||
|
||
||T1||/||T2|| : 5.1175
|
||
|
||
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 | 19 | | 0.686771 |
|
||
| 7 3 | 1 1 | 22 | | -0.686771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079719 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196288
|
||
|
||
Printed all double excitations greater than 0.038356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5368 %
|
||
|
||
Double Excitation Contribution : 4.4632 %
|
||
|
||
||T1||/||T2|| : 4.6266
|
||
|
||
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 | 31 | | -0.215620 |
|
||
| 5 1 | 1 3 | 13 | | 0.577233 |
|
||
| 6 2 | 1 1 | 19 | | -0.531719 |
|
||
| 7 3 | 1 1 | 22 | | -0.531719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.042416 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.050350 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.069389 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.069389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195486
|
||
|
||
Printed all double excitations greater than 0.042253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8990 %
|
||
|
||
Double Excitation Contribution : 5.1010 %
|
||
|
||
||T1||/||T2|| : 4.3132
|
||
|
||
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 | 30 | | 0.281129 |
|
||
| 5 1 | 1 3 | 13 | | 0.730425 |
|
||
| 6 2 | 1 1 | 19 | | 0.388183 |
|
||
| 7 3 | 1 1 | 22 | | 0.388183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.059718 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.045264 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.066222 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.075702 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.075702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.194832
|
||
|
||
Printed all double excitations greater than 0.045171
|
||
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= 0.845897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.701248 19.081916
|
||
2 0.845948 23.019427
|
||
|
||
Converged root to diff. -0.000051 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.793322007226550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3306 %
|
||
|
||
Double Excitation Contribution : 3.6694 %
|
||
|
||
||T1||/||T2|| : 5.1237
|
||
|
||
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 | 19 | | 0.686800 |
|
||
| 7 3 | 1 1 | 22 | | -0.686800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079527 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196296
|
||
|
||
Printed all double excitations greater than 0.038311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5469 %
|
||
|
||
Double Excitation Contribution : 4.4531 %
|
||
|
||
||T1||/||T2|| : 4.6321
|
||
|
||
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 | 31 | | -0.215624 |
|
||
| 5 1 | 1 3 | 13 | | 0.577884 |
|
||
| 6 2 | 1 1 | 19 | | -0.531407 |
|
||
| 7 3 | 1 1 | 22 | | -0.531407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.042423 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.050340 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.069163 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.069163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195496
|
||
|
||
Printed all double excitations greater than 0.042205
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.701248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.701468 19.087902
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.701468
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.701467 19.087894
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -107.937803193734339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3562 %
|
||
|
||
Double Excitation Contribution : 3.6438 %
|
||
|
||
||T1||/||T2|| : 5.1423
|
||
|
||
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 | 19 | | 0.686891 |
|
||
| 7 3 | 1 1 | 22 | | -0.686891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078938 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196322
|
||
|
||
Printed all double excitations greater than 0.038178
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
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= 0.810452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6139096376 16.7053310200
|
||
2 0.6578322005 17.9005247548
|
||
3 0.8100027560 22.0412962046
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.025360766391159
|
||
@@ 5 2 -107.981438203480749
|
||
@@ 5 3 -107.829267648030054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1364 % / 0.4163 %
|
||
|
||
||T1||/||T2|| : 13.4140
|
||
|
||
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 | 19 | | 0.686243 |
|
||
| 7 3 | 1 1 | 22 | | 0.686243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.004167 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.004167 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003078 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003196 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003078 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003196 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004553 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004565 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.006025 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009825 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003063 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003411 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013461 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010588 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005925 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004845 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007708 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005052 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003504 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004506 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005036 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008157 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003510 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003065 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004553 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004565 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006025 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.009825 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003504 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004506 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005036 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008157 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.007852 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003091 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003063 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003411 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007175 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010588 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004575 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003065 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003510 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.008584 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013461 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.005925 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004845 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007708 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005052 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003277 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003277 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004074 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005027 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004074 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005027 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011259 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011259 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003484 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003484 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006566 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005104 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003070 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003151 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004064 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004358 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004883 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004486 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004198 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004354 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007893 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007893 |
|
||
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003006 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003289 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003080 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003514 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003124 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003670 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003965 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006751 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.006443 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009069 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003595 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004974 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004385 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009810 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003273 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009810 |
|
||
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003273 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003420 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007540 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005323 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011259 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011259 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003484 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006566 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005104 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003070 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003151 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004064 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007893 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004358 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004883 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004486 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004198 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004354 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003484 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007893 |
|
||
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003006 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003289 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003080 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003514 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003670 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006443 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009069 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004385 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003965 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006751 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009810 |
|
||
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003273 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003595 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004974 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003124 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007540 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009810 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003273 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003420 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005323 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004565 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004565 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007175 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.007852 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004575 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.008584 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.199447
|
||
|
||
|
||
Printed all double excitations greater than 0.002974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 0.4728 %
|
||
|
||
||T1||/||T2|| : 13.0387
|
||
|
||
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 | 19 | | -0.692050 |
|
||
| 7 3 | 1 1 | 22 | | 0.692050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003403 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003403 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003256 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.003194 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003256 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003194 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004716 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004665 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006370 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.010937 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003613 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013704 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.008578 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011019 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.008517 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005403 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006719 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005475 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003906 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004137 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004965 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007955 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003140 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003435 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.010296 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005557 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003768 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004716 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004665 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006370 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.010937 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003906 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004137 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004965 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007955 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004088 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.010296 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003768 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003613 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008434 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008578 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003472 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005557 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003140 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003435 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003425 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011019 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013704 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.008517 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005403 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006719 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005475 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003196 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003196 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003724 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004759 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003724 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004759 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003082 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011488 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.006671 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003431 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006472 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.005333 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003311 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003460 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004184 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004646 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.005025 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004573 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004287 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004289 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007961 |
|
||
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.003315 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.003370 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003137 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.003435 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003555 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004274 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005462 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003961 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006916 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.006582 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010197 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.004076 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005365 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004024 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003444 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009580 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003161 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003239 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003897 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005235 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.006671 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003082 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011488 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003431 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006472 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005333 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003311 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003460 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004184 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004646 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.005025 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004573 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004287 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004289 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007961 |
|
||
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003315 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003370 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004274 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003137 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003435 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003555 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005462 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003897 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006582 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.010197 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004024 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003961 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006916 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.004076 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005365 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003444 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009580 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003161 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003239 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005235 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004602 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006907 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003129 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.005138 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003349 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006657 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003257 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004602 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006907 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003129 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.005138 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008434 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004088 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003257 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003472 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003425 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003349 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199414
|
||
|
||
|
||
Printed all double excitations greater than 0.003059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1902 % / 0.9048 %
|
||
|
||
||T1||/||T2|| : 9.5039
|
||
|
||
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 | 30 | | 0.368818 |
|
||
| 5 1 | 1 3 | 13 | | 0.893507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.021743 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.029986 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.029986 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.023547 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.023547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198902
|
||
|
||
|
||
Printed all double excitations greater than 0.020928
|
||
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= 0.810003
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.613910 16.705333
|
||
2 0.657832 17.900529
|
||
3 0.810002 22.041287
|
||
|
||
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 -107.829267997205747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1364 % / 0.4163 %
|
||
|
||
||T1||/||T2|| : 13.4140
|
||
|
||
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 | 19 | | 0.686243 |
|
||
| 7 3 | 1 1 | 22 | | 0.686243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.004167 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.004167 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003078 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003196 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003078 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003196 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004553 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004565 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.006025 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009825 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003063 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003411 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013461 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010588 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005925 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004845 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007708 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005052 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003504 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004506 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005036 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008157 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003510 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003065 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004553 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004565 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006025 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.009825 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003504 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004506 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005036 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008157 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.007852 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003091 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003063 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003411 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007175 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010588 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004575 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003065 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003510 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.008584 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013461 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.005925 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004845 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007708 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005052 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003277 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003277 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004074 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005027 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004074 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005027 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011259 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011259 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003484 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003484 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006566 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005104 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003070 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003151 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004064 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004358 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004883 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004486 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004198 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004354 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007893 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007893 |
|
||
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003006 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003289 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003080 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003514 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003124 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003670 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003965 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006751 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.006443 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009069 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003595 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004974 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004385 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009810 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003273 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009810 |
|
||
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003273 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003420 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007540 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005323 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011259 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011259 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003484 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006566 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005104 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003070 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003151 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004064 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007893 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004358 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004883 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004486 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004198 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004354 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003484 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007893 |
|
||
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003006 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003289 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003080 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003514 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003670 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006443 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009069 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004385 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003965 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006751 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009810 |
|
||
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003273 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003595 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004974 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003124 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007540 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009810 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003273 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003420 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005323 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004565 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004565 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007175 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.007852 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004575 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.008584 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.199447
|
||
|
||
|
||
Printed all double excitations greater than 0.002974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 0.4728 %
|
||
|
||
||T1||/||T2|| : 13.0387
|
||
|
||
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 | 19 | | -0.692050 |
|
||
| 7 3 | 1 1 | 22 | | 0.692050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003403 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003403 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003256 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.003194 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003256 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003194 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004716 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004665 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006370 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.010937 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003613 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013704 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.008578 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011019 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.008517 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005403 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006719 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005475 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003906 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004137 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004965 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007955 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003140 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003435 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.010296 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005557 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003768 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004716 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004665 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006370 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.010937 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003906 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004137 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004965 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007955 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004088 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.010296 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003768 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003613 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008434 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008578 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003472 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005557 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003140 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003435 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003425 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011019 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013704 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.008517 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005403 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006719 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005475 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003196 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003196 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003724 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004759 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003724 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004759 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003082 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011488 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.006671 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003431 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006472 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.005333 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003311 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003460 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004184 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004646 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.005025 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004573 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004287 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004289 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007961 |
|
||
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.003315 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.003370 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003137 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.003435 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003555 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004274 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005462 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003961 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006916 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.006582 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010197 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.004076 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005365 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004024 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003444 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009580 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003161 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003239 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003897 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005235 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.006671 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003082 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011488 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003431 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006472 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005333 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003311 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003460 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004184 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004646 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.005025 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004573 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004287 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004289 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007961 |
|
||
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003315 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003370 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004274 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003137 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003435 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003555 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005462 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003897 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006582 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.010197 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004024 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003961 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006916 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.004076 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005365 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003444 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009580 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003161 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003239 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005235 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004602 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006907 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003129 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.005138 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003349 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006657 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003257 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004602 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006907 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003129 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.005138 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008434 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004088 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003257 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003472 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003425 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003349 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199414
|
||
|
||
|
||
Printed all double excitations greater than 0.003059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1902 % / 0.9048 %
|
||
|
||
||T1||/||T2|| : 9.5039
|
||
|
||
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 | 30 | | 0.368818 |
|
||
| 5 1 | 1 3 | 13 | | 0.893507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.021743 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.029986 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.029986 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.023547 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.023547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198902
|
||
|
||
|
||
Printed all double excitations greater than 0.020928
|
||
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= 0.657832
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.613980 16.707252
|
||
2 0.657934 17.903288
|
||
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= 0.657934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.613980 16.707252
|
||
2 0.657934 17.903287
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.981336682412547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1359 % / 0.4151 %
|
||
|
||
||T1||/||T2|| : 13.4342
|
||
|
||
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 | 19 | | 0.686249 |
|
||
| 7 3 | 1 1 | 22 | | 0.686249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.004163 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.004163 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003075 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003195 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003075 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003195 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004537 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004561 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005996 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009786 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003063 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003410 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013425 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010554 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005904 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004842 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007693 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005049 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003493 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004494 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005028 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008145 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003513 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003067 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004537 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004561 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005996 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.009786 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003493 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004494 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005028 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008145 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.007832 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003090 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003063 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003410 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007142 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010554 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004573 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003067 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003513 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.008583 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013425 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.005904 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004842 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007693 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005049 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003275 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003275 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004070 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005028 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004070 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005028 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011250 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011250 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003483 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003483 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006551 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005098 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003065 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003148 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004064 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004352 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004875 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004482 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004187 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004353 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007888 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007888 |
|
||
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.002996 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003280 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003077 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003515 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003123 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003669 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003960 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006747 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.006414 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009049 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003584 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004970 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004381 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009804 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003272 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009804 |
|
||
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003272 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003419 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007536 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005323 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011250 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011250 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003483 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006551 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005098 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003065 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003148 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004064 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007888 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004352 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004875 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004482 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004187 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004353 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003483 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007888 |
|
||
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.002996 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003280 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003077 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003515 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003669 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006414 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009049 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004381 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003960 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006747 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009804 |
|
||
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003272 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003584 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004970 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003123 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007536 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009804 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003272 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003419 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005323 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004561 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004561 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007142 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.007832 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004573 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.008583 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.002969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4170 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1116 % / 0.4715 %
|
||
|
||
||T1||/||T2|| : 13.0581
|
||
|
||
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 | 19 | | -0.692060 |
|
||
| 7 3 | 1 1 | 22 | | 0.692060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003399 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003399 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003254 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.003193 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003254 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003193 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004701 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004659 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006337 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.010899 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003612 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013666 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.008540 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011019 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.008492 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005400 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006705 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005471 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003896 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004126 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004957 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007945 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003129 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003437 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.010279 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005556 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003768 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004701 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004659 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006337 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.010899 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003896 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004126 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004957 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007945 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004077 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.010279 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003768 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003612 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008401 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008540 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003473 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005556 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003129 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003437 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003419 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011019 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013666 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.008492 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005400 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006705 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005471 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003192 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003192 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003722 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004760 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003722 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004760 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003075 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011478 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.006664 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003431 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006459 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.005328 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003305 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003458 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004183 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004639 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.005018 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004569 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004276 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004288 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007956 |
|
||
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.003306 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.003360 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003134 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.003435 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003554 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004270 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005460 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003958 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006911 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.006553 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010173 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.004066 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005360 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004021 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003441 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009574 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003160 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003238 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003897 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005234 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.006664 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003075 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011478 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003431 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006459 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005328 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003305 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003458 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004183 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004639 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.005018 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004569 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004276 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004288 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007956 |
|
||
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003306 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003360 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004270 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003134 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003435 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003554 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005460 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003897 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006553 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.010173 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004021 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003958 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006911 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.004066 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005360 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003441 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009574 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003160 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003238 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005234 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004598 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006901 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003128 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.005134 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003347 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006654 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003255 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004598 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006901 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003128 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.005134 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008401 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004077 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003255 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003473 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003419 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003347 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199416
|
||
|
||
|
||
Printed all double excitations greater than 0.003054
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.613980
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614002 16.707839
|
||
|
||
Converged root to diff. -0.000022 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.025268602486378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4497 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1358 % / 0.4145 %
|
||
|
||
||T1||/||T2|| : 13.4436
|
||
|
||
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 | 19 | | 0.686236 |
|
||
| 7 3 | 1 1 | 22 | | 0.686236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.004163 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.004163 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003076 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003196 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003076 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003196 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004536 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004561 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005972 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009757 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003064 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003411 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013405 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010536 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005886 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004841 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007692 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005049 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003495 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004496 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005025 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008142 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003513 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003066 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004536 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004561 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005972 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.009757 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003495 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004496 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005025 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008142 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.007832 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003090 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003064 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003411 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007122 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010536 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004572 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003066 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003513 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.008584 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013405 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.005886 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004841 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007692 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005049 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003273 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003273 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004071 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005028 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004071 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005028 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011248 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011248 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003481 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003481 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006542 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005094 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003062 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003149 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004063 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004344 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004877 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004482 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004181 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004354 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007884 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007884 |
|
||
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.002990 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003275 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003075 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003515 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003123 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003670 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003959 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006742 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.006394 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009027 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003581 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004963 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004383 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009802 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003271 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009802 |
|
||
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003271 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003419 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007537 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005322 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011248 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011248 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003481 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006542 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005094 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003062 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003149 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004063 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007884 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004344 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004877 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004482 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004181 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004354 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003481 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007884 |
|
||
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.002990 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003275 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003075 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003515 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003670 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006394 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009027 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004383 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003959 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006742 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009802 |
|
||
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003271 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003581 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004963 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003123 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007537 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009802 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003271 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003419 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005322 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004561 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004561 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007122 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.007832 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004572 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.008584 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.199449
|
||
|
||
|
||
Printed all double excitations greater than 0.002967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.062602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5589582594 15.2100279538
|
||
2 0.9720034027 26.4495580445
|
||
3 1.0591724951 28.8215497093
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.080312144631918
|
||
@@ 6 2 -107.667267001320852
|
||
@@ 6 3 -107.580097908911512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5334 %
|
||
|
||
Double Excitation Contribution : 5.4666 %
|
||
|
||
||T1||/||T2|| : 4.1585
|
||
|
||
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 | 7 | | 0.961618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.048291 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.136345 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088866 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050107 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.048251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.194457
|
||
|
||
Printed all double excitations greater than 0.046762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3127 %
|
||
|
||
Double Excitation Contribution : 5.6873 %
|
||
|
||
||T1||/||T2|| : 4.0722
|
||
|
||
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 | 19 | | 0.966527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.087234 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.092318 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.062946 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.073527 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.052953 |
|
||
| 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.048323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.194229
|
||
|
||
Printed all double excitations greater than 0.047696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2043 %
|
||
|
||
Double Excitation Contribution : 5.7957 %
|
||
|
||
||T1||/||T2|| : 4.0316
|
||
|
||
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 | 10 | | 0.966556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.064819 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.063552 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.073490 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.059280 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.052151 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.092384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.194118
|
||
|
||
Printed all double excitations greater than 0.048149
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.059172
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.558957 15.209999
|
||
2 0.972003 26.449541
|
||
3 1.059177 28.821665
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.580093685157394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5334 %
|
||
|
||
Double Excitation Contribution : 5.4666 %
|
||
|
||
||T1||/||T2|| : 4.1585
|
||
|
||
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 | 7 | | 0.961618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.048291 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.136345 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088866 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050107 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.048251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.194457
|
||
|
||
Printed all double excitations greater than 0.046762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3127 %
|
||
|
||
Double Excitation Contribution : 5.6873 %
|
||
|
||
||T1||/||T2|| : 4.0722
|
||
|
||
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 | 19 | | 0.966527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.087235 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.092319 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.062945 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.073525 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.052952 |
|
||
| 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.048324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.194229
|
||
|
||
Printed all double excitations greater than 0.047696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2051 %
|
||
|
||
Double Excitation Contribution : 5.7949 %
|
||
|
||
||T1||/||T2|| : 4.0319
|
||
|
||
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 | 10 | | 0.966560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.064815 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.063550 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.073482 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.059277 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.052147 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.092374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.194119
|
||
|
||
Printed all double excitations greater than 0.048145
|
||
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= 0.972003
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.558957 15.209991
|
||
2 0.972016 26.449891
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.667254772251127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5564 %
|
||
|
||
Double Excitation Contribution : 5.4436 %
|
||
|
||
||T1||/||T2|| : 4.1678
|
||
|
||
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 | 7 | | 0.961742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.048246 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.135964 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088573 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050006 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.048133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.194480
|
||
|
||
Printed all double excitations greater than 0.046663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3384 %
|
||
|
||
Double Excitation Contribution : 5.6616 %
|
||
|
||
||T1||/||T2|| : 4.0820
|
||
|
||
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 | 19 | | 0.966670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.086959 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.091999 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.062815 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.073282 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.052823 |
|
||
| 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.048182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.194256
|
||
|
||
Printed all double excitations greater than 0.047588
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.558957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.558978 15.210567
|
||
|
||
Converged root to diff. -0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.080292351430856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6499 %
|
||
|
||
Double Excitation Contribution : 5.3501 %
|
||
|
||
||T1||/||T2|| : 4.2061
|
||
|
||
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 | 7 | | 0.962236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.048017 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.134379 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.087419 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.049653 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.047586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194576
|
||
|
||
Printed all double excitations greater than 0.046261
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.048405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4961822278 13.5018052397
|
||
2 0.9548382258 25.9824698217
|
||
3 1.0456508654 28.4536074466
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.143088176196699
|
||
@@ 6 2 -107.684432178188572
|
||
@@ 6 3 -107.593619538674915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2200 % / 0.8994 %
|
||
|
||
||T1||/||T2|| : 9.3988
|
||
|
||
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 | 7 | | 0.979788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025964 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.048025 |
|
||
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022050 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023944 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026616 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2012 % / 1.2505 %
|
||
|
||
||T1||/||T2|| : 8.2391
|
||
|
||
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 | 19 | | 0.975092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.024155 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.044575 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044574 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.029865 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.029603 |
|
||
| 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.026096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198543
|
||
|
||
|
||
Printed all double excitations greater than 0.024098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2713 % / 1.4230 %
|
||
|
||
||T1||/||T2|| : 7.6171
|
||
|
||
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 | 10 | | 0.979718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029012 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.037545 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.038484 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.031967 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.026429 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.032629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198298
|
||
|
||
|
||
Printed all double excitations greater than 0.026033
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.045651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496180 13.501748
|
||
2 0.954835 25.982395
|
||
3 1.045650 28.453574
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.593620755392493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2200 % / 0.8994 %
|
||
|
||
||T1||/||T2|| : 9.3988
|
||
|
||
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 | 7 | | 0.979788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025964 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.048025 |
|
||
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022050 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023944 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026616 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2012 % / 1.2505 %
|
||
|
||
||T1||/||T2|| : 8.2391
|
||
|
||
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 | 19 | | 0.975093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.024155 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.044575 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044574 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.029865 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.029603 |
|
||
| 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.026096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198543
|
||
|
||
|
||
Printed all double excitations greater than 0.024098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2713 % / 1.4230 %
|
||
|
||
||T1||/||T2|| : 7.6172
|
||
|
||
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 | 10 | | 0.979719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029013 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.037545 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.038484 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.031967 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.026429 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.032629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198298
|
||
|
||
|
||
Printed all double excitations greater than 0.026033
|
||
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= 0.954835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496197 13.502208
|
||
2 0.954847 25.982712
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.684423263378719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2192 % / 0.8961 %
|
||
|
||
||T1||/||T2|| : 9.4163
|
||
|
||
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 | 7 | | 0.979815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025893 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.047884 |
|
||
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022027 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023899 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026525 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198882
|
||
|
||
|
||
Printed all double excitations greater than 0.021121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2002 % / 1.2455 %
|
||
|
||
||T1||/||T2|| : 8.2564
|
||
|
||
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 | 19 | | 0.975146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.024069 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.044443 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044434 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.029792 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.029547 |
|
||
| 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.026032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198549
|
||
|
||
|
||
Printed all double excitations greater than 0.024048
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.496197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496289 13.504720
|
||
|
||
Converged root to diff. -0.000092 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.142981050363787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2159 % / 0.8818 %
|
||
|
||
||T1||/||T2|| : 9.4923
|
||
|
||
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 | 7 | | 0.979930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025591 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.047265 |
|
||
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.021914 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023716 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026151 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.021800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198899
|
||
|
||
|
||
Printed all double excitations greater than 0.020954
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.062602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5589582594 15.2100279538
|
||
2 0.9720034027 26.4495580445
|
||
3 1.0591724951 28.8215497093
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.080312144631918
|
||
@@ 7 2 -107.667267001320852
|
||
@@ 7 3 -107.580097908911512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5334 %
|
||
|
||
Double Excitation Contribution : 5.4666 %
|
||
|
||
||T1||/||T2|| : 4.1585
|
||
|
||
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 | 7 | | 0.961618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.136345 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088866 |
|
||
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.048291 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050107 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.048251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.194457
|
||
|
||
Printed all double excitations greater than 0.046762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3127 %
|
||
|
||
Double Excitation Contribution : 5.6873 %
|
||
|
||
||T1||/||T2|| : 4.0722
|
||
|
||
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 | 19 | | 0.966527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.087234 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.092318 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.062946 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.073527 |
|
||
| 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.048323 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.052953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.194229
|
||
|
||
Printed all double excitations greater than 0.047696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2043 %
|
||
|
||
Double Excitation Contribution : 5.7957 %
|
||
|
||
||T1||/||T2|| : 4.0316
|
||
|
||
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 | 11 | | 0.966556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.064819 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.063552 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.073490 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.052151 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.059280 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.092384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.194118
|
||
|
||
Printed all double excitations greater than 0.048149
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.059172
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.558957 15.209999
|
||
2 0.972003 26.449541
|
||
3 1.059177 28.821665
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.580093685157394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5334 %
|
||
|
||
Double Excitation Contribution : 5.4666 %
|
||
|
||
||T1||/||T2|| : 4.1585
|
||
|
||
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 | 7 | | 0.961618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.136345 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088866 |
|
||
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.048291 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050107 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.048251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.194457
|
||
|
||
Printed all double excitations greater than 0.046762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3127 %
|
||
|
||
Double Excitation Contribution : 5.6873 %
|
||
|
||
||T1||/||T2|| : 4.0722
|
||
|
||
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 | 19 | | 0.966527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.087235 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.092319 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.062945 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.073525 |
|
||
| 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.048324 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.052952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.194229
|
||
|
||
Printed all double excitations greater than 0.047696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2051 %
|
||
|
||
Double Excitation Contribution : 5.7949 %
|
||
|
||
||T1||/||T2|| : 4.0319
|
||
|
||
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 | 11 | | 0.966560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.064815 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.063550 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.073482 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.052147 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.059277 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.092374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.194119
|
||
|
||
Printed all double excitations greater than 0.048145
|
||
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= 0.972003
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.558957 15.209991
|
||
2 0.972016 26.449891
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.667254772251127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5564 %
|
||
|
||
Double Excitation Contribution : 5.4436 %
|
||
|
||
||T1||/||T2|| : 4.1678
|
||
|
||
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 | 7 | | 0.961742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.135964 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088573 |
|
||
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.048246 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050006 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.048133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.194480
|
||
|
||
Printed all double excitations greater than 0.046663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3384 %
|
||
|
||
Double Excitation Contribution : 5.6616 %
|
||
|
||
||T1||/||T2|| : 4.0820
|
||
|
||
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 | 19 | | 0.966670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.086959 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.091999 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.062815 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.073282 |
|
||
| 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.048182 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.052823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.194256
|
||
|
||
Printed all double excitations greater than 0.047588
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.558957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.558978 15.210567
|
||
|
||
Converged root to diff. -0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.080292351430856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6499 %
|
||
|
||
Double Excitation Contribution : 5.3501 %
|
||
|
||
||T1||/||T2|| : 4.2061
|
||
|
||
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 | 7 | | 0.962236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.134379 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.087419 |
|
||
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.048017 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.049653 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.047586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194576
|
||
|
||
Printed all double excitations greater than 0.046261
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.048405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4961822278 13.5018052397
|
||
2 0.9548382258 25.9824698217
|
||
3 1.0456508654 28.4536074466
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.143088176196699
|
||
@@ 7 2 -107.684432178188572
|
||
@@ 7 3 -107.593619538674915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2200 % / 0.8994 %
|
||
|
||
||T1||/||T2|| : 9.3988
|
||
|
||
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 | 7 | | 0.979788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022050 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025964 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026616 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.048025 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023944 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2012 % / 1.2505 %
|
||
|
||
||T1||/||T2|| : 8.2391
|
||
|
||
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 | 19 | | 0.975092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.024155 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.044575 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044574 |
|
||
| 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.026096 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.029865 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.029603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198543
|
||
|
||
|
||
Printed all double excitations greater than 0.024098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2713 % / 1.4230 %
|
||
|
||
||T1||/||T2|| : 7.6171
|
||
|
||
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 | 11 | | 0.979718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029012 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.037545 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.038484 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.026429 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.031967 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.032629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198298
|
||
|
||
|
||
Printed all double excitations greater than 0.026033
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.045651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496180 13.501748
|
||
2 0.954835 25.982395
|
||
3 1.045650 28.453574
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.593620755392493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2200 % / 0.8994 %
|
||
|
||
||T1||/||T2|| : 9.3988
|
||
|
||
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 | 7 | | 0.979788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022050 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025964 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026616 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.048025 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023944 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2012 % / 1.2505 %
|
||
|
||
||T1||/||T2|| : 8.2391
|
||
|
||
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 | 19 | | 0.975093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.024155 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.044575 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044574 |
|
||
| 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.026096 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.029865 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.029603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198543
|
||
|
||
|
||
Printed all double excitations greater than 0.024098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2713 % / 1.4230 %
|
||
|
||
||T1||/||T2|| : 7.6172
|
||
|
||
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 | 11 | | 0.979719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029013 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.037545 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.038484 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.026429 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.031967 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.032629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198298
|
||
|
||
|
||
Printed all double excitations greater than 0.026033
|
||
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= 0.954835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496197 13.502208
|
||
2 0.954847 25.982712
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.684423263378719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2192 % / 0.8961 %
|
||
|
||
||T1||/||T2|| : 9.4163
|
||
|
||
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 | 7 | | 0.979815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022027 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025893 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026525 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.047884 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023899 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198882
|
||
|
||
|
||
Printed all double excitations greater than 0.021121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2002 % / 1.2455 %
|
||
|
||
||T1||/||T2|| : 8.2564
|
||
|
||
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 | 19 | | 0.975146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.024069 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.044443 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044434 |
|
||
| 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.026032 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.029792 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.029547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198549
|
||
|
||
|
||
Printed all double excitations greater than 0.024048
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.496197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496289 13.504720
|
||
|
||
Converged root to diff. -0.000092 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.142981050363787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2159 % / 0.8818 %
|
||
|
||
||T1||/||T2|| : 9.4923
|
||
|
||
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 | 7 | | 0.979930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.021914 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025591 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026151 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.047265 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023716 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.021800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198899
|
||
|
||
|
||
Printed all double excitations greater than 0.020954
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
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= 1.292309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6948384280 18.9075154281
|
||
2 0.7004205457 19.0594125771
|
||
3 1.2023678903 32.7180946257
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.944431976029975
|
||
@@ 8 2 -107.938849858347012
|
||
@@ 8 3 -107.436902513691578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8406 %
|
||
|
||
Double Excitation Contribution : 2.1594 %
|
||
|
||
||T1||/||T2|| : 6.7312
|
||
|
||
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 | 7 | | -0.690274 |
|
||
| 7 2 | 1 1 | 4 | | 0.690274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006521 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006521 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006255 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006095 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006255 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006095 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013389 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.010322 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010798 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017567 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013357 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.010497 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008524 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.007555 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010366 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008524 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013389 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.010322 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017567 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010798 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013357 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.007555 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010366 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.010497 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007025 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009108 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007025 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009108 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.006282 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.006282 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022358 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022358 |
|
||
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.006139 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012843 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.010937 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008336 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015851 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.009049 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.010027 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009285 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008790 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008285 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.006139 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015851 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | 0.006959 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.007988 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008449 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006455 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010806 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010806 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008449 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019711 |
|
||
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006408 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019711 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006408 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011120 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022358 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022358 |
|
||
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.006139 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.006139 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012843 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.010937 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008336 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.009049 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.010027 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009285 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008790 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008285 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015851 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015851 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | -0.006959 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.007988 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008449 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006455 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008449 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019711 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006408 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010806 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010806 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019711 |
|
||
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006408 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011120 |
|
||
| 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | -0.006003 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013389 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.018931 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.008993 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013357 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008291 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.023307 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015677 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.010322 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | 0.007363 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.018429 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.014452 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013531 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010539 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.026386 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015762 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.010826 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.017394 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.010322 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | -0.007363 |
|
||
| 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | 0.006003 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.018931 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.008993 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.026386 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013389 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015762 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.023307 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.018429 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.017394 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013531 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010539 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.010826 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013357 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.014452 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008291 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197829
|
||
|
||
Printed all double excitations greater than 0.005878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2319 %
|
||
|
||
Double Excitation Contribution : 3.7681 %
|
||
|
||
||T1||/||T2|| : 5.0536
|
||
|
||
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 | 7 | | 0.686450 |
|
||
| 7 2 | 1 1 | 4 | | 0.686450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081811 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196196
|
||
|
||
Printed all double excitations greater than 0.038823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0114 %
|
||
|
||
Double Excitation Contribution : 99.9886 %
|
||
|
||
||T1||/||T2|| : 0.0107
|
||
|
||
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 | 7 | | -0.006393 |
|
||
| 6 3 | 2 1 | 8 | | -0.004017 |
|
||
| 7 2 | 1 1 | 4 | | 0.006393 |
|
||
| 7 2 | 2 1 | 5 | | 0.004017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.672940 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.672940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.002135
|
||
|
||
Printed all double excitations greater than 0.199989
|
||
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= 1.202368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.694939 18.910241
|
||
2 0.700609 19.064545
|
||
3 1.204647 32.780125
|
||
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= 1.204647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.694937 18.910185
|
||
2 0.700605 19.064430
|
||
3 1.204592 32.778624
|
||
|
||
Converged root to diff. 0.000055 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.434678106925432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8450 %
|
||
|
||
Double Excitation Contribution : 2.1550 %
|
||
|
||
||T1||/||T2|| : 6.7382
|
||
|
||
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 | 7 | | -0.690293 |
|
||
| 7 2 | 1 1 | 4 | | 0.690293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006515 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006515 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006253 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006095 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006253 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006095 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013380 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.010315 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010800 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017564 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013352 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.010490 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008526 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.007551 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010366 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008526 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013380 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.010315 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017564 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010800 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013352 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.007551 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010366 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.010490 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007023 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009109 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007023 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009109 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.006276 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.006276 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022344 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022344 |
|
||
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.006139 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012820 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.010929 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008335 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015843 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.009031 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.010016 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009280 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008771 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008282 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.006139 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015843 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | 0.006936 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.007974 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008445 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006450 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010804 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010804 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008445 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019703 |
|
||
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006406 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019703 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006406 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011120 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022344 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022344 |
|
||
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.006139 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.006139 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012820 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.010929 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008335 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.009031 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.010016 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009280 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008771 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008282 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015843 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015843 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | -0.006936 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.007974 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008445 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006450 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008445 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019703 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006406 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010804 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010804 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019703 |
|
||
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006406 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011120 |
|
||
| 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | -0.005997 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013380 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.018869 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009001 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013352 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008273 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.023236 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015658 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.010315 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | 0.007363 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.018376 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.014428 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013508 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010532 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.026318 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015765 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.010820 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.017368 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.010315 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | -0.007363 |
|
||
| 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | 0.005997 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.018869 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009001 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.026318 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013380 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015765 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.023236 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.018376 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.017368 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013508 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010532 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.010820 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013352 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.014428 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008273 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197833
|
||
|
||
Printed all double excitations greater than 0.005872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2550 %
|
||
|
||
Double Excitation Contribution : 3.7450 %
|
||
|
||
||T1||/||T2|| : 5.0697
|
||
|
||
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 | 7 | | 0.686531 |
|
||
| 7 2 | 1 1 | 4 | | 0.686531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081278 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196219
|
||
|
||
Printed all double excitations greater than 0.038704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0115 %
|
||
|
||
Double Excitation Contribution : 99.9885 %
|
||
|
||
||T1||/||T2|| : 0.0107
|
||
|
||
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 | 7 | | -0.006257 |
|
||
| 6 3 | 2 1 | 8 | | -0.004303 |
|
||
| 7 2 | 1 1 | 4 | | 0.006257 |
|
||
| 7 2 | 2 1 | 5 | | 0.004303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.672752 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.672752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.002148
|
||
|
||
Printed all double excitations greater than 0.199988
|
||
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= 0.700605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.695426 18.923518
|
||
2 0.701469 19.087933
|
||
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= 0.701469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.695426 18.923500
|
||
2 0.701468 19.087902
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -107.937802893519475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8665 %
|
||
|
||
Double Excitation Contribution : 2.1335 %
|
||
|
||
||T1||/||T2|| : 6.7728
|
||
|
||
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 | 7 | | -0.690363 |
|
||
| 7 2 | 1 1 | 4 | | 0.690363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006485 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006485 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006244 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006098 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006244 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006098 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013341 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.010272 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010815 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017553 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013321 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.010474 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008535 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.007549 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010366 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008535 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013341 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.010272 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017553 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010815 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013321 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.007549 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010366 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.010474 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007014 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009117 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007014 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009117 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.006237 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.006237 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022295 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022295 |
|
||
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.006137 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012699 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.010882 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008325 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015802 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008937 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009983 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009262 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008675 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008279 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.006137 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015802 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | 0.006840 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.007855 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008428 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006423 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010797 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010797 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008428 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019666 |
|
||
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006398 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019666 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006398 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011114 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022295 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022295 |
|
||
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.006137 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.006137 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012699 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.010882 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008325 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008937 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009983 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009262 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008675 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008279 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015802 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015802 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | -0.006840 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.007855 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008428 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006423 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008428 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019666 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006398 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010797 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010797 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019666 |
|
||
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006398 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011114 |
|
||
| 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | -0.005963 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013341 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.018544 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009045 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013321 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008229 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.022808 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015588 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.010272 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | 0.007360 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.018061 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.014357 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013425 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010512 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.025959 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015783 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.010790 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.017283 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.010272 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | -0.007360 |
|
||
| 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | 0.005963 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.018544 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009045 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.025959 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013341 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015783 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.022808 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.018061 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.017283 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013425 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010512 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.010790 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013321 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.014357 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008229 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197855
|
||
|
||
Printed all double excitations greater than 0.005843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3563 %
|
||
|
||
Double Excitation Contribution : 3.6437 %
|
||
|
||
||T1||/||T2|| : 5.1424
|
||
|
||
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 | 7 | | 0.686891 |
|
||
| 7 2 | 1 1 | 4 | | 0.686891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078934 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196323
|
||
|
||
Printed all double excitations greater than 0.038177
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.695426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.695430 18.923621
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.943840122025208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8665 %
|
||
|
||
Double Excitation Contribution : 2.1335 %
|
||
|
||
||T1||/||T2|| : 6.7728
|
||
|
||
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 | 7 | | -0.690363 |
|
||
| 7 2 | 1 1 | 4 | | 0.690363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006485 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006485 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006244 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006098 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006244 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006098 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013341 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.010272 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010815 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017553 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013321 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.010474 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008535 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.007549 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010366 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008535 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013341 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.010272 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017553 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010815 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013321 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.007549 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010366 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.010474 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007014 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009117 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007014 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009117 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.006237 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.006237 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022295 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022295 |
|
||
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.006137 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012699 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.010882 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008325 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015802 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008937 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009983 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009262 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008675 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008279 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.006137 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015802 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | 0.006840 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.007855 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008428 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006423 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010797 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010797 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008428 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019666 |
|
||
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006398 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019666 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006398 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011114 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022295 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022295 |
|
||
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.006137 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.006137 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012699 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.010882 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008325 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008937 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009983 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009262 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008675 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008279 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015802 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015802 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | -0.006840 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.007855 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008428 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006423 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008428 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019666 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006398 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010797 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010797 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019666 |
|
||
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006398 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011114 |
|
||
| 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | -0.005963 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013341 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.018544 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009045 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013321 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008229 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.022808 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015588 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.010272 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | 0.007360 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.018061 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.014357 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013425 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010512 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.025959 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015783 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.010790 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.017283 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.010272 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | -0.007360 |
|
||
| 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | 0.005963 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.018544 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009045 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.025959 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013341 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015783 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.022808 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.018061 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.017283 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013425 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010512 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.010790 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013321 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.014357 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008229 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197855
|
||
|
||
Printed all double excitations greater than 0.005843
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
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= 1.116253
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6576109886 17.8945052711
|
||
2 0.6860115301 18.6673233170
|
||
3 1.0425024420 28.3679344886
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.981659415442152
|
||
@@ 8 2 -107.953258873967002
|
||
@@ 8 3 -107.596767962046897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1130 % / 0.4759 %
|
||
|
||
||T1||/||T2|| : 12.9920
|
||
|
||
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 | 7 | | 0.692039 |
|
||
| 7 2 | 1 1 | 4 | | 0.692039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003411 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003411 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003258 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003193 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003258 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003193 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004672 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005019 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.003346 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006732 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003961 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004933 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005030 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003961 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004672 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008512 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.003346 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003439 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006732 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005019 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.004111 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004933 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003471 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005030 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003727 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004758 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003727 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004758 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.003206 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.003206 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011507 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003097 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006683 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006506 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.005347 |
|
||
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003324 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003463 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004185 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007974 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004667 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.005036 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004579 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004314 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004291 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003433 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003344 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.003397 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003145 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003433 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003555 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005466 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003898 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004280 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003968 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006930 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003353 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.006659 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010266 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004099 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005380 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004029 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009593 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003164 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003239 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003447 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005237 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003097 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006683 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011507 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003433 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006506 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.005347 |
|
||
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003324 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003463 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004185 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004667 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.005036 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004579 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004314 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004291 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007974 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003344 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.003397 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004280 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003145 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003433 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003447 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.006659 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010266 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004029 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009593 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003164 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004099 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005380 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003555 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005466 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003968 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006930 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003898 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003353 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003239 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005237 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004606 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006919 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.009119 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004415 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006667 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003923 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004152 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.006460 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.011049 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004983 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007977 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003129 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005150 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003613 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.008596 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.004828 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006745 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005480 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004744 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.013351 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005860 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005411 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008657 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003129 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005150 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003613 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004744 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008512 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.009119 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003439 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004415 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.013351 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004606 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006919 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005860 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.006460 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.011049 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.008596 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.004111 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008657 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003471 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006745 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005480 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005411 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006667 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.004828 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003923 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004152 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004983 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199410
|
||
|
||
|
||
Printed all double excitations greater than 0.003070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8800 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1438 % / 0.9762 %
|
||
|
||
||T1||/||T2|| : 9.3961
|
||
|
||
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 | 7 | | -0.693488 |
|
||
| 7 2 | 1 1 | 4 | | 0.693488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.042128 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.042128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5243 % / 98.0217 %
|
||
|
||
||T1||/||T2|| : 0.1215
|
||
|
||
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 | 11 | | 0.087974 |
|
||
| 8 1 | 1 3 | 3 | | -0.082170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.680090 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.680090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.024116
|
||
|
||
|
||
Printed all double excitations greater than 0.198541
|
||
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= 1.042502
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.657667 17.896028
|
||
2 0.686154 18.671193
|
||
3 1.043904 28.406063
|
||
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= 1.043904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.657666 17.896014
|
||
2 0.686152 18.671157
|
||
3 1.043878 28.405369
|
||
|
||
Converged root to diff. 0.000025 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.595392272083245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1128 % / 0.4752 %
|
||
|
||
||T1||/||T2|| : 13.0033
|
||
|
||
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 | 7 | | 0.692046 |
|
||
| 7 2 | 1 1 | 4 | | 0.692046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003409 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003409 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003258 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003193 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003258 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003193 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004669 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005020 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.003345 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006731 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003961 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004931 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005029 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003961 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004669 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008492 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.003345 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003436 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006731 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005020 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.004105 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004931 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003472 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005029 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003727 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004758 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003727 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004758 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.003204 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.003204 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011502 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003093 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006679 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006498 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.005344 |
|
||
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003321 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003462 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004185 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007971 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004663 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.005031 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004577 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004307 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004290 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003433 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003338 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.003392 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003143 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003433 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003555 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005465 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003898 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004278 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003966 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006927 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003352 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.006640 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010252 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004093 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005377 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004027 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009590 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003164 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003239 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003445 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005237 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003093 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006679 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011502 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003433 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006498 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.005344 |
|
||
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003321 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003462 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004185 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004663 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.005031 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004577 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004307 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004290 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007971 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003338 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.003392 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004278 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003143 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003433 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003445 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.006640 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010252 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004027 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009590 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003164 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004093 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005377 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003555 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005465 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003966 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006927 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003898 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003352 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003239 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005237 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004604 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006916 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.009098 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004416 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006665 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003918 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004146 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.006440 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.011027 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004979 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007971 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003129 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005148 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003613 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.008582 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.004822 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006738 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005477 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004736 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.013327 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005861 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005410 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008649 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003129 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005148 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003613 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004736 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008492 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.009098 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003436 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004416 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.013327 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004604 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006916 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005861 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.006440 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.011027 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.008582 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.004105 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008649 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003472 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006738 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005477 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005410 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006665 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.004822 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003918 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004146 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004979 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199411
|
||
|
||
|
||
Printed all double excitations greater than 0.003067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1434 % / 0.9714 %
|
||
|
||
||T1||/||T2|| : 9.4182
|
||
|
||
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 | 7 | | -0.693506 |
|
||
| 7 2 | 1 1 | 4 | | 0.693506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.041914 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.041914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198882
|
||
|
||
|
||
Printed all double excitations greater than 0.021117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5232 % / 98.0160 %
|
||
|
||
||T1||/||T2|| : 0.1218
|
||
|
||
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 | 11 | | 0.088230 |
|
||
| 8 1 | 1 3 | 3 | | -0.082302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.680028 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.680028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.024173
|
||
|
||
|
||
Printed all double excitations greater than 0.198534
|
||
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= 0.686152
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.657913 17.902733
|
||
2 0.686755 18.687558
|
||
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= 0.686755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.657913 17.902728
|
||
2 0.686755 18.687546
|
||
|
||
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 -107.952515693361292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1116 % / 0.4717 %
|
||
|
||
||T1||/||T2|| : 13.0553
|
||
|
||
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 | 7 | | 0.692057 |
|
||
| 7 2 | 1 1 | 4 | | 0.692057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003400 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003400 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003255 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003194 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003255 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003194 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004662 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005022 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.003342 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006726 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003964 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004922 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005028 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003964 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004662 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008403 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.003342 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003419 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006726 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005022 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.004083 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004922 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003472 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005028 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003722 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004760 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003722 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004760 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.003192 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.003192 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011481 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003076 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006667 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006460 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.005329 |
|
||
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003306 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003460 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004183 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007956 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004638 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.005023 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004571 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004277 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004289 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003429 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003308 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.003360 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003135 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003436 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003554 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005461 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003897 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004271 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003959 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006911 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003348 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.006552 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010172 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004069 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005359 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004023 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009574 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003159 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003239 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003443 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005234 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003076 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006667 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011481 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003429 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006460 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.005329 |
|
||
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003306 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003460 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004183 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004638 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.005023 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004571 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004277 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004289 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007956 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003308 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.003360 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004271 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003135 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003436 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003443 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.006552 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010172 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004023 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009574 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003159 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004069 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005359 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003554 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005461 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003959 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006911 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003897 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003348 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003239 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005234 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004600 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006902 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.008998 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004425 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006654 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003900 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004129 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.006338 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.010901 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004960 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007947 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003128 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005133 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003613 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.008495 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.004803 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006707 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005473 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004706 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.013213 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005867 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005401 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008619 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003128 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005133 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003613 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004706 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008403 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.008998 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003419 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004425 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.013213 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004600 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006902 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005867 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.006338 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.010901 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.008495 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.004083 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008619 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003472 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006707 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005473 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005401 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006654 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.004803 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003900 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004129 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004960 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199416
|
||
|
||
|
||
Printed all double excitations greater than 0.003055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1419 % / 0.9514 %
|
||
|
||
||T1||/||T2|| : 9.5110
|
||
|
||
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 | 7 | | -0.693579 |
|
||
| 7 2 | 1 1 | 4 | | 0.693579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.041048 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.041048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198904
|
||
|
||
|
||
Printed all double excitations greater than 0.020913
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.657913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.657923 17.902984
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.981347816978996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1116 % / 0.4717 %
|
||
|
||
||T1||/||T2|| : 13.0553
|
||
|
||
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 | 7 | | 0.692057 |
|
||
| 7 2 | 1 1 | 4 | | 0.692057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003400 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003400 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003255 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003194 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003255 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003194 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004662 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005022 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.003342 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006726 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003964 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004922 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005028 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003964 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004662 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008403 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.003342 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003419 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006726 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005022 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.004083 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004922 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003472 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005028 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003722 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004760 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003722 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004760 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.003192 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.003192 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011481 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003076 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006667 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006460 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.005329 |
|
||
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003306 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003460 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004183 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007956 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004638 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.005023 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004571 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004277 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004289 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003429 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003308 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.003360 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003135 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003436 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003554 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005461 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003897 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004271 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003959 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006911 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003348 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.006552 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010172 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004069 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005359 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004023 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009574 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003159 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003239 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003443 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005234 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003076 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006667 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011481 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003429 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006460 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.005329 |
|
||
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003306 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003460 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004183 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004638 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.005023 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004571 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004277 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004289 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007956 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003308 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.003360 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004271 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003135 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003436 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003443 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.006552 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010172 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004023 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009574 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003159 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004069 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005359 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003554 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005461 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003959 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006911 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003897 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003348 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003239 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005234 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004600 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006902 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.008998 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004425 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006654 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003900 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004129 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.006338 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.010901 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004960 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007947 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003128 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005133 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003613 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.008495 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.004803 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006707 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005473 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004706 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.013213 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005867 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005401 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008619 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003128 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005133 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003613 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004706 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008403 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.008998 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003419 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004425 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.013213 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004600 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006902 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005867 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.006338 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.010901 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.008495 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.004083 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008619 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003472 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006707 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005473 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005401 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006654 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.004803 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003900 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004129 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004960 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199416
|
||
|
||
|
||
Printed all double excitations greater than 0.003055
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.3737804655
|
||
Total MP2 energy: -108.6196585002
|
||
Total CC2 energy: -108.6206886886
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9233591 | 25.12588 | 202653.885 | 97.14 |
|
||
| ^1Ag | 2 | 0.9798125 | 26.66205 | 215043.988 | 96.03 |
|
||
| ^1Ag | 3 | 1.1026623 | 30.00497 | 242006.405 | 96.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8281309 | 22.53459 | 181753.712 | 99.53 |
|
||
| ^3Ag | 2 | 0.9598510 | 26.11887 | 210662.943 | 98.73 |
|
||
| ^3Ag | 3 | 1.0145056 | 27.60610 | 222658.239 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6365834 | 17.32231 | 139713.901 | 96.58 |
|
||
| ^1B3u | 2 | 0.9528592 | 25.92862 | 209128.414 | 97.10 |
|
||
| ^1B3u | 3 | 1.1428378 | 31.09820 | 250823.899 | 97.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5288504 | 14.39075 | 116069.252 | 99.25 |
|
||
| ^3B3u | 2 | 0.9245841 | 25.15921 | 202922.748 | 99.16 |
|
||
| ^3B3u | 3 | 1.1160023 | 30.36797 | 244934.189 | 99.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6365834 | 17.32231 | 139713.901 | 96.58 |
|
||
| ^1B2u | 2 | 0.9528592 | 25.92862 | 209128.414 | 97.10 |
|
||
| ^1B2u | 3 | 1.1428378 | 31.09820 | 250823.899 | 97.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5288504 | 14.39075 | 116069.252 | 99.25 |
|
||
| ^3B2u | 2 | 0.9245841 | 25.15921 | 202922.748 | 99.16 |
|
||
| ^3B2u | 3 | 1.1160023 | 30.36797 | 244934.189 | 99.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1109151 | 30.22954 | 243817.676 | 98.10 |
|
||
| ^1B1g | 2 | 1.1145937 | 30.32964 | 244625.041 | 98.21 |
|
||
| ^1B1g | 3 | 1.7894650 | 48.69382 | 392742.157 | 93.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0868820 | 29.57556 | 238543.023 | 99.50 |
|
||
| ^3B1g | 2 | 1.1156421 | 30.35816 | 244855.126 | 99.44 |
|
||
| ^3B1g | 3 | 1.7766326 | 48.34463 | 389925.776 | 99.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7107484 | 19.34045 | 155991.233 | 98.20 |
|
||
| ^1B1u | 2 | 0.8528329 | 23.20676 | 187175.181 | 97.43 |
|
||
| ^1B1u | 3 | 0.8957521 | 24.37466 | 196594.871 | 96.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6194072 | 16.85493 | 135944.160 | 99.61 |
|
||
| ^3B1u | 2 | 0.6619016 | 18.01126 | 145270.612 | 99.58 |
|
||
| ^3B1u | 3 | 0.8138365 | 22.14562 | 178616.456 | 99.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5627323 | 15.31273 | 123505.474 | 96.92 |
|
||
| ^1B2g | 2 | 0.9774425 | 26.59756 | 214523.835 | 97.03 |
|
||
| ^1B2g | 3 | 1.0722732 | 29.17804 | 235336.753 | 97.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4984046 | 13.56228 | 109387.170 | 99.26 |
|
||
| ^3B2g | 2 | 0.9605766 | 26.13862 | 210822.188 | 99.17 |
|
||
| ^3B2g | 3 | 1.0573583 | 28.77218 | 232063.320 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5627323 | 15.31273 | 123505.474 | 96.92 |
|
||
| ^1B3g | 2 | 0.9774425 | 26.59756 | 214523.835 | 97.03 |
|
||
| ^1B3g | 3 | 1.0722732 | 29.17804 | 235336.753 | 97.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4984046 | 13.56228 | 109387.170 | 99.26 |
|
||
| ^3B3g | 2 | 0.9605766 | 26.13862 | 210822.188 | 99.17 |
|
||
| ^3B3g | 3 | 1.0573583 | 28.77218 | 232063.320 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6994964 | 19.03426 | 153521.703 | 98.54 |
|
||
| ^1Au | 2 | 0.7107488 | 19.34046 | 155991.338 | 98.20 |
|
||
| ^1Au | 3 | 1.4631333 | 39.81388 | 321120.644 | 96.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6619022 | 18.01127 | 145270.732 | 99.58 |
|
||
| ^3Au | 2 | 0.6975436 | 18.98113 | 153093.130 | 99.44 |
|
||
| ^3Au | 3 | 1.4375928 | 39.11889 | 315515.141 | 99.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.6973296378
|
||
2 ^1Ag -107.6408761761
|
||
3 ^1Ag -107.5180263622
|
||
1 ^3Ag -107.7925578345
|
||
2 ^3Ag -107.6608376864
|
||
3 ^3Ag -107.6061830955
|
||
1 ^1B3u -107.9841053124
|
||
2 ^1B3u -107.6678295140
|
||
3 ^1B3u -107.4778509030
|
||
1 ^3B3u -108.0918382569
|
||
2 ^3B3u -107.6961046099
|
||
3 ^3B3u -107.5046863972
|
||
1 ^1B2u -107.9841053124
|
||
2 ^1B2u -107.6678295140
|
||
3 ^1B2u -107.4778509030
|
||
1 ^3B2u -108.0918382569
|
||
2 ^3B2u -107.6961046099
|
||
3 ^3B2u -107.5046863972
|
||
1 ^1B1g -107.5097736061
|
||
2 ^1B1g -107.5060949789
|
||
3 ^1B1g -106.8312237372
|
||
1 ^3B1g -107.5338066933
|
||
2 ^3B1g -107.5050466361
|
||
3 ^3B1g -106.8440561110
|
||
1 ^1B1u -107.9099403292
|
||
2 ^1B1u -107.7678558031
|
||
3 ^1B1u -107.7249365404
|
||
1 ^3B1u -108.0012815152
|
||
2 ^3B1u -107.9587870712
|
||
3 ^3B1u -107.8068522275
|
||
1 ^1B2g -108.0579563387
|
||
2 ^1B2g -107.6432461673
|
||
3 ^1B2g -107.5484155347
|
||
1 ^3B2g -108.1222840634
|
||
2 ^3B2g -107.6601121136
|
||
3 ^3B2g -107.5633303929
|
||
1 ^1B3g -108.0579563387
|
||
2 ^1B3g -107.6432461673
|
||
3 ^1B3g -107.5484155347
|
||
1 ^3B3g -108.1222840634
|
||
2 ^3B3g -107.6601121136
|
||
3 ^3B3g -107.5633303929
|
||
1 ^1Au -107.9211923327
|
||
2 ^1Au -107.9099398497
|
||
3 ^1Au -107.1575553623
|
||
1 ^3Au -107.9587865249
|
||
2 ^3Au -107.9231450562
|
||
3 ^3Au -107.1830959174
|
||
|
||
|
||
Total SCF energy: -108.3737804655
|
||
Total RSTAR energy: -108.6206886886
|
||
Total CCSD energy: -108.6334584322
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9165840 | 24.94152 | 201166.939 | 95.35 |
|
||
| ^1Ag | 2 | 0.9778384 | 26.60834 | 214610.721 | 94.61 |
|
||
| ^1Ag | 3 | 1.0936682 | 29.76022 | 240032.415 | 94.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8252044 | 22.45495 | 181111.432 | 99.28 |
|
||
| ^3Ag | 2 | 0.9577658 | 26.06213 | 210205.284 | 98.55 |
|
||
| ^3Ag | 3 | 1.0137992 | 27.58688 | 222503.214 | 98.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6283630 | 17.09863 | 137909.740 | 94.16 |
|
||
| ^1B3u | 2 | 0.9455856 | 25.73069 | 207532.046 | 95.48 |
|
||
| ^1B3u | 3 | 1.1337211 | 30.85012 | 248823.021 | 96.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5258211 | 14.30832 | 115404.388 | 98.96 |
|
||
| ^3B3u | 2 | 0.9179795 | 24.97949 | 201473.202 | 98.80 |
|
||
| ^3B3u | 3 | 1.1079365 | 30.14849 | 243163.957 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6283630 | 17.09863 | 137909.740 | 94.16 |
|
||
| ^1B2u | 2 | 0.9455856 | 25.73069 | 207532.046 | 95.48 |
|
||
| ^1B2u | 3 | 1.1337211 | 30.85012 | 248823.021 | 96.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5258211 | 14.30832 | 115404.388 | 98.96 |
|
||
| ^3B2u | 2 | 0.9179795 | 24.97949 | 201473.202 | 98.80 |
|
||
| ^3B2u | 3 | 1.1079365 | 30.14849 | 243163.957 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0986607 | 29.89608 | 241128.141 | 96.42 |
|
||
| ^1B1g | 2 | 1.1016844 | 29.97836 | 241791.784 | 96.47 |
|
||
| ^1B1g | 3 | 1.1149319 | 30.33884 | 244699.260 | 0.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0759446 | 29.27794 | 236142.532 | 99.09 |
|
||
| ^3B1g | 2 | 1.0864595 | 29.56407 | 238450.307 | 0.55 |
|
||
| ^3B1g | 3 | 1.1025142 | 30.00094 | 241973.885 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7042331 | 19.16316 | 154561.291 | 96.85 |
|
||
| ^1B1u | 2 | 0.8493905 | 23.11309 | 186419.659 | 96.17 |
|
||
| ^1B1u | 3 | 0.8928282 | 24.29509 | 195953.132 | 95.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6141080 | 16.71073 | 134781.119 | 99.49 |
|
||
| ^3B1u | 2 | 0.6586615 | 17.92309 | 144559.486 | 99.46 |
|
||
| ^3B1u | 3 | 0.8104518 | 22.05351 | 177873.603 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5586875 | 15.20266 | 122617.733 | 95.38 |
|
||
| ^1B2g | 2 | 0.9715734 | 26.43786 | 213235.710 | 95.22 |
|
||
| ^1B2g | 3 | 1.0626018 | 28.91487 | 233214.135 | 95.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4961995 | 13.50228 | 108903.201 | 99.03 |
|
||
| ^3B2g | 2 | 0.9544490 | 25.97188 | 209477.348 | 98.76 |
|
||
| ^3B2g | 3 | 1.0484048 | 28.52854 | 230098.246 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5586875 | 15.20266 | 122617.733 | 95.38 |
|
||
| ^1B3g | 2 | 0.9715734 | 26.43786 | 213235.710 | 95.22 |
|
||
| ^1B3g | 3 | 1.0626018 | 28.91487 | 233214.135 | 95.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4961995 | 13.50228 | 108903.201 | 99.03 |
|
||
| ^3B3g | 2 | 0.9544490 | 25.97188 | 209477.348 | 98.76 |
|
||
| ^3B3g | 3 | 1.0484048 | 28.52854 | 230098.246 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6970018 | 18.96638 | 152974.208 | 98.01 |
|
||
| ^1Au | 2 | 0.7042331 | 19.16316 | 154561.291 | 96.85 |
|
||
| ^1Au | 3 | 1.2923087 | 35.16551 | 283628.981 | 0.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6586615 | 17.92309 | 144559.492 | 99.46 |
|
||
| ^3Au | 2 | 0.6897331 | 18.76859 | 151378.910 | 99.07 |
|
||
| ^3Au | 3 | 1.1162532 | 30.37479 | 244989.255 | 1.89 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.7168744081
|
||
2 ^1Ag -107.6556200312
|
||
3 ^1Ag -107.5397902681
|
||
1 ^3Ag -107.8082540243
|
||
2 ^3Ag -107.6756926790
|
||
3 ^3Ag -107.6196591861
|
||
1 ^1B3u -108.0050954160
|
||
2 ^1B3u -107.6878728471
|
||
3 ^1B3u -107.4997373215
|
||
1 ^3B3u -108.1076373468
|
||
2 ^3B3u -107.7154789699
|
||
3 ^3B3u -107.5255219126
|
||
1 ^1B2u -108.0050954160
|
||
2 ^1B2u -107.6878728471
|
||
3 ^1B2u -107.4997373215
|
||
1 ^3B2u -108.1076373468
|
||
2 ^3B2u -107.7154789699
|
||
3 ^3B2u -107.5255219126
|
||
1 ^1B1g -107.5347977713
|
||
2 ^1B1g -107.5317739937
|
||
3 ^1B1g -107.5185265578
|
||
1 ^3B1g -107.5575138781
|
||
2 ^3B1g -107.5469988827
|
||
3 ^3B1g -107.5309442815
|
||
1 ^1B1u -107.9292253677
|
||
2 ^1B1u -107.7840679595
|
||
3 ^1B1u -107.7406302588
|
||
1 ^3B1u -108.0193504616
|
||
2 ^3B1u -107.9747969447
|
||
3 ^3B1u -107.8230066563
|
||
1 ^1B2g -108.0747709280
|
||
2 ^1B2g -107.6618850415
|
||
3 ^1B2g -107.5708566373
|
||
1 ^3B2g -108.1372589335
|
||
2 ^3B2g -107.6790093960
|
||
3 ^3B2g -107.5850536736
|
||
1 ^1B3g -108.0747709280
|
||
2 ^1B3g -107.6618850415
|
||
3 ^1B3g -107.5708566373
|
||
1 ^3B3g -108.1372589335
|
||
2 ^3B3g -107.6790093960
|
||
3 ^3B3g -107.5850536736
|
||
1 ^1Au -107.9364566510
|
||
2 ^1Au -107.9292253674
|
||
3 ^1Au -107.3411496955
|
||
1 ^3Au -107.9747969160
|
||
2 ^3Au -107.9437253612
|
||
3 ^3Au -107.5172052432
|
||
|
||
|
||
Total SCF energy: -108.3737804655
|
||
Total RSTAR energy: -108.6334584322
|
||
Total CC3 energy: -108.6392704040
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9162921 | 24.93358 | 201102.876 | 94.41 |
|
||
| ^1Ag | 2 | 0.9779045 | 26.61014 | 214625.234 | 93.11 |
|
||
| ^1Ag | 3 | 1.0719151 | 29.16829 | 235258.160 | 11.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8252182 | 22.45533 | 181114.466 | 99.18 |
|
||
| ^3Ag | 2 | 0.9586067 | 26.08502 | 210389.854 | 98.24 |
|
||
| ^3Ag | 3 | 1.0128489 | 27.56102 | 222294.648 | 98.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6278595 | 17.08493 | 137799.241 | 93.08 |
|
||
| ^1B3u | 2 | 0.9455238 | 25.72901 | 207518.489 | 94.62 |
|
||
| ^1B3u | 3 | 1.1300177 | 30.74934 | 248010.205 | 95.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5263545 | 14.32284 | 115521.468 | 98.81 |
|
||
| ^3B3u | 2 | 0.9182439 | 24.98669 | 201531.242 | 98.60 |
|
||
| ^3B3u | 3 | 1.1048691 | 30.06502 | 242490.727 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6278595 | 17.08493 | 137799.241 | 93.08 |
|
||
| ^1B2u | 2 | 0.9455238 | 25.72901 | 207518.489 | 94.62 |
|
||
| ^1B2u | 3 | 1.1300177 | 30.74934 | 248010.205 | 95.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5263545 | 14.32284 | 115521.468 | 98.81 |
|
||
| ^3B2u | 2 | 0.9182439 | 24.98669 | 201531.242 | 98.60 |
|
||
| ^3B2u | 3 | 1.1048691 | 30.06502 | 242490.727 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0395110 | 28.28653 | 228146.294 | 0.38 |
|
||
| ^1B1g | 2 | 1.0959479 | 29.82226 | 240532.752 | 96.01 |
|
||
| ^1B1g | 3 | 1.0989434 | 29.90377 | 241190.192 | 95.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0098278 | 27.47881 | 221631.574 | 0.02 |
|
||
| ^3B1g | 2 | 1.0734542 | 29.21017 | 235595.965 | 98.95 |
|
||
| ^3B1g | 3 | 1.0997149 | 29.92477 | 241359.527 | 98.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7014672 | 19.08789 | 153954.256 | 96.36 |
|
||
| ^1B1u | 2 | 0.8459484 | 23.01943 | 185664.211 | 95.55 |
|
||
| ^1B1u | 3 | 0.8891621 | 24.19533 | 195148.522 | 94.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6140018 | 16.70784 | 134757.818 | 99.45 |
|
||
| ^3B1u | 2 | 0.6579337 | 17.90329 | 144399.760 | 99.42 |
|
||
| ^3B1u | 3 | 0.8100024 | 22.04129 | 177774.978 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5589781 | 15.21057 | 122681.501 | 94.65 |
|
||
| ^1B2g | 2 | 0.9720156 | 26.44989 | 213332.770 | 94.34 |
|
||
| ^1B2g | 3 | 1.0591767 | 28.82166 | 232462.418 | 94.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4962894 | 13.50472 | 108922.922 | 98.90 |
|
||
| ^3B2g | 2 | 0.9548471 | 25.98271 | 209564.722 | 98.55 |
|
||
| ^3B2g | 3 | 1.0456496 | 28.45357 | 229493.569 | 98.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5589781 | 15.21057 | 122681.501 | 94.65 |
|
||
| ^1B3g | 2 | 0.9720156 | 26.44989 | 213332.770 | 94.34 |
|
||
| ^1B3g | 3 | 1.0591767 | 28.82166 | 232462.418 | 94.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4962894 | 13.50472 | 108922.922 | 98.90 |
|
||
| ^3B3g | 2 | 0.9548471 | 25.98271 | 209564.722 | 98.55 |
|
||
| ^3B3g | 3 | 1.0456496 | 28.45357 | 229493.569 | 98.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6954303 | 18.92362 | 152629.303 | 97.87 |
|
||
| ^1Au | 2 | 0.7014675 | 19.08790 | 153954.322 | 96.36 |
|
||
| ^1Au | 3 | 1.2045923 | 32.77862 | 264377.448 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6579226 | 17.90298 | 144397.316 | 99.42 |
|
||
| ^3Au | 2 | 0.6867547 | 18.68755 | 150725.236 | 98.91 |
|
||
| ^3Au | 3 | 1.0438781 | 28.40537 | 229104.766 | 1.46 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.7229782701
|
||
2 ^1Ag -107.6613658749
|
||
3 ^1Ag -107.5673553484
|
||
1 ^3Ag -107.8140521682
|
||
2 ^3Ag -107.6806636863
|
||
3 ^3Ag -107.6264214544
|
||
1 ^1B3u -108.0114108571
|
||
2 ^1B3u -107.6937465882
|
||
3 ^1B3u -107.5092527522
|
||
1 ^3B3u -108.1129158601
|
||
2 ^3B3u -107.7210264919
|
||
3 ^3B3u -107.5344013476
|
||
1 ^1B2u -108.0114108571
|
||
2 ^1B2u -107.6937465882
|
||
3 ^1B2u -107.5092527522
|
||
1 ^3B2u -108.1129158601
|
||
2 ^3B2u -107.7210264919
|
||
3 ^3B2u -107.5344013476
|
||
1 ^1B1g -107.5997593934
|
||
2 ^1B1g -107.5433225387
|
||
3 ^1B1g -107.5403270192
|
||
1 ^3B1g -107.6294426402
|
||
2 ^3B1g -107.5658161921
|
||
3 ^3B1g -107.5395554703
|
||
1 ^1B1u -107.9378031937
|
||
2 ^1B1u -107.7933220072
|
||
3 ^1B1u -107.7501083049
|
||
1 ^3B1u -108.0252686025
|
||
2 ^3B1u -107.9813366824
|
||
3 ^3B1u -107.8292679972
|
||
1 ^1B2g -108.0802923514
|
||
2 ^1B2g -107.6672547723
|
||
3 ^1B2g -107.5800936852
|
||
1 ^3B2g -108.1429810504
|
||
2 ^3B2g -107.6844232634
|
||
3 ^3B2g -107.5936207554
|
||
1 ^1B3g -108.0802923514
|
||
2 ^1B3g -107.6672547723
|
||
3 ^1B3g -107.5800936852
|
||
1 ^3B3g -108.1429810504
|
||
2 ^3B3g -107.6844232634
|
||
3 ^3B3g -107.5936207554
|
||
1 ^1Au -107.9438401220
|
||
2 ^1Au -107.9378028935
|
||
3 ^1Au -107.4346781069
|
||
1 ^3Au -107.9813478170
|
||
2 ^3Au -107.9525156934
|
||
3 ^3Au -107.5953922721
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1185.829 237.050
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:29:49 2019
|
||
Host name : nazare079.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 19 minutes 46 seconds
|
||
Total wall time used in DALTON: 3 minutes 57 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:29:49 2019
|
||
Host name : nazare079.cluster
|