18306 lines
840 KiB
Plaintext
18306 lines
840 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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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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||
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See the home page "http://daltonprogram.org" for further information.
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|
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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,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
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)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:07:52 2019
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Host name : nazare014.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
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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
|
||
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
|
||
| 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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Content of the .dal input file
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||
----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
2 0
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*CCEXCI
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||
.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
|
||
|
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Content of the .mol file
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||
----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.000
|
||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
|
||
|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
||
|
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
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|
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.00000000 Isotope 1
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||
|
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The following elements were found: X Y Z
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||
|
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|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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||
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
|
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* Group multiplication table
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||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
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||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
|
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Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
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 1.0000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.058354 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.058354
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 7.842520 0.000000 1.000000 0.000000
|
||
IC 7.842520 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 64440.89 MHz ( 2.149517 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 24.500000000000 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
|
||
-15.710764 -1.377456 -0.467665
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.656200
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.656200
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.698929 -0.810175 -0.212611
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.361200
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.361200
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:07:52 2019
|
||
Host name : nazare014.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.604210021 2.84D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.008967
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.943790341 4.45D-01 -3.40D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995048
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.954100018 9.03D-02 -1.03D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.000572
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.954715160 1.60D-02 -6.15D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.000067
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.954735972 1.52D-03 -2.08D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.000167
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.954736149 1.00D-04 -1.77D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.000160
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.954736150 7.08D-06 -4.89D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.000161
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.954736150 7.63D-07 -3.95D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 8 iterations !
|
||
@ Converged SCF energy, gradient: -108.954736149735 7.63D-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 -15.67534624 -1.50082164 -0.63001668 0.79236552 0.88309757
|
||
1.74467902 2.82771662 3.87136913
|
||
|
||
2 B3u -0.62583792 0.86002156 1.92376642
|
||
|
||
3 B2u -0.62583792 0.86002156 1.92376642
|
||
|
||
4 B1g 1.74467902
|
||
|
||
5 B1u -15.67097683 -0.76162132 0.60394315 1.16237711 1.63386106
|
||
2.32644356 3.37740965 4.24708564
|
||
|
||
6 B2g 0.19659161 1.06024163 3.04044338
|
||
|
||
7 B3g 0.19659161 1.06024163 3.04044338
|
||
|
||
8 Au 2.32644356
|
||
|
||
E(LUMO) : 0.19659161 au (symmetry 7)
|
||
- E(HOMO) : -0.62583792 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.82242953 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.024 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.954736149735
|
||
@ Nuclear repulsion: 24.500000000000
|
||
@ Electronic energy: -133.454736149735
|
||
|
||
@ Final gradient norm: 0.000000763309
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:07:52 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7070 -0.0127 -0.0110 -0.2630 -0.3297 0.0000 -0.3155
|
||
2 N :s 0.0033 0.6596 0.1965 -1.0002 -1.4345 0.0000 -0.7362
|
||
3 N :s 0.0000 -0.2026 0.2349 0.9616 1.9204 -0.0000 0.9968
|
||
4 N :pz -0.0023 -0.3346 0.6679 0.5018 -0.5913 -0.0000 0.4835
|
||
5 N :pz 0.0015 0.1213 -0.1013 -1.1320 0.6951 0.0000 -0.8157
|
||
6 N :dxx -0.0009 -0.0065 0.0035 -0.0385 -0.0993 -0.3234 -0.3984
|
||
7 N :dyy -0.0009 -0.0065 0.0035 -0.0385 -0.0993 0.3234 -0.3984
|
||
8 N :dzz -0.0004 0.0189 -0.0180 -0.0915 -0.1124 0.0000 0.3294
|
||
|
||
Orbital 8
|
||
1 N :s 0.3736
|
||
2 N :s 2.6693
|
||
3 N :s -0.7341
|
||
4 N :pz -0.2019
|
||
5 N :pz 0.1667
|
||
6 N :dxx -0.4581
|
||
7 N :dyy -0.4581
|
||
8 N :dzz -0.6654
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6342 -0.9287 0.4549
|
||
2 N :px -0.0454 1.0479 -0.2892
|
||
3 N :dxz -0.0485 0.1040 0.5962
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6342 -0.9287 0.4549
|
||
2 N :py -0.0454 1.0479 -0.2892
|
||
3 N :dyz -0.0485 0.1040 0.5962
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6468
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7081 0.0009 0.0172 0.2899 -0.6448 0.0000 0.2990
|
||
2 N :s 0.0044 0.6398 -0.3484 0.8484 -2.6740 0.0000 1.2395
|
||
3 N :s -0.0022 0.0629 -4.0973 -3.1216 8.6129 0.0000 2.1647
|
||
4 N :pz -0.0035 0.3311 0.0434 0.9537 0.4403 -0.0000 -1.8293
|
||
5 N :pz 0.0021 -0.0368 2.7473 0.2163 -3.2779 -0.0000 -0.6444
|
||
6 N :dxx -0.0008 0.0026 0.0065 0.0169 -0.1672 -0.3941 -0.2859
|
||
7 N :dyy -0.0008 0.0026 0.0065 0.0169 -0.1672 0.3941 -0.2859
|
||
8 N :dzz 0.0003 -0.0095 -0.0501 0.2225 0.0552 0.0000 0.7596
|
||
|
||
Orbital 8
|
||
1 N :s -0.1726
|
||
2 N :s 0.9104
|
||
3 N :s 3.8680
|
||
4 N :pz 0.6449
|
||
5 N :pz -1.6645
|
||
6 N :dxx -0.6490
|
||
7 N :dyy -0.6490
|
||
8 N :dzz -0.7051
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6235 1.0852 -0.4504
|
||
2 N :px 0.4254 -1.6849 -0.2803
|
||
3 N :dxz 0.0127 0.0848 1.1479
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6235 1.0852 -0.4504
|
||
2 N :py 0.4254 -1.6849 -0.2803
|
||
3 N :dyz 0.0127 0.0848 1.1479
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7882
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:07:52 2019
|
||
Host name : nazare014.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6753
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6710
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2539563459757375
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2538330600695247
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2577181520227612
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2581876737848887
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2581753961628408
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2581767847678123
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2581769644552878
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2581769639356537
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.258176963936
|
||
Final 2-norm of the CC vector function: 2.63169273D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9547361497
|
||
|
||
Total MP2 energy: -109.2539563460
|
||
|
||
Total CC2 energy: -109.2581769639
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9507416513 25.8709963587
|
||
2 1.0008410603 27.2342706257
|
||
3 1.0664786343 29.0203598706
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.307435312608249
|
||
@@ 1 2 -108.257335903607881
|
||
@@ 1 3 -108.191698329600754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9596 %
|
||
|
||
Double Excitation Contribution : 6.0404 %
|
||
|
||
||T1||/||T2|| : 3.9440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.942709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | 0.055709 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.116845 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.116852 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.051391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.193866
|
||
|
||
Printed all double excitations greater than 0.049155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9484 %
|
||
|
||
Double Excitation Contribution : 4.0516 %
|
||
|
||
||T1||/||T2|| : 4.8663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.938452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.043484 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.042130 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.042128 |
|
||
| 1 5 5 1 | 1 2 1 2 | 19 8 | 599 | 0.048467 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.093574 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.093574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.195906
|
||
|
||
Printed all double excitations greater than 0.040257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4344 %
|
||
|
||
Double Excitation Contribution : 5.5656 %
|
||
|
||
||T1||/||T2|| : 4.1192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.878600 |
|
||
| 2 2 | 1 1 | 11 | | -0.269926 |
|
||
| 3 3 | 1 1 | 13 | | -0.269995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.049657 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.049654 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.094068 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.094069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.194355
|
||
|
||
Printed all double excitations greater than 0.047183
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8841494652 24.0589307958
|
||
2 0.9670730162 26.3153954042
|
||
3 0.9993871672 27.1947081809
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.374027498766466
|
||
@@ 1 2 -108.291103947686494
|
||
@@ 1 3 -108.258789796744935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2720 % / 0.6547 %
|
||
|
||
||T1||/||T2|| : 10.3400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.330292 |
|
||
| 1 1 | 2 2 | 7 | | 0.321762 |
|
||
| 5 5 | 1 1 | 15 | | 0.860987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.023738 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.035521 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.023738 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.035521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.199071
|
||
|
||
|
||
Printed all double excitations greater than 0.019253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4275 % / 0.8136 %
|
||
|
||
||T1||/||T2|| : 8.9204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.837224 |
|
||
| 1 1 | 2 2 | 7 | | 0.380722 |
|
||
| 2 2 | 1 1 | 11 | | 0.244181 |
|
||
| 3 3 | 1 1 | 13 | | 0.244180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.032941 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.032942 |
|
||
| 1 5 5 1 | 1 2 1 2 | 19 8 | (-) 599 | -0.022631 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.040815 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.040815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198755
|
||
|
||
|
||
Printed all double excitations greater than 0.022281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4762 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9474 % / 1.5764 %
|
||
|
||
||T1||/||T2|| : 6.2147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.414542 |
|
||
| 1 1 | 2 2 | 7 | | -0.666904 |
|
||
| 2 2 | 1 1 | 11 | | -0.266861 |
|
||
| 3 3 | 1 1 | 13 | | -0.266856 |
|
||
| 5 5 | 1 1 | 15 | | 0.447263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.045434 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.054184 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.045434 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.054182 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.040720 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.040719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.197460
|
||
|
||
|
||
Printed all double excitations greater than 0.031773
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5452337076 14.8365639017
|
||
2 1.0104403636 27.4954809555
|
||
3 1.0666208165 29.0242288452
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.712943256338164
|
||
@@ 2 2 -108.247736600324956
|
||
@@ 2 3 -108.191556147395175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5886 %
|
||
|
||
Double Excitation Contribution : 6.4114 %
|
||
|
||
||T1||/||T2|| : 3.8206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.959364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | 0.057052 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.149770 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.119141 |
|
||
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.053267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.193482
|
||
|
||
Printed all double excitations greater than 0.050642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1123 %
|
||
|
||
Double Excitation Contribution : 4.8877 %
|
||
|
||
||T1||/||T2|| : 4.4113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.972673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.057469 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.045326 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.070193 |
|
||
| 5 1 2 5 | 1 3 1 1 | 7 21 | 658 | 0.050082 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.087344 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.195051
|
||
|
||
Printed all double excitations greater than 0.044216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1380 %
|
||
|
||
Double Excitation Contribution : 1.8620 %
|
||
|
||
||T1||/||T2|| : 7.2599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.979353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.033186 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.049918 |
|
||
| 1 5 2 5 | 2 2 1 1 | 6 16 | 201 | 0.028510 |
|
||
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | 0.033064 |
|
||
| 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | 0.031676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.198129
|
||
|
||
Printed all double excitations greater than 0.027291
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4402890715 11.9808750885
|
||
2 0.9858139644 26.8253625454
|
||
3 1.0251504402 27.8957625003
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.817887892419662
|
||
@@ 2 2 -108.272362999514115
|
||
@@ 2 3 -108.233026523773447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3437 % / 0.9848 %
|
||
|
||
||T1||/||T2|| : 8.6182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.983731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.026977 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.039273 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.039282 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.053502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198667
|
||
|
||
|
||
Printed all double excitations greater than 0.023052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5671 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4479 % / 0.9849 %
|
||
|
||
||T1||/||T2|| : 8.2940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.227371 |
|
||
| 2 1 | 1 2 | 3 | | 0.939124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.034638 |
|
||
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.028917 |
|
||
| 6 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.024140 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.029426 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.040274 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.040080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.198562
|
||
|
||
|
||
Printed all double excitations greater than 0.023940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1276 % / 0.4203 %
|
||
|
||
||T1||/||T2|| : 13.4723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.942570 |
|
||
| 2 1 | 1 2 | 3 | | -0.264804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.015597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.199451
|
||
|
||
|
||
Printed all double excitations greater than 0.014805
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5452337076 14.8365639017
|
||
2 1.0104403636 27.4954809555
|
||
3 1.0666208165 29.0242288452
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.712943256338164
|
||
@@ 3 2 -108.247736600324941
|
||
@@ 3 3 -108.191556147395190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5886 %
|
||
|
||
Double Excitation Contribution : 6.4114 %
|
||
|
||
||T1||/||T2|| : 3.8206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.959364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.053267 |
|
||
| 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | 0.057052 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.119141 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.149770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.193482
|
||
|
||
Printed all double excitations greater than 0.050642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1123 %
|
||
|
||
Double Excitation Contribution : 4.8877 %
|
||
|
||
||T1||/||T2|| : 4.4113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.972673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.070193 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.045326 |
|
||
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.057469 |
|
||
| 8 1 2 5 | 1 3 1 1 | 7 21 | 658 | 0.050082 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.087821 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.195051
|
||
|
||
Printed all double excitations greater than 0.044216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1380 %
|
||
|
||
Double Excitation Contribution : 1.8620 %
|
||
|
||
||T1||/||T2|| : 7.2599
|
||
|
||
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 | 6 | | 0.979353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.033186 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.049918 |
|
||
| 1 5 3 5 | 1 2 1 1 | 6 16 | 201 | 0.028510 |
|
||
| 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | 0.031676 |
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | 0.033064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.198129
|
||
|
||
Printed all double excitations greater than 0.027291
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4402890715 11.9808750885
|
||
2 0.9858139644 26.8253625454
|
||
3 1.0251504402 27.8957625003
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.817887892419648
|
||
@@ 3 2 -108.272362999514101
|
||
@@ 3 3 -108.233026523773447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3437 % / 0.9848 %
|
||
|
||
||T1||/||T2|| : 8.6182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.983731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.026977 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.053502 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.039273 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.039282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198667
|
||
|
||
|
||
Printed all double excitations greater than 0.023052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5671 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4479 % / 0.9849 %
|
||
|
||
||T1||/||T2|| : 8.2940
|
||
|
||
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 | 6 | | 0.227371 |
|
||
| 3 1 | 1 2 | 3 | | 0.939124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.034638 |
|
||
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.028917 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.029426 |
|
||
| 3 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.024140 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.040080 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.040274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.198562
|
||
|
||
|
||
Printed all double excitations greater than 0.023940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1276 % / 0.4203 %
|
||
|
||
||T1||/||T2|| : 13.4723
|
||
|
||
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 | 6 | | 0.942570 |
|
||
| 3 1 | 1 2 | 3 | | -0.264804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.015597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.199451
|
||
|
||
|
||
Printed all double excitations greater than 0.014805
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no.672
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0745605154 29.2402790416
|
||
2 1.0777911246 29.3281883895
|
||
3 1.6198735347 44.0790011235
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.183616448529335
|
||
@@ 4 2 -108.180385839338840
|
||
@@ 4 3 -107.638303429264852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3888 %
|
||
|
||
Double Excitation Contribution : 3.6112 %
|
||
|
||
||T1||/||T2|| : 5.1664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.694046 |
|
||
| 3 2 | 1 1 | 3 | | 0.694022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.048132 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.057618 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.042119 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.042120 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.048133 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.057620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.196356
|
||
|
||
Printed all double excitations greater than 0.038006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7509 %
|
||
|
||
Double Excitation Contribution : 3.2491 %
|
||
|
||
||T1||/||T2|| : 5.4569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.695375 |
|
||
| 3 2 | 1 1 | 3 | | 0.695381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.048285 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.036631 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.051587 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.036633 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.036632 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.036632 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.048285 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.051588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.196724
|
||
|
||
Printed all double excitations greater than 0.036050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.0790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0508 %
|
||
|
||
Double Excitation Contribution : 93.9492 %
|
||
|
||
||T1||/||T2|| : 0.2538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.052704 |
|
||
| 2 3 | 2 1 | 6 | | 0.165688 |
|
||
| 3 2 | 1 1 | 3 | | 0.052704 |
|
||
| 3 2 | 2 1 | 4 | | 0.165683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.445276 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.520405 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.520860 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.444867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
Printed all single excitations greater than 0.049197
|
||
|
||
Printed all double excitations greater than 0.193855
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
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 1.0528845140 28.6504450405
|
||
2 1.0780794059 29.3360329234
|
||
3 1.6228593616 44.1602496080
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.205292449885945
|
||
@@ 4 2 -108.180097558013827
|
||
@@ 4 3 -107.635317602308831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1444 % / 0.7073 %
|
||
|
||
||T1||/||T2|| : 10.7893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.703948 |
|
||
| 3 2 | 1 1 | 3 | | 0.703949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.020906 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.025637 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.020907 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.025640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199146
|
||
|
||
|
||
Printed all double excitations greater than 0.018458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1521 % / 0.8479 %
|
||
|
||
||T1||/||T2|| : 9.9500
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.703414 |
|
||
| 3 2 | 1 1 | 3 | | 0.703420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.021279 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.029238 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.021319 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.021319 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.021281 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.029240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.198998
|
||
|
||
|
||
Printed all double excitations greater than 0.020000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.1602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.6038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0302 % / 81.3661 %
|
||
|
||
||T1||/||T2|| : 0.4781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.091418 |
|
||
| 2 3 | 2 1 | 6 | | 0.290979 |
|
||
| 3 2 | 1 1 | 3 | | -0.091412 |
|
||
| 3 2 | 2 1 | 4 | | -0.290956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.368475 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.520211 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.520242 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.368519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.086264
|
||
|
||
|
||
Printed all double excitations greater than 0.180440
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4384270621 11.9302072350
|
||
2 0.6501514168 17.6915199964
|
||
3 0.8297049326 22.5774197015
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.819749901830662
|
||
@@ 5 2 -108.608025547165070
|
||
@@ 5 3 -108.428472031348264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1677 %
|
||
|
||
Double Excitation Contribution : 1.8323 %
|
||
|
||
||T1||/||T2|| : 7.3195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.696032 |
|
||
| 7 3 | 1 1 | 16 | | 0.696032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.032422 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.030900 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.030900 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.032422 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.035355 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.030134 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.035355 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.030134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.198159
|
||
|
||
Printed all double excitations greater than 0.027073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8965 %
|
||
|
||
Double Excitation Contribution : 2.1035 %
|
||
|
||
||T1||/||T2|| : 6.8220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.673993 |
|
||
| 7 3 | 1 1 | 16 | | 0.673993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.032360 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.030992 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.030992 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.032360 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.035151 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.033631 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.035151 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.033631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.197885
|
||
|
||
Printed all double excitations greater than 0.029007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4329 %
|
||
|
||
Double Excitation Contribution : 4.5671 %
|
||
|
||
||T1||/||T2|| : 4.5712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.970838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.058574 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.056447 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.093135 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.093135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.195380
|
||
|
||
Printed all double excitations greater than 0.042741
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3333134459 9.0699202399
|
||
2 0.3780180069 10.2863932248
|
||
3 0.7833111240 21.3149799524
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.924863517993231
|
||
@@ 5 2 -108.880158957006742
|
||
@@ 5 3 -108.474865839888452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1271 % / 0.2675 %
|
||
|
||
||T1||/||T2|| : 15.8894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.695431 |
|
||
| 7 3 | 1 1 | 16 | | 0.695431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.002899 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003476 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003476 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.002899 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.005162 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005300 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005162 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005300 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003870 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.004751 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002729 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003154 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003108 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003092 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004740 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006658 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004330 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011609 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.004548 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009938 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003317 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003178 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005273 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.002841 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003023 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003870 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003154 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004330 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.003422 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009938 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010141 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.004751 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011609 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.004548 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002729 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003108 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003092 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004740 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006658 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010710 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003356 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003178 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003317 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004018 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004808 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004018 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005273 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002841 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003023 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004808 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003652 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003917 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004634 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002867 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005217 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005217 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009064 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003041 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009064 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004463 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003362 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002889 |
|
||
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.002644 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 7 | (+) 553 | -0.002550 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | -0.003144 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006261 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002666 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002881 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003552 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004528 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.003329 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008707 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.002884 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003947 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.007217 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.002872 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.008707 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002881 |
|
||
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002993 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002829 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007974 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003810 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003652 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003917 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004634 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009064 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002867 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005217 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009064 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003041 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004463 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003362 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002889 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005217 |
|
||
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.002644 |
|
||
| 7 1 1 3 | 1 3 1 1 | 1 8 | (+) 761 | -0.002550 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.003144 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006261 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.008707 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002881 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003947 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.007217 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.002872 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003552 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004528 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002884 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.003329 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.008707 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002666 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002881 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007974 |
|
||
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002993 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002829 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003810 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003154 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003154 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.003422 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003356 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010141 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199605
|
||
|
||
|
||
Printed all double excitations greater than 0.002512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1032 % / 0.3120 %
|
||
|
||
||T1||/||T2|| : 15.4873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.697886 |
|
||
| 7 3 | 1 1 | 16 | | 0.697886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003524 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003524 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.004958 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005525 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004958 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005525 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003946 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011955 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003028 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.002870 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003438 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003181 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003209 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004988 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006620 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.002771 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.004412 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011806 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | 0.004598 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.003397 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003400 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.012584 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003817 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.004978 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003147 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003053 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003946 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003438 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.002771 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004412 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009460 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.003397 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.005840 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011955 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011806 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.004598 |
|
||
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | -0.002617 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003028 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002870 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003181 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003209 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004988 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006620 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.012584 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003449 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003817 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003400 |
|
||
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | 0.002617 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.003994 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004635 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003994 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.004978 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003147 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003053 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004635 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.003707 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.003986 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004700 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.002986 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005047 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009113 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003142 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004055 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.004672 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003500 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.002914 |
|
||
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | 0.002631 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003140 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006369 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.002680 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.002715 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.003901 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003380 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004944 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.002621 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.003533 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003794 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.008417 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.004554 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002747 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003912 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.008127 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003221 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002929 |
|
||
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | -0.003063 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.002843 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003914 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003760 |
|
||
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.002687 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003707 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003986 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004700 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004055 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002986 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005047 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009113 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003142 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004672 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003500 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002914 |
|
||
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.002631 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.004554 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.003140 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006369 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.003901 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.002621 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.008417 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.002929 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003914 |
|
||
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.002687 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003912 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.008127 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003221 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003380 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004944 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002747 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.003533 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002680 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002715 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003794 |
|
||
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.003063 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002843 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003760 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004511 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.004808 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.002782 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004156 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004652 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004511 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.004808 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.002782 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009460 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003449 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.005840 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004156 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199584
|
||
|
||
|
||
Printed all double excitations greater than 0.002577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4205 % / 0.8781 %
|
||
|
||
||T1||/||T2|| : 8.7181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.975748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.043293 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.043293 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.030453 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.030453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198697
|
||
|
||
|
||
Printed all double excitations greater than 0.022791
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3778373907 10.2814784068
|
||
2 0.9161801060 24.9305288688
|
||
3 1.1113327842 30.2409033750
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.880339573250012
|
||
@@ 6 2 -108.341996857974081
|
||
@@ 6 3 -108.146844179773623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8395 %
|
||
|
||
Double Excitation Contribution : 4.1605 %
|
||
|
||
||T1||/||T2|| : 4.7995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.970520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.058047 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.114332 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.091459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.195795
|
||
|
||
Printed all double excitations greater than 0.040795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1228 %
|
||
|
||
Double Excitation Contribution : 2.8772 %
|
||
|
||
||T1||/||T2|| : 5.8100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.978963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.047465 |
|
||
| 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | -0.042084 |
|
||
| 1 1 5 2 | 5 3 1 1 | 23 7 | 161 | 0.034888 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.038746 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.039335 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.038028 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.057649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.197102
|
||
|
||
Printed all double excitations greater than 0.033925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8604 %
|
||
|
||
Double Excitation Contribution : 8.1396 %
|
||
|
||
||T1||/||T2|| : 3.3594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.747467 |
|
||
| 6 1 | 1 1 | 1 | | 0.567255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.154293 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.070007 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.076632 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.096192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
Printed all single excitations greater than 0.191688
|
||
|
||
Printed all double excitations greater than 0.057060
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3245037737 8.8301968643
|
||
2 0.8838579725 24.0509988776
|
||
3 1.0950247924 29.7971403466
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.933673190216652
|
||
@@ 6 2 -108.374318991405616
|
||
@@ 6 3 -108.163152171491276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3067 % / 0.7208 %
|
||
|
||
||T1||/||T2|| : 9.8145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.985659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032700 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.044328 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198970
|
||
|
||
|
||
Printed all double excitations greater than 0.020273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2508 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1914 % / 0.5579 %
|
||
|
||
||T1||/||T2|| : 11.5095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.968237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 5 1 1 | 17 9 | (-) 201 | -0.019144 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.018240 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.021342 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.017814 |
|
||
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | 0.018374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.199249
|
||
|
||
|
||
Printed all double excitations greater than 0.017312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2929 % / 1.2620 %
|
||
|
||
||T1||/||T2|| : 7.9571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | -0.293877 |
|
||
| 6 1 | 1 1 | 1 | | 0.881982 |
|
||
| 6 1 | 2 2 | 5 | | -0.203454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | -0.031666 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.046089 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.040763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
|
||
Printed all single excitations greater than 0.198439
|
||
|
||
|
||
Printed all double excitations greater than 0.024939
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3778373907 10.2814784068
|
||
2 0.9161801060 24.9305288688
|
||
3 1.1113327842 30.2409033750
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.880339573250012
|
||
@@ 7 2 -108.341996857974095
|
||
@@ 7 3 -108.146844179773623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8395 %
|
||
|
||
Double Excitation Contribution : 4.1605 %
|
||
|
||
||T1||/||T2|| : 4.7995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.970520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.058047 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.091459 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.114332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.195795
|
||
|
||
Printed all double excitations greater than 0.040795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1228 %
|
||
|
||
Double Excitation Contribution : 2.8772 %
|
||
|
||
||T1||/||T2|| : 5.8100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.978963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | -0.042084 |
|
||
| 7 1 3 3 | 2 4 1 1 | 17 9 | 201 | 0.034888 |
|
||
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.047465 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.038746 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.038028 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.039335 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.057649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.197102
|
||
|
||
Printed all double excitations greater than 0.033925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8604 %
|
||
|
||
Double Excitation Contribution : 8.1396 %
|
||
|
||
||T1||/||T2|| : 3.3594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.747467 |
|
||
| 7 1 | 1 1 | 1 | | 0.567255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.096192 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.076632 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.070007 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.154293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
Printed all single excitations greater than 0.191688
|
||
|
||
Printed all double excitations greater than 0.057060
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3245037737 8.8301968643
|
||
2 0.8838579725 24.0509988776
|
||
3 1.0950247924 29.7971403466
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.933673190216652
|
||
@@ 7 2 -108.374318991405616
|
||
@@ 7 3 -108.163152171491276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3067 % / 0.7208 %
|
||
|
||
||T1||/||T2|| : 9.8145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.985659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032609 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.044328 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198970
|
||
|
||
|
||
Printed all double excitations greater than 0.020273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2508 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1914 % / 0.5579 %
|
||
|
||
||T1||/||T2|| : 11.5095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.968237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 8 | (-) 163 | -0.019144 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.018240 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | -0.018374 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.017814 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.021342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.199249
|
||
|
||
|
||
Printed all double excitations greater than 0.017312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2929 % / 1.2620 %
|
||
|
||
||T1||/||T2|| : 7.9571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | -0.293877 |
|
||
| 7 1 | 1 1 | 1 | | 0.881982 |
|
||
| 7 1 | 2 2 | 5 | | -0.203454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.046089 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | -0.031666 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.040763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
|
||
Printed all single excitations greater than 0.198439
|
||
|
||
|
||
Printed all double excitations greater than 0.024939
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4186024669 11.3907525575
|
||
2 0.4384269484 11.9302041421
|
||
3 1.2594930882 34.2725503339
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.839574497054841
|
||
@@ 8 2 -108.819750015492403
|
||
@@ 8 3 -107.998683875696756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5513 %
|
||
|
||
Double Excitation Contribution : 1.4487 %
|
||
|
||
||T1||/||T2|| : 8.2479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.696216 |
|
||
| 7 2 | 1 1 | 3 | | -0.696210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.004947 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.004947 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006999 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006999 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.009807 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.011130 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.009806 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.011130 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.009676 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.005071 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.015717 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.016383 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.013062 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020551 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.009375 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.012658 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007228 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.011933 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008017 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008017 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.012657 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007228 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.009675 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.005071 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.013060 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020552 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.015719 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.016382 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.009376 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.011934 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009283 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008033 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009282 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008033 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.007542 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008154 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.005022 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009714 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.019019 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.005390 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.010892 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.019019 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.009781 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.006009 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.010892 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005138 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.007842 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.005129 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.005841 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.005364 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009088 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009088 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.007842 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.005129 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.017888 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.017888 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005841 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.007744 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.005364 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.007542 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008154 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.005023 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009713 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.005390 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.010892 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.010892 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.019019 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.019019 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.009779 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.006009 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005138 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.007841 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.005128 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005841 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.005129 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.005364 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009088 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009088 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.007841 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.017887 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.005841 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.005364 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.017887 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.007744 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.009157 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.006290 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.016901 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.005071 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.009376 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006571 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013470 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010220 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006319 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006255 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.009676 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.009084 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.011093 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.006427 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.005797 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.016177 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006923 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.005000 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.009675 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.009159 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.005071 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.009376 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.006428 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006923 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.009085 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.005796 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.011092 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.006293 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006571 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013470 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006318 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006254 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.016901 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.016177 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.005001 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.198546
|
||
|
||
Printed all double excitations greater than 0.004814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1676 %
|
||
|
||
Double Excitation Contribution : 1.8324 %
|
||
|
||
||T1||/||T2|| : 7.3194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.696031 |
|
||
| 7 2 | 1 1 | 3 | | 0.696032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.035360 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.030133 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.035360 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.030133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.198159
|
||
|
||
Printed all double excitations greater than 0.027073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7731 %
|
||
|
||
Double Excitation Contribution : 5.2269 %
|
||
|
||
||T1||/||T2|| : 4.2581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.684005 |
|
||
| 7 2 | 2 1 | 4 | | 0.684163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.063009 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.075336 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.075349 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.062996 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.048927 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.057739 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.057731 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.048919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.194703
|
||
|
||
Printed all double excitations greater than 0.045725
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3780184329 10.2864048148
|
||
2 0.4155229762 11.3069553526
|
||
3 1.2443544423 33.8606068235
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.880158531084163
|
||
@@ 8 2 -108.842653987766766
|
||
@@ 8 3 -108.013822521608674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1032 % / 0.3120 %
|
||
|
||
||T1||/||T2|| : 15.4878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.697878 |
|
||
| 7 2 | 1 1 | 3 | | 0.697894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003524 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003524 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004958 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005525 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004957 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005525 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003439 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.007015 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.007520 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008188 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.009033 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004443 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003343 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006153 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003874 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.003449 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003874 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004443 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003343 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003440 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.009459 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008190 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.005840 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.009033 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.007013 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.007520 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006154 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004635 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003994 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004634 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003994 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003707 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003986 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004699 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009113 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.002985 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004055 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003142 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004670 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003500 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.002914 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005047 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | (+) 241 | -0.002631 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | -0.003140 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.006370 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.002680 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.002929 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003915 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | -0.002687 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004554 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.003901 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003379 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.004943 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.002621 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.003534 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004157 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002747 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003911 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.008128 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003220 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008416 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002714 |
|
||
| 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.003062 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.002843 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003760 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003793 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003707 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003986 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004700 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.002985 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005047 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004055 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003142 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009114 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004668 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003500 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.002914 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | (+) 449 | -0.002631 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | -0.003139 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.006370 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.003901 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.002621 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002714 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003793 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004554 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003912 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.008127 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003220 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003379 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.004943 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002747 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.003533 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008417 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.002680 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.002929 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | 0.002687 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003915 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004156 |
|
||
| 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.003063 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.002843 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003760 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.002770 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.004411 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003027 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.008322 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.003945 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002781 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004653 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003180 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003209 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.004988 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.006620 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.004977 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003147 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003054 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004511 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004808 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005435 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.003954 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.002969 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.002870 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006245 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003403 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.003945 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004510 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004808 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.002771 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.004412 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002781 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004652 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.009459 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.002971 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.005840 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003403 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005437 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.002870 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.003953 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003028 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003180 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003209 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.004987 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.006619 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003146 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003053 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.008322 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.003449 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006245 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.004977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199584
|
||
|
||
|
||
Printed all double excitations greater than 0.002577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1282 % / 0.4402 %
|
||
|
||
||T1||/||T2|| : 13.2261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.699260 |
|
||
| 7 2 | 1 1 | 3 | | -0.699224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.017333 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.017332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.199431
|
||
|
||
|
||
Printed all double excitations greater than 0.015079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2029 % / 1.0670 %
|
||
|
||
||T1||/||T2|| : 8.8176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.695380 |
|
||
| 7 2 | 2 1 | 4 | | 0.695366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.026315 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.032469 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.032466 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.026317 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.023029 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.023034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198726
|
||
|
||
|
||
Printed all double excitations greater than 0.022537
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2581769639356537
|
||
Iter. 1: Coupled cluster CCSD energy : -109.2500173123256104
|
||
Iter. 2: Coupled cluster CCSD energy : -109.2573160772010681
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2586795721078943
|
||
Iter. 4: Coupled cluster CCSD energy : -109.2590975236246464
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2591538894734668
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2591582362304905
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2591597517072302
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2591596958755531
|
||
Iter. 9: Coupled cluster CCSD energy : -109.2591596718010436
|
||
Iter. 10: Coupled cluster CCSD energy : -109.2591596579708124
|
||
Iter. 11: Coupled cluster CCSD energy : -109.2591596574296773
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.259159657430
|
||
Final 2-norm of the CC vector function: 9.75985364D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9547361497
|
||
|
||
Total RSTAR energy: -109.2581769639
|
||
|
||
Total CCSD energy: -109.2591596574
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8112477664 22.0751746602
|
||
2 0.8564024264 23.3038954638
|
||
3 0.9496928877 25.8424580499
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.447911891057061
|
||
@@ 1 2 -108.402757231005012
|
||
@@ 1 3 -108.309466769683681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8989 %
|
||
|
||
Double Excitation Contribution : 98.1011 %
|
||
|
||
||T1||/||T2|| : 0.1391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.030144 |
|
||
| 2 2 | 1 1 | 11 | | 0.069407 |
|
||
| 3 3 | 1 1 | 13 | | 0.069405 |
|
||
| 5 5 | 1 1 | 15 | | -0.081065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.373050 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.373047 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.769389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
Printed all single excitations greater than 0.027560
|
||
|
||
Printed all double excitations greater than 0.198092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.2743 %
|
||
|
||
Double Excitation Contribution : 92.7257 %
|
||
|
||
||T1||/||T2|| : 0.2801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.094989 |
|
||
| 5 5 | 1 1 | 15 | | -0.245691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.282249 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.282240 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.589976 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.589963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.053942
|
||
|
||
Printed all double excitations greater than 0.192588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2980 %
|
||
|
||
Double Excitation Contribution : 11.7020 %
|
||
|
||
||T1||/||T2|| : 2.7469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.198572 |
|
||
| 3 3 | 1 1 | 13 | | -0.198599 |
|
||
| 5 5 | 1 1 | 15 | | 0.878665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.116625 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.116627 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.090339 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.086361 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.090341 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.086363 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.092804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.187934
|
||
|
||
Printed all double excitations greater than 0.068417
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8129657482 22.1219233240
|
||
2 0.8787752375 23.9126906208
|
||
3 0.9624845444 26.1905367339
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.446193909223950
|
||
@@ 1 2 -108.380384419965807
|
||
@@ 1 3 -108.296675113026438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0624 % / 99.2516 %
|
||
|
||
||T1||/||T2|| : 0.0831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.057061 |
|
||
| 3 3 | 1 1 | 13 | | 0.057056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.967487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.016565
|
||
|
||
|
||
Printed all double excitations greater than 0.199313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1613 % / 1.3596 %
|
||
|
||
||T1||/||T2|| : 8.0468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.346652 |
|
||
| 1 1 | 2 2 | 7 | | 0.350700 |
|
||
| 5 5 | 1 1 | 15 | | 0.840417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.040589 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.040589 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.043856 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.043854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.198473
|
||
|
||
|
||
Printed all double excitations greater than 0.024665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3784 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6686 % / 0.9529 %
|
||
|
||
||T1||/||T2|| : 6.0947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.743540 |
|
||
| 1 1 | 2 2 | 7 | | 0.408519 |
|
||
| 2 2 | 1 1 | 11 | | 0.344399 |
|
||
| 3 3 | 1 1 | 13 | | 0.344404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.112749 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.037422 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.037422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.197361
|
||
|
||
|
||
Printed all double excitations greater than 0.032382
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5274884596 14.3536911409
|
||
2 0.8732187234 23.7614901817
|
||
3 0.9373034242 25.5053235975
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.731671197815686
|
||
@@ 2 2 -108.385940934031751
|
||
@@ 2 3 -108.321856233220387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.2850 %
|
||
|
||
Double Excitation Contribution : 13.7150 %
|
||
|
||
||T1||/||T2|| : 2.5082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.920552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.262786 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.144453 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.116496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.185779
|
||
|
||
Printed all double excitations greater than 0.074068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.6550 %
|
||
|
||
Double Excitation Contribution : 91.3450 %
|
||
|
||
||T1||/||T2|| : 0.3078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.135005 |
|
||
| 6 5 | 1 1 | 11 | | 0.255060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.597100 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.672388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.058839
|
||
|
||
Printed all double excitations greater than 0.191149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7751 %
|
||
|
||
Double Excitation Contribution : 96.2249 %
|
||
|
||
||T1||/||T2|| : 0.1981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.070768 |
|
||
| 2 1 | 1 2 | 3 | | -0.159965 |
|
||
| 6 5 | 1 1 | 11 | | 0.076369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.426135 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.201097 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.810943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.038859
|
||
|
||
Printed all double excitations greater than 0.196189
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4341873883 11.8148398435
|
||
2 0.7913999709 21.5350886710
|
||
3 0.8659807065 23.5645337223
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.824972269081798
|
||
@@ 2 2 -108.467759686564222
|
||
@@ 2 3 -108.393178950956184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2314 % / 1.6477 %
|
||
|
||
||T1||/||T2|| : 7.2261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.980505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.028606 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.042495 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.034947 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.077504 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.038842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198112
|
||
|
||
|
||
Printed all double excitations greater than 0.027416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4511 %
|
||
|
||
Double Excitation Contribution (+/-): 16.9769 % / 79.5719 %
|
||
|
||
||T1||/||T2|| : 0.1891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.163092 |
|
||
| 2 1 | 2 2 | 4 | | 0.043775 |
|
||
| 6 5 | 1 1 | 11 | | -0.045584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.577076 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.399234 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.636595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.037154
|
||
|
||
|
||
Printed all double excitations greater than 0.196519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1704 %
|
||
|
||
Double Excitation Contribution (+/-): 37.8501 % / 58.9795 %
|
||
|
||
||T1||/||T2|| : 0.1809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.037577 |
|
||
| 6 5 | 1 1 | 11 | | 0.168848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.596668 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.571013 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.471129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.035611
|
||
|
||
|
||
Printed all double excitations greater than 0.196804
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5274884596 14.3536911409
|
||
2 0.8732187234 23.7614901817
|
||
3 0.9373034242 25.5053235975
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.731671197815686
|
||
@@ 3 2 -108.385940934031765
|
||
@@ 3 3 -108.321856233220387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.2850 %
|
||
|
||
Double Excitation Contribution : 13.7150 %
|
||
|
||
||T1||/||T2|| : 2.5082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.920552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.144453 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.262786 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.116496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.185779
|
||
|
||
Printed all double excitations greater than 0.074068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.6550 %
|
||
|
||
Double Excitation Contribution : 91.3450 %
|
||
|
||
||T1||/||T2|| : 0.3078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.135005 |
|
||
| 7 5 | 1 1 | 11 | | 0.255060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.597100 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.672388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.058839
|
||
|
||
Printed all double excitations greater than 0.191149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7751 %
|
||
|
||
Double Excitation Contribution : 96.2249 %
|
||
|
||
||T1||/||T2|| : 0.1981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.070768 |
|
||
| 3 1 | 1 2 | 3 | | -0.159965 |
|
||
| 7 5 | 1 1 | 11 | | 0.076369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.201097 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.426135 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.810943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.038859
|
||
|
||
Printed all double excitations greater than 0.196189
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4341873883 11.8148398435
|
||
2 0.7913999709 21.5350886710
|
||
3 0.8659807065 23.5645337223
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.824972269081798
|
||
@@ 3 2 -108.467759686564222
|
||
@@ 3 3 -108.393178950956184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2314 % / 1.6477 %
|
||
|
||
||T1||/||T2|| : 7.2261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.980505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.028606 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.077504 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.042495 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.034947 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.038842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198112
|
||
|
||
|
||
Printed all double excitations greater than 0.027416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4511 %
|
||
|
||
Double Excitation Contribution (+/-): 16.9769 % / 79.5719 %
|
||
|
||
||T1||/||T2|| : 0.1891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.163092 |
|
||
| 3 1 | 2 2 | 4 | | 0.043775 |
|
||
| 7 5 | 1 1 | 11 | | -0.045584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.577076 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.399234 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.636595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.037154
|
||
|
||
|
||
Printed all double excitations greater than 0.196519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1704 %
|
||
|
||
Double Excitation Contribution (+/-): 37.8501 % / 58.9795 %
|
||
|
||
||T1||/||T2|| : 0.1809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.037577 |
|
||
| 7 5 | 1 1 | 11 | | 0.168848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.571013 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.596668 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.471129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.035611
|
||
|
||
|
||
Printed all double excitations greater than 0.196804
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8364303256 22.7604269557
|
||
2 0.8842108642 24.0606015474
|
||
3 0.9623041051 26.1856267294
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.422729331794912
|
||
@@ 4 2 -108.374948793265943
|
||
@@ 4 3 -108.296855552378446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2960 %
|
||
|
||
Double Excitation Contribution : 99.7040 %
|
||
|
||
||T1||/||T2|| : 0.0545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.047811 |
|
||
| 8 5 | 1 1 | 7 | | -0.024858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.414948 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.887690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.010880
|
||
|
||
Printed all double excitations greater than 0.199704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.488148 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.488154 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.488146 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.488152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.7331 %
|
||
|
||
Double Excitation Contribution : 80.2669 %
|
||
|
||
||T1||/||T2|| : 0.4958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.309326 |
|
||
| 3 2 | 1 1 | 3 | | -0.309326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.582026 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.582026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9321
|
||
|
||
Printed all single excitations greater than 0.088844
|
||
|
||
Printed all double excitations greater than 0.179184
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8070835398 21.9618602909
|
||
2 0.8129660884 22.1219325822
|
||
3 0.8708534290 23.6971272471
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.452076117634391
|
||
@@ 4 2 -108.446193568990168
|
||
@@ 4 3 -108.388306228430025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5887 % / 99.4108 %
|
||
|
||
||T1||/||T2|| : 0.0022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 6 | | -0.001525 |
|
||
| 3 2 | 2 1 | 4 | | 0.001525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.407097 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.888047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.000434
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0624 % / 99.2513 %
|
||
|
||
||T1||/||T2|| : 0.0831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.057071 |
|
||
| 3 2 | 1 1 | 3 | | -0.057071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.467183 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.500303 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.500303 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.467183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.016568
|
||
|
||
|
||
Printed all double excitations greater than 0.199313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1774 % / 97.0286 %
|
||
|
||
||T1||/||T2|| : 0.1695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.114764 |
|
||
| 3 2 | 1 1 | 3 | | -0.114764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.440021 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.513507 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.513507 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.440021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.033431
|
||
|
||
|
||
Printed all double excitations greater than 0.197186
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4273615795 11.6291001357
|
||
2 0.6520830979 17.7440837135
|
||
3 0.8324240779 22.6514114099
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.831798077952300
|
||
@@ 5 2 -108.607076559539578
|
||
@@ 5 3 -108.426735579509725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7865 %
|
||
|
||
Double Excitation Contribution : 3.2135 %
|
||
|
||
||T1||/||T2|| : 5.4880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.690725 |
|
||
| 7 3 | 1 1 | 16 | | 0.690725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038234 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.039113 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.039113 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038234 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.063718 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.043296 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.063718 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.043296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196760
|
||
|
||
Printed all double excitations greater than 0.035853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0653 %
|
||
|
||
Double Excitation Contribution : 2.9347 %
|
||
|
||
||T1||/||T2|| : 5.7511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.668405 |
|
||
| 7 3 | 1 1 | 16 | | 0.668405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.052852 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.047173 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.052852 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.047173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.197043
|
||
|
||
Printed all double excitations greater than 0.034262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9995 %
|
||
|
||
Double Excitation Contribution : 6.0005 %
|
||
|
||
||T1||/||T2|| : 3.9579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.961152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.077352 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.055499 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.089322 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.089322 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.052022 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.050657 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.052022 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.050657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.193907
|
||
|
||
Printed all double excitations greater than 0.048992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3188026768 8.6750621269
|
||
2 0.3687625455 10.0345393086
|
||
3 0.7785153821 21.1844811747
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.940356980580546
|
||
@@ 5 2 -108.890397111901194
|
||
@@ 5 3 -108.480644275365293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1287 % / 0.3581 %
|
||
|
||
||T1||/||T2|| : 14.2971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.694846 |
|
||
| 7 3 | 1 1 | 16 | | 0.694846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003411 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003785 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003785 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003411 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.005377 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005447 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005377 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005447 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003714 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003013 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003140 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003042 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003195 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005500 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008043 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004378 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.002799 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.009556 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.007419 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.002835 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006151 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003734 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003385 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003714 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003140 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004378 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.002799 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.003790 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.007419 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010410 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.009556 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003013 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003042 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003195 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005500 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008043 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010707 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003104 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.002835 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004350 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005416 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004350 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006151 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003734 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003385 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005416 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004039 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004546 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005452 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003224 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007090 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003213 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007090 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010881 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003610 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010881 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005455 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003093 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003343 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004017 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002995 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003538 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003877 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003186 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006144 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003236 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004095 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005492 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004880 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010864 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003204 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011968 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003448 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004212 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010864 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003236 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007970 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005081 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004039 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004546 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005452 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010881 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003224 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003877 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007090 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003213 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010881 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003610 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005455 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003093 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003343 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004017 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007090 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003538 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.002995 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003186 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006144 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010864 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003236 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011968 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003448 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004212 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004095 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005492 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003204 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004880 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010864 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003236 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007970 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005081 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003140 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003140 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.003790 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003104 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010410 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.199513
|
||
|
||
|
||
Printed all double excitations greater than 0.002791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4782 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0846 % / 0.4373 %
|
||
|
||
||T1||/||T2|| : 13.8070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.697247 |
|
||
| 7 3 | 1 1 | 16 | | 0.697247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | 0.003066 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.004069 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.004069 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003066 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005232 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005523 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005232 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005523 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004194 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013743 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003270 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003673 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.002946 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003401 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003192 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003044 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005306 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008009 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005028 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.009291 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.006206 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014010 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003918 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005792 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003987 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003480 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004194 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003401 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005028 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.005741 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.006206 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003782 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013743 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.009291 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.002935 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003270 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003673 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002946 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003192 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003044 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005306 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008009 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.002944 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014010 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003918 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.002935 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004212 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005273 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004212 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005792 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003987 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003480 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.005273 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004156 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004630 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005427 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003219 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006989 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003234 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011103 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003672 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004136 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005373 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003272 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003666 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004095 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.002979 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003458 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.004041 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.003139 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006011 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003092 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004627 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003703 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005760 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.003219 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005027 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003784 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010658 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005547 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002961 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003005 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.012544 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003472 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004291 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003441 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004151 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.004999 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004156 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004630 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005427 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004136 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003219 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004041 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006989 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003234 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011103 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003672 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005373 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003272 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003666 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004095 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003458 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.002979 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003139 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005547 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006011 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004627 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.003219 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010658 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003441 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004151 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003005 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012544 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003472 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004291 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003703 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005760 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002961 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005027 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003092 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003784 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004999 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004704 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006434 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003141 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004045 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004077 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004151 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006798 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003416 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004704 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006434 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003141 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004045 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.005741 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004077 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003782 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004151 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006798 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.002944 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199477
|
||
|
||
|
||
Printed all double excitations greater than 0.002890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4688 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2632 % / 2.2680 %
|
||
|
||
||T1||/||T2|| : 6.2055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.965976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.042999 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.042999 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.071883 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.071883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.197453
|
||
|
||
|
||
Printed all double excitations greater than 0.031819
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3757168082 10.2237744220
|
||
2 0.8974757184 24.4215565917
|
||
3 0.9607793181 26.1441351649
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.883442849234044
|
||
@@ 6 2 -108.361683939059432
|
||
@@ 6 3 -108.298380339363476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2531 %
|
||
|
||
Double Excitation Contribution : 5.7469 %
|
||
|
||
||T1||/||T2|| : 4.0498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.962395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054216 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.151652 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.094534 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.055487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.194168
|
||
|
||
Printed all double excitations greater than 0.047945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9223 %
|
||
|
||
Double Excitation Contribution : 9.0777 %
|
||
|
||
||T1||/||T2|| : 3.1648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.932865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.176259 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.076576 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.100022 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.190706
|
||
|
||
Printed all double excitations greater than 0.060259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.2589 %
|
||
|
||
Double Excitation Contribution : 59.7411 %
|
||
|
||
||T1||/||T2|| : 0.8209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | -0.257861 |
|
||
| 6 1 | 1 1 | 1 | | 0.545745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.547128 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.177283 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.457801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.126900
|
||
|
||
Printed all double excitations greater than 0.154585
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3216594720 8.7527994766
|
||
2 0.8677733736 23.6133146749
|
||
3 0.9115294607 24.8039783738
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.937500185459328
|
||
@@ 6 2 -108.391386283877651
|
||
@@ 6 3 -108.347630196728502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2286 % / 0.9678 %
|
||
|
||
||T1||/||T2|| : 9.0875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.984220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032542 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.054353 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029683 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198800
|
||
|
||
|
||
Printed all double excitations greater than 0.021876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2578 % / 2.0534 %
|
||
|
||
||T1||/||T2|| : 6.5013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.962133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.083627 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.061124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.197675
|
||
|
||
|
||
Printed all double excitations greater than 0.030406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.4939 %
|
||
|
||
Double Excitation Contribution (+/-): 11.0988 % / 62.4072 %
|
||
|
||
||T1||/||T2|| : 0.6004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | -0.147618 |
|
||
| 5 2 | 1 1 | 7 | | -0.154795 |
|
||
| 6 1 | 1 1 | 1 | | 0.452849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.449096 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.321893 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.605318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
|
||
Printed all single excitations greater than 0.102944
|
||
|
||
|
||
Printed all double excitations greater than 0.171471
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3757168082 10.2237744220
|
||
2 0.8974757184 24.4215565917
|
||
3 0.9607793181 26.1441351649
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.883442849234044
|
||
@@ 7 2 -108.361683939059432
|
||
@@ 7 3 -108.298380339363476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2531 %
|
||
|
||
Double Excitation Contribution : 5.7469 %
|
||
|
||
||T1||/||T2|| : 4.0498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.962395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054216 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.094534 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.151652 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.194168
|
||
|
||
Printed all double excitations greater than 0.047945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9223 %
|
||
|
||
Double Excitation Contribution : 9.0777 %
|
||
|
||
||T1||/||T2|| : 3.1648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.932865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.176259 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.076576 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065074 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.100022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.190706
|
||
|
||
Printed all double excitations greater than 0.060259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.2589 %
|
||
|
||
Double Excitation Contribution : 59.7411 %
|
||
|
||
||T1||/||T2|| : 0.8209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | -0.257861 |
|
||
| 7 1 | 1 1 | 1 | | 0.545745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.177283 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.547128 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.457801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.126900
|
||
|
||
Printed all double excitations greater than 0.154585
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3216594720 8.7527994766
|
||
2 0.8677733736 23.6133146749
|
||
3 0.9115294607 24.8039783738
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.937500185459328
|
||
@@ 7 2 -108.391386283877651
|
||
@@ 7 3 -108.347630196728502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2286 % / 0.9678 %
|
||
|
||
||T1||/||T2|| : 9.0875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.984220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029683 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.054353 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032542 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198800
|
||
|
||
|
||
Printed all double excitations greater than 0.021876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2578 % / 2.0534 %
|
||
|
||
||T1||/||T2|| : 6.5013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.962133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.083627 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.061124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.197675
|
||
|
||
|
||
Printed all double excitations greater than 0.030406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.4939 %
|
||
|
||
Double Excitation Contribution (+/-): 11.0988 % / 62.4072 %
|
||
|
||
||T1||/||T2|| : 0.6004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | -0.147618 |
|
||
| 5 3 | 1 1 | 8 | | -0.154795 |
|
||
| 7 1 | 1 1 | 1 | | 0.452849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.321893 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.449096 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.605318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
|
||
Printed all single excitations greater than 0.102944
|
||
|
||
|
||
Printed all double excitations greater than 0.171471
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4121734432 11.2158099235
|
||
2 0.4273613213 11.6290931094
|
||
3 1.0648442573 28.9758862094
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.846986214251331
|
||
@@ 8 2 -108.831798336166543
|
||
@@ 8 3 -108.194315400119208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9956 %
|
||
|
||
Double Excitation Contribution : 2.0044 %
|
||
|
||
||T1||/||T2|| : 6.9921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.693970 |
|
||
| 7 2 | 1 1 | 3 | | -0.693970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007563 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007563 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.009978 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010647 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.009978 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010647 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012453 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008166 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.018526 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.015574 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.014252 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021568 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013729 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015396 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.006620 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013815 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.007598 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.007598 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015396 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.006620 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012453 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008166 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.014252 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021568 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.018526 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.015574 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013729 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013815 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.010112 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008132 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.010112 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008132 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008181 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009498 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010549 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.021624 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006355 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014042 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.021624 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010323 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006618 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008191 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014042 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006596 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005712 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009425 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.006382 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006527 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011140 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.011140 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009425 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.006382 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.021906 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021906 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006527 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010570 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008181 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009498 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010549 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006355 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014042 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014042 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.021624 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.021624 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010323 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006618 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008191 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006596 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005712 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009425 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.006382 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006527 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.006382 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.011140 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011140 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009425 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021906 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006527 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.021906 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010570 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.010648 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.007089 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006834 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020436 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008166 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013729 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.005993 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015778 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011591 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007485 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007020 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012453 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.018295 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.005876 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018855 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.012301 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012453 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.010648 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008166 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013729 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.012301 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.005876 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.018295 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.007089 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006834 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.005993 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015778 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007485 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007020 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020436 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018855 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.197985
|
||
|
||
Printed all double excitations greater than 0.005663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7864 %
|
||
|
||
Double Excitation Contribution : 3.2136 %
|
||
|
||
||T1||/||T2|| : 5.4880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.690727 |
|
||
| 7 2 | 1 1 | 3 | | 0.690726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.063723 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.043295 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.063723 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.043295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.196760
|
||
|
||
Printed all double excitations greater than 0.035853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0217 %
|
||
|
||
Double Excitation Contribution : 99.9783 %
|
||
|
||
||T1||/||T2|| : 0.0147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.009789 |
|
||
| 6 3 | 2 1 | 7 | | -0.003594 |
|
||
| 7 2 | 1 1 | 3 | | -0.009789 |
|
||
| 7 2 | 2 1 | 4 | | 0.003594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.683842 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.683843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.002950
|
||
|
||
Printed all double excitations greater than 0.199978
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3687623505 10.0345340010
|
||
2 0.4026010461 10.9553317483
|
||
3 0.8847206622 24.0744738563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.890397306954426
|
||
@@ 8 2 -108.856558611345378
|
||
@@ 8 3 -108.374438995277046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4782 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0846 % / 0.4373 %
|
||
|
||
||T1||/||T2|| : 13.8071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.697245 |
|
||
| 7 2 | 1 1 | 3 | | 0.697248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003067 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003067 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.004069 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.004069 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.005231 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005523 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.005231 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005523 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003401 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006078 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006841 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009419 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008732 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004241 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003030 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007382 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003652 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003652 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004241 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003030 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003401 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005743 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009419 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003782 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008732 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006078 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006841 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.002943 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007382 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005273 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004213 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005273 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004213 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004156 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004630 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005428 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011104 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003219 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004042 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003234 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004136 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003672 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005369 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003271 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003666 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004097 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006989 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003456 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.002980 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003140 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.006011 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003441 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004151 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005548 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004627 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003704 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005758 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003220 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005027 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004150 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002962 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003007 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012541 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003471 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004290 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010658 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003092 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004999 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003783 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004156 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004630 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005428 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003219 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003234 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006989 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004136 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003672 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011104 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005369 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003270 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003666 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004097 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.002980 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003456 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004041 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003139 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.006011 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004627 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003220 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003092 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003783 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005548 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003007 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012541 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003471 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004290 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003704 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005758 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002962 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005027 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010659 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003441 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004151 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004150 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004998 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005023 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003260 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003673 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010043 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004194 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003142 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004046 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006799 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003192 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003046 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005306 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008011 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005796 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003987 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003481 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004704 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006435 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.003950 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006332 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.002946 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006354 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005583 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004194 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004704 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006435 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005022 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003142 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004046 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006798 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005743 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003781 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005583 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.003949 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.002946 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006332 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003260 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003673 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003192 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003046 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005306 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008011 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003987 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003481 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.002943 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010043 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006354 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199477
|
||
|
||
|
||
Printed all double excitations greater than 0.002889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1069 % / 0.8031 %
|
||
|
||
||T1||/||T2|| : 10.4352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.697651 |
|
||
| 7 2 | 1 1 | 3 | | -0.697651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.032209 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.021931 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.032209 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.021931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4755 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3657 % / 98.1588 %
|
||
|
||
||T1||/||T2|| : 0.1224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | -0.071406 |
|
||
| 8 1 | 1 2 | 2 | | 0.098115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.689165 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.689161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.024294
|
||
|
||
|
||
Printed all double excitations greater than 0.198519
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2591596574296773
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2711049962400409
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2702344811735884
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2706146246239172
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2706340260463236
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2706367929079789
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2706392333584944
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2706399747899866
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2706401507826257
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2706401620617100
|
||
Iter. 10: Coupled cluster CC3 energy : -109.2706401656329831
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.270640165633
|
||
Final 2-norm of the CC vector function: 8.34110157D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9547361497
|
||
|
||
Total RSTAR energy: -109.2591596574
|
||
|
||
Total CC3 energy: -109.2706401656
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.949693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7366820324 20.0461378243
|
||
2 0.7429966541 20.2179674201
|
||
3 0.7718273089 21.0024894460
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.533958133229518
|
||
@@ 1 2 -108.527643511582880
|
||
@@ 1 3 -108.498812856740741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8965 %
|
||
|
||
Double Excitation Contribution : 99.1035 %
|
||
|
||
||T1||/||T2|| : 0.0951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.030743 |
|
||
| 2 2 | 1 1 | 11 | | 0.052269 |
|
||
| 2 2 | 2 1 | 12 | | -0.020649 |
|
||
| 3 3 | 1 1 | 13 | | 0.052269 |
|
||
| 3 3 | 2 1 | 14 | | -0.020649 |
|
||
| 5 5 | 1 1 | 15 | | -0.039562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.368815 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.368815 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.778593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9419
|
||
|
||
Printed all single excitations greater than 0.018937
|
||
|
||
Printed all double excitations greater than 0.199101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4029 %
|
||
|
||
Double Excitation Contribution : 99.5971 %
|
||
|
||
||T1||/||T2|| : 0.0636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | 0.056907 |
|
||
| 5 5 | 4 1 | 18 | | -0.026777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.247053 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.247057 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.633868 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.633868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.012695
|
||
|
||
Printed all double excitations greater than 0.199597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9375 %
|
||
|
||
Double Excitation Contribution : 98.0625 %
|
||
|
||
||T1||/||T2|| : 0.1406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.061386 |
|
||
| 5 5 | 1 1 | 15 | | -0.119196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.249469 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.249471 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.619724 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.619726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.027839
|
||
|
||
Printed all double excitations greater than 0.198053
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.771827
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.740730 20.156297
|
||
2 0.748585 20.370042
|
||
3 0.776950 21.141875
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.776950
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.740626 20.153457
|
||
2 0.748434 20.365936
|
||
3 0.776811 21.138096
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.776811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.740629 20.153533
|
||
2 0.748438 20.366043
|
||
3 0.776814 21.138194
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.493825815422596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9269 %
|
||
|
||
Double Excitation Contribution : 99.0731 %
|
||
|
||
||T1||/||T2|| : 0.0967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.030391 |
|
||
| 2 2 | 1 1 | 11 | | 0.052951 |
|
||
| 2 2 | 2 1 | 12 | | -0.020776 |
|
||
| 3 3 | 1 1 | 13 | | 0.052951 |
|
||
| 3 3 | 2 1 | 14 | | -0.020776 |
|
||
| 5 5 | 1 1 | 15 | | -0.041465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.368862 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.368862 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.779046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
Printed all single excitations greater than 0.019255
|
||
|
||
Printed all double excitations greater than 0.199071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4115 %
|
||
|
||
Double Excitation Contribution : 99.5885 %
|
||
|
||
||T1||/||T2|| : 0.0643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | 0.057324 |
|
||
| 5 5 | 4 1 | 18 | | -0.027397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.251681 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.251681 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.632116 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.632116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.012829
|
||
|
||
Printed all double excitations greater than 0.199588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0999 %
|
||
|
||
Double Excitation Contribution : 97.9001 %
|
||
|
||
||T1||/||T2|| : 0.1465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.063839 |
|
||
| 5 5 | 1 1 | 15 | | -0.124326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.253763 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.253763 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.618908 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.618908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.028982
|
||
|
||
Printed all double excitations greater than 0.197889
|
||
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= 0.748438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.741228 20.169833
|
||
2 0.749267 20.388605
|
||
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= 0.749267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.741211 20.169389
|
||
2 0.749244 20.387974
|
||
|
||
Converged root to diff. 0.000023 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.521395878676429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9316 %
|
||
|
||
Double Excitation Contribution : 99.0684 %
|
||
|
||
||T1||/||T2|| : 0.0970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.030381 |
|
||
| 2 2 | 1 1 | 11 | | 0.053051 |
|
||
| 2 2 | 2 1 | 12 | | -0.020786 |
|
||
| 3 3 | 1 1 | 13 | | 0.053051 |
|
||
| 3 3 | 2 1 | 14 | | -0.020786 |
|
||
| 5 5 | 1 1 | 15 | | -0.041726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.368816 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.368816 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.779122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9425
|
||
|
||
Printed all single excitations greater than 0.019303
|
||
|
||
Printed all double excitations greater than 0.199066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4127 %
|
||
|
||
Double Excitation Contribution : 99.5873 %
|
||
|
||
||T1||/||T2|| : 0.0644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | 0.057384 |
|
||
| 5 5 | 4 1 | 18 | | -0.027479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.252276 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.252276 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.631872 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.631871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.012848
|
||
|
||
Printed all double excitations greater than 0.199587
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.741211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.741380 20.173970
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.741380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.741376 20.173880
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.529263679295781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9318 %
|
||
|
||
Double Excitation Contribution : 99.0682 %
|
||
|
||
||T1||/||T2|| : 0.0970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.030381 |
|
||
| 2 2 | 1 1 | 11 | | 0.053059 |
|
||
| 2 2 | 2 1 | 12 | | -0.020791 |
|
||
| 3 3 | 1 1 | 13 | | 0.053059 |
|
||
| 3 3 | 2 1 | 14 | | -0.020791 |
|
||
| 5 5 | 1 1 | 15 | | -0.041733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.368833 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.368833 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.779103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9425
|
||
|
||
Printed all single excitations greater than 0.019306
|
||
|
||
Printed all double excitations greater than 0.199066
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.962485
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7413348685 20.1727479355
|
||
2 0.8755062530 23.8237370299
|
||
3 0.9124763671 24.8297450081
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.529305297114490
|
||
@@ 1 2 -108.395133912584285
|
||
@@ 1 3 -108.358163798518078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0613 % / 99.5559 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.042045 |
|
||
| 3 3 | 1 1 | 13 | | 0.042045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.971307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.012374
|
||
|
||
|
||
Printed all double excitations greater than 0.199617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2790 % / 1.8589 %
|
||
|
||
||T1||/||T2|| : 6.7658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.347964 |
|
||
| 1 1 | 2 2 | 7 | | 0.349944 |
|
||
| 5 5 | 1 1 | 15 | | 0.834856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.049583 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.049583 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.033077 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.055977 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.055977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.197851
|
||
|
||
|
||
Printed all double excitations greater than 0.029243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.0281 %
|
||
|
||
Double Excitation Contribution (+/-): 74.4100 % / 2.5619 %
|
||
|
||
||T1||/||T2|| : 0.5470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.146011 |
|
||
| 2 2 | 1 1 | 11 | | -0.291386 |
|
||
| 3 3 | 1 1 | 13 | | -0.291390 |
|
||
| 5 5 | 1 1 | 15 | | 0.167135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.844142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.095975
|
||
|
||
|
||
Printed all double excitations greater than 0.175467
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.912476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.742454 20.203214
|
||
2 0.875591 23.826037
|
||
3 0.913803 24.865832
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.913803
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.742425 20.202419
|
||
2 0.875591 23.826037
|
||
3 0.913778 24.865174
|
||
|
||
Converged root to diff. 0.000024 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.356861795846513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0612 % / 99.5534 %
|
||
|
||
||T1||/||T2|| : 0.0622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.042196 |
|
||
| 3 3 | 1 1 | 13 | | 0.042196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.971241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.012415
|
||
|
||
|
||
Printed all double excitations greater than 0.199614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2703 % / 1.8486 %
|
||
|
||
||T1||/||T2|| : 6.7967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.347928 |
|
||
| 1 1 | 2 2 | 7 | | 0.349912 |
|
||
| 5 5 | 1 1 | 15 | | 0.835076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.049397 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.049397 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.031804 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.055751 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.055751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.197870
|
||
|
||
|
||
Printed all double excitations greater than 0.029113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.7964 %
|
||
|
||
Double Excitation Contribution (+/-): 73.6661 % / 2.5375 %
|
||
|
||
||T1||/||T2|| : 0.5588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.147912 |
|
||
| 2 2 | 1 1 | 11 | | -0.298409 |
|
||
| 3 3 | 1 1 | 13 | | -0.298412 |
|
||
| 5 5 | 1 1 | 15 | | 0.163725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.839815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.097563
|
||
|
||
|
||
Printed all double excitations greater than 0.174589
|
||
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= 0.875591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.743260 20.225130
|
||
2 0.875655 23.827793
|
||
|
||
Converged root to diff. -0.000065 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.394984862631787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0612 % / 99.5506 %
|
||
|
||
||T1||/||T2|| : 0.0624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.042360 |
|
||
| 3 3 | 1 1 | 13 | | 0.042360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.971190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.012460
|
||
|
||
|
||
Printed all double excitations greater than 0.199611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2686 % / 1.8397 %
|
||
|
||
||T1||/||T2|| : 6.8142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.347903 |
|
||
| 1 1 | 2 2 | 7 | | 0.349913 |
|
||
| 5 5 | 1 1 | 15 | | 0.835154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.049252 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.049252 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.031570 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.055532 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.055532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.197881
|
||
|
||
|
||
Printed all double excitations greater than 0.029040
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.743260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.746010 20.299967
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.746010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.745955 20.298473
|
||
|
||
Converged root to diff. 0.000055 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.524684974333695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0611 % / 99.5416 %
|
||
|
||
||T1||/||T2|| : 0.0632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.042889 |
|
||
| 3 3 | 1 1 | 13 | | 0.042889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.971023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.012606
|
||
|
||
|
||
Printed all double excitations greater than 0.199602
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.937303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5196326871 14.1399246975
|
||
2 0.7796634142 21.2157207180
|
||
3 0.8476710783 23.0663033953
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.751007478505755
|
||
@@ 2 2 -108.490976751443114
|
||
@@ 2 3 -108.422969087333072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.3187 %
|
||
|
||
Double Excitation Contribution : 20.6813 %
|
||
|
||
||T1||/||T2|| : 1.9584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.882080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.332438 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.182139 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.158647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.178122
|
||
|
||
Printed all double excitations greater than 0.090953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.3544 %
|
||
|
||
Double Excitation Contribution : 88.6456 %
|
||
|
||
||T1||/||T2|| : 0.3579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.077311 |
|
||
| 6 5 | 1 1 | 11 | | 0.323959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.539397 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.222098 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.699331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.067393
|
||
|
||
Printed all double excitations greater than 0.188304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3663 %
|
||
|
||
Double Excitation Contribution : 98.6337 %
|
||
|
||
||T1||/||T2|| : 0.1177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.035137 |
|
||
| 2 1 | 1 2 | 3 | | -0.066360 |
|
||
| 6 5 | 1 1 | 11 | | 0.084971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.444478 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.222592 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.821529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.023378
|
||
|
||
Printed all double excitations greater than 0.198629
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.847671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519967 14.149016
|
||
2 0.782480 21.292364
|
||
3 0.850333 23.138737
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.850333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519958 14.148774
|
||
2 0.782409 21.290423
|
||
3 0.850257 23.136656
|
||
|
||
Converged root to diff. 0.000076 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.420383659699638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.6122 %
|
||
|
||
Double Excitation Contribution : 20.3878 %
|
||
|
||
||T1||/||T2|| : 1.9761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.883742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.329776 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.180610 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.157172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.178451
|
||
|
||
Printed all double excitations greater than 0.090306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1741 %
|
||
|
||
Double Excitation Contribution : 88.8259 %
|
||
|
||
||T1||/||T2|| : 0.3547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.078480 |
|
||
| 6 5 | 1 1 | 11 | | 0.320918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.541804 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.221361 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.698591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.066855
|
||
|
||
Printed all double excitations greater than 0.188495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3936 %
|
||
|
||
Double Excitation Contribution : 98.6064 %
|
||
|
||
||T1||/||T2|| : 0.1189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.036099 |
|
||
| 2 1 | 1 2 | 3 | | -0.067802 |
|
||
| 6 5 | 1 1 | 11 | | 0.084971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.444675 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.222024 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.821228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.023610
|
||
|
||
Printed all double excitations greater than 0.198602
|
||
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= 0.782409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520200 14.155362
|
||
2 0.784427 21.345338
|
||
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= 0.784427
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520194 14.155188
|
||
2 0.784375 21.343923
|
||
|
||
Converged root to diff. 0.000052 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.486265393408317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.8165 %
|
||
|
||
Double Excitation Contribution : 20.1835 %
|
||
|
||
||T1||/||T2|| : 1.9886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.884898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.327915 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.179565 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.156087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.178680
|
||
|
||
Printed all double excitations greater than 0.089852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.0484 %
|
||
|
||
Double Excitation Contribution : 88.9516 %
|
||
|
||
||T1||/||T2|| : 0.3524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.079346 |
|
||
| 6 5 | 1 1 | 11 | | 0.318762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.543342 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.221024 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.698119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.066478
|
||
|
||
Printed all double excitations greater than 0.188628
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.520194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.521061 14.178796
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.521061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.521059 14.178730
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.749581421616213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.5196 %
|
||
|
||
Double Excitation Contribution : 19.4804 %
|
||
|
||
||T1||/||T2|| : 2.0331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.888860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.321386 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.175997 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.152323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.179465
|
||
|
||
Printed all double excitations greater than 0.088273
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.865981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4329516829 11.7812145885
|
||
2 0.7026905685 19.1211830404
|
||
3 0.7640674330 20.7913324815
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.837688482704110
|
||
@@ 2 2 -108.567949597123587
|
||
@@ 2 3 -108.506572732640549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2918 % / 2.2931 %
|
||
|
||
||T1||/||T2|| : 6.1389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.976814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.048454 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.041742 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.098519 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.052530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197398
|
||
|
||
|
||
Printed all double excitations greater than 0.032155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9342 %
|
||
|
||
Double Excitation Contribution (+/-): 21.3951 % / 76.6707 %
|
||
|
||
||T1||/||T2|| : 0.1404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | 0.032504 |
|
||
| 2 1 | 1 2 | 3 | | -0.109514 |
|
||
| 2 1 | 2 2 | 4 | | 0.038774 |
|
||
| 4 3 | 1 1 | 10 | | -0.032504 |
|
||
| 6 5 | 1 1 | 11 | | -0.056054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.581392 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.450399 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.605221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.027815
|
||
|
||
|
||
Printed all double excitations greater than 0.198056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9622 %
|
||
|
||
Double Excitation Contribution (+/-): 35.7516 % / 59.2862 %
|
||
|
||
||T1||/||T2|| : 0.2285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.218718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.583092 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.538097 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.519957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.044552
|
||
|
||
|
||
Printed all double excitations greater than 0.194975
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.764067
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433071 11.784457
|
||
2 0.705688 19.202740
|
||
3 0.767619 20.887981
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.767619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433075 11.784571
|
||
2 0.705587 19.199985
|
||
3 0.767500 20.884731
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.767500
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433075 11.784567
|
||
2 0.705590 19.200076
|
||
3 0.767504 20.884840
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.503136376874579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4471 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2892 % / 2.2637 %
|
||
|
||
||T1||/||T2|| : 6.1783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.976985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.048151 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.041474 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.097646 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.051997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197431
|
||
|
||
|
||
Printed all double excitations greater than 0.031955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9693 %
|
||
|
||
Double Excitation Contribution (+/-): 21.1179 % / 76.9129 %
|
||
|
||
||T1||/||T2|| : 0.1417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | 0.032623 |
|
||
| 2 1 | 1 2 | 3 | | -0.110891 |
|
||
| 2 1 | 2 2 | 4 | | 0.038813 |
|
||
| 4 3 | 1 1 | 10 | | -0.032623 |
|
||
| 6 5 | 1 1 | 11 | | -0.056209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.580967 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.447392 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.607997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.028066
|
||
|
||
|
||
Printed all double excitations greater than 0.198021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8480 %
|
||
|
||
Double Excitation Contribution (+/-): 35.9439 % / 59.2080 %
|
||
|
||
||T1||/||T2|| : 0.2257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.216135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.584529 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.540077 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.516992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.044037
|
||
|
||
|
||
Printed all double excitations greater than 0.195092
|
||
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= 0.705590
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433139 11.786312
|
||
2 0.707316 19.247048
|
||
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= 0.707316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433142 11.786385
|
||
2 0.707270 19.245789
|
||
|
||
Converged root to diff. 0.000046 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.563370405542315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2879 % / 2.2475 %
|
||
|
||
||T1||/||T2|| : 6.2001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.977079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.047995 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.041343 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.097163 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.051690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197448
|
||
|
||
|
||
Printed all double excitations greater than 0.031846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 20.9672 % / 77.0415 %
|
||
|
||
||T1||/||T2|| : 0.1425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | 0.032690 |
|
||
| 2 1 | 1 2 | 3 | | -0.111767 |
|
||
| 2 1 | 2 2 | 4 | | 0.038855 |
|
||
| 4 3 | 1 1 | 10 | | -0.032690 |
|
||
| 6 5 | 1 1 | 11 | | -0.056256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.580915 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.445746 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.609401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.028223
|
||
|
||
|
||
Printed all double excitations greater than 0.197999
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.433142
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433457 11.794958
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.433457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433457 11.794969
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.837183032931023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2821 % / 2.1840 %
|
||
|
||
||T1||/||T2|| : 6.2890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.977452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.047302 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.040729 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.095252 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.050528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.197519
|
||
|
||
|
||
Printed all double excitations greater than 0.031407
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.937303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5196326871 14.1399246975
|
||
2 0.7796634142 21.2157207180
|
||
3 0.8476710783 23.0663033953
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.751007478505755
|
||
@@ 3 2 -108.490976751443100
|
||
@@ 3 3 -108.422969087333072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.3187 %
|
||
|
||
Double Excitation Contribution : 20.6813 %
|
||
|
||
||T1||/||T2|| : 1.9584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.882080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.182139 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.332438 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.158647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.178122
|
||
|
||
Printed all double excitations greater than 0.090953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.3544 %
|
||
|
||
Double Excitation Contribution : 88.6456 %
|
||
|
||
||T1||/||T2|| : 0.3579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.077311 |
|
||
| 7 5 | 1 1 | 11 | | 0.323959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.539397 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.699331 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.222098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.067393
|
||
|
||
Printed all double excitations greater than 0.188304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3663 %
|
||
|
||
Double Excitation Contribution : 98.6337 %
|
||
|
||
||T1||/||T2|| : 0.1177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.035137 |
|
||
| 3 1 | 1 2 | 3 | | -0.066360 |
|
||
| 7 5 | 1 1 | 11 | | 0.084971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.222592 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.444478 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.821529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.023378
|
||
|
||
Printed all double excitations greater than 0.198629
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.847671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519967 14.149016
|
||
2 0.782480 21.292364
|
||
3 0.850333 23.138737
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.850333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519958 14.148774
|
||
2 0.782409 21.290423
|
||
3 0.850257 23.136656
|
||
|
||
Converged root to diff. 0.000076 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.420383659699638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.6122 %
|
||
|
||
Double Excitation Contribution : 20.3878 %
|
||
|
||
||T1||/||T2|| : 1.9761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.883742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.180610 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.329776 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.157172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.178451
|
||
|
||
Printed all double excitations greater than 0.090306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1741 %
|
||
|
||
Double Excitation Contribution : 88.8259 %
|
||
|
||
||T1||/||T2|| : 0.3547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.078480 |
|
||
| 7 5 | 1 1 | 11 | | 0.320918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.541804 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.698591 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.221361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.066855
|
||
|
||
Printed all double excitations greater than 0.188495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3936 %
|
||
|
||
Double Excitation Contribution : 98.6064 %
|
||
|
||
||T1||/||T2|| : 0.1189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.036099 |
|
||
| 3 1 | 1 2 | 3 | | -0.067802 |
|
||
| 7 5 | 1 1 | 11 | | 0.084971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.222024 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.444675 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.821228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.023610
|
||
|
||
Printed all double excitations greater than 0.198602
|
||
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= 0.782409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520200 14.155362
|
||
2 0.784427 21.345338
|
||
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= 0.784427
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520194 14.155188
|
||
2 0.784375 21.343923
|
||
|
||
Converged root to diff. 0.000052 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.486265393408317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.8165 %
|
||
|
||
Double Excitation Contribution : 20.1835 %
|
||
|
||
||T1||/||T2|| : 1.9886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.884898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.179565 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.327915 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.156087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.178680
|
||
|
||
Printed all double excitations greater than 0.089852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.0484 %
|
||
|
||
Double Excitation Contribution : 88.9516 %
|
||
|
||
||T1||/||T2|| : 0.3524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.079346 |
|
||
| 7 5 | 1 1 | 11 | | 0.318762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.543342 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.698119 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.221024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.066478
|
||
|
||
Printed all double excitations greater than 0.188628
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.520194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.521061 14.178796
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.521061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.521059 14.178730
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.749581421616199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.5196 %
|
||
|
||
Double Excitation Contribution : 19.4804 %
|
||
|
||
||T1||/||T2|| : 2.0331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.888860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.175997 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.321386 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.152323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.179465
|
||
|
||
Printed all double excitations greater than 0.088273
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.865981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4329516829 11.7812145885
|
||
2 0.7026905685 19.1211830404
|
||
3 0.7640674330 20.7913324815
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.837688482704110
|
||
@@ 3 2 -108.567949597123587
|
||
@@ 3 3 -108.506572732640549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2918 % / 2.2931 %
|
||
|
||
||T1||/||T2|| : 6.1389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.976814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.098519 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.048454 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.041742 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.052530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197398
|
||
|
||
|
||
Printed all double excitations greater than 0.032155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9342 %
|
||
|
||
Double Excitation Contribution (+/-): 21.3951 % / 76.6707 %
|
||
|
||
||T1||/||T2|| : 0.1404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | -0.032504 |
|
||
| 3 1 | 1 2 | 3 | | -0.109514 |
|
||
| 3 1 | 2 2 | 4 | | 0.038774 |
|
||
| 4 2 | 1 1 | 5 | | -0.032504 |
|
||
| 7 5 | 1 1 | 11 | | -0.056054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.581392 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.450399 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.605221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.027815
|
||
|
||
|
||
Printed all double excitations greater than 0.198056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9622 %
|
||
|
||
Double Excitation Contribution (+/-): 35.7516 % / 59.2862 %
|
||
|
||
||T1||/||T2|| : 0.2285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.218718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.538097 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.583092 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.519957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.044552
|
||
|
||
|
||
Printed all double excitations greater than 0.194975
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.764067
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433071 11.784457
|
||
2 0.705688 19.202740
|
||
3 0.767619 20.887981
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.767619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433075 11.784571
|
||
2 0.705587 19.199985
|
||
3 0.767500 20.884731
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.767500
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433075 11.784567
|
||
2 0.705590 19.200076
|
||
3 0.767504 20.884840
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.503136376874579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4471 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2892 % / 2.2637 %
|
||
|
||
||T1||/||T2|| : 6.1783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.976985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.097646 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.048151 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.041474 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.051997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197431
|
||
|
||
|
||
Printed all double excitations greater than 0.031955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9693 %
|
||
|
||
Double Excitation Contribution (+/-): 21.1179 % / 76.9129 %
|
||
|
||
||T1||/||T2|| : 0.1417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | -0.032623 |
|
||
| 3 1 | 1 2 | 3 | | -0.110891 |
|
||
| 3 1 | 2 2 | 4 | | 0.038813 |
|
||
| 4 2 | 1 1 | 5 | | -0.032623 |
|
||
| 7 5 | 1 1 | 11 | | -0.056209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.580967 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.447392 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.607997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.028066
|
||
|
||
|
||
Printed all double excitations greater than 0.198021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8480 %
|
||
|
||
Double Excitation Contribution (+/-): 35.9439 % / 59.2080 %
|
||
|
||
||T1||/||T2|| : 0.2257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.216135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.540077 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.584529 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.516992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.044037
|
||
|
||
|
||
Printed all double excitations greater than 0.195092
|
||
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= 0.705590
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433139 11.786312
|
||
2 0.707316 19.247048
|
||
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= 0.707316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433142 11.786385
|
||
2 0.707270 19.245789
|
||
|
||
Converged root to diff. 0.000046 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.563370405542301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2879 % / 2.2475 %
|
||
|
||
||T1||/||T2|| : 6.2001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.977079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.097163 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.047995 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.041343 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.051690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197448
|
||
|
||
|
||
Printed all double excitations greater than 0.031846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 20.9672 % / 77.0415 %
|
||
|
||
||T1||/||T2|| : 0.1425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | -0.032690 |
|
||
| 3 1 | 1 2 | 3 | | -0.111767 |
|
||
| 3 1 | 2 2 | 4 | | 0.038855 |
|
||
| 4 2 | 1 1 | 5 | | -0.032690 |
|
||
| 7 5 | 1 1 | 11 | | -0.056256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.580915 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.445746 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.609401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.028223
|
||
|
||
|
||
Printed all double excitations greater than 0.197999
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.433142
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433457 11.794958
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.433457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433457 11.794969
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.837183032931023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2821 % / 2.1840 %
|
||
|
||
||T1||/||T2|| : 6.2890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.977452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.095252 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.047302 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.040729 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.050528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.197519
|
||
|
||
|
||
Printed all double excitations greater than 0.031407
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.962304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7425696413 20.2063478116
|
||
2 0.8168579765 22.2278362439
|
||
3 0.8862130193 24.1150829595
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.528070524350440
|
||
@@ 4 2 -108.453782189120432
|
||
@@ 4 3 -108.384427146352351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2083 %
|
||
|
||
Double Excitation Contribution : 99.7917 %
|
||
|
||
||T1||/||T2|| : 0.0457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.040924 |
|
||
| 8 5 | 1 1 | 7 | | -0.019234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.355032 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.912445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.009128
|
||
|
||
Printed all double excitations greater than 0.199792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.489061 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.489062 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.489061 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.489062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0240 %
|
||
|
||
Double Excitation Contribution : 99.9760 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.006110 |
|
||
| 3 2 | 1 1 | 3 | | -0.006110 |
|
||
| 8 5 | 1 1 | 7 | | -0.012232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.219588 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.541161 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.402219 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.402219 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.541161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.003096
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.886213
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.745080 20.274669
|
||
2 0.818434 22.270721
|
||
3 0.888467 24.176406
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.888467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.745008 20.272707
|
||
2 0.818388 22.269477
|
||
3 0.888402 24.174652
|
||
|
||
Converged root to diff. 0.000064 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.382238006005025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2103 %
|
||
|
||
Double Excitation Contribution : 99.7897 %
|
||
|
||
||T1||/||T2|| : 0.0459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.041064 |
|
||
| 8 5 | 1 1 | 7 | | -0.019440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.358150 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.911324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.009172
|
||
|
||
Printed all double excitations greater than 0.199790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.489029 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.489029 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.489029 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.489029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0204 %
|
||
|
||
Double Excitation Contribution : 99.9796 %
|
||
|
||
||T1||/||T2|| : 0.0143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.005062 |
|
||
| 3 2 | 1 1 | 3 | | -0.005062 |
|
||
| 8 5 | 1 1 | 7 | | -0.011863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.212843 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.538762 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.407149 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.407149 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.538762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.002858
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.818388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.747195 20.332215
|
||
2 0.819781 22.307380
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.819781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.747153 20.331062
|
||
2 0.819754 22.306640
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.450886201500850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2121 %
|
||
|
||
Double Excitation Contribution : 99.7879 %
|
||
|
||
||T1||/||T2|| : 0.0461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.041192 |
|
||
| 8 5 | 1 1 | 7 | | -0.019610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.360713 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.910396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.009212
|
||
|
||
Printed all double excitations greater than 0.199788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.489001 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.489001 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.489001 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.489001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.747153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.749304 20.389602
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.749304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.749242 20.387912
|
||
|
||
Converged root to diff. 0.000062 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.521398176194907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2139 %
|
||
|
||
Double Excitation Contribution : 99.7861 %
|
||
|
||
||T1||/||T2|| : 0.0463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.041313 |
|
||
| 8 5 | 1 1 | 7 | | -0.019776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.363154 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.909496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.009249
|
||
|
||
Printed all double excitations greater than 0.199786
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.870853
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7131064374 19.4046132498
|
||
2 0.7433628003 20.2279307665
|
||
3 0.7965884226 21.6762736248
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.557533728264602
|
||
@@ 4 2 -108.527277365328445
|
||
@@ 4 3 -108.474051743023949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5499 % / 99.4472 %
|
||
|
||
||T1||/||T2|| : 0.0054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.003678 |
|
||
| 3 2 | 1 1 | 3 | | 0.003678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.348325 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.908100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.001080
|
||
|
||
|
||
Printed all double excitations greater than 0.199997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0612 % / 99.5494 %
|
||
|
||
||T1||/||T2|| : 0.0625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.042427 |
|
||
| 3 2 | 1 1 | 3 | | -0.042427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.470610 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.500572 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.500572 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.470610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.012479
|
||
|
||
|
||
Printed all double excitations greater than 0.199610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2156 % / 98.5938 %
|
||
|
||
||T1||/||T2|| : 0.1098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.073634 |
|
||
| 2 3 | 2 1 | 6 | | -0.023035 |
|
||
| 3 2 | 1 1 | 3 | | -0.073634 |
|
||
| 3 2 | 2 1 | 4 | | 0.023035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.457887 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.495574 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.495574 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.457887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
|
||
Printed all single excitations greater than 0.021822
|
||
|
||
|
||
Printed all double excitations greater than 0.198806
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.796588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.715511 19.470032
|
||
2 0.744926 20.270467
|
||
3 0.798443 21.726739
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.798443
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.715452 19.468442
|
||
2 0.744888 20.269428
|
||
3 0.798398 21.725523
|
||
|
||
Converged root to diff. 0.000045 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.472241847104200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5523 % / 99.4450 %
|
||
|
||
||T1||/||T2|| : 0.0052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.003487 |
|
||
| 2 3 | 2 1 | 6 | | -0.001054 |
|
||
| 3 2 | 1 1 | 3 | | 0.003487 |
|
||
| 3 2 | 2 1 | 4 | | 0.001054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.351215 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.907273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.001030
|
||
|
||
|
||
Printed all double excitations greater than 0.199997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0612 % / 99.5459 %
|
||
|
||
||T1||/||T2|| : 0.0628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.042634 |
|
||
| 3 2 | 1 1 | 3 | | -0.042634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.470575 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.500517 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.500517 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.470575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.012536
|
||
|
||
|
||
Printed all double excitations greater than 0.199607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2173 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2133 % / 98.5694 %
|
||
|
||
||T1||/||T2|| : 0.1110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.074491 |
|
||
| 2 3 | 2 1 | 6 | | -0.023191 |
|
||
| 3 2 | 1 1 | 3 | | -0.074491 |
|
||
| 3 2 | 2 1 | 4 | | 0.023191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.457496 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.496453 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.496453 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.457496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.022067
|
||
|
||
|
||
Printed all double excitations greater than 0.198779
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.744888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.717106 19.513458
|
||
2 0.745977 20.299058
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.745977
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.717073 19.512557
|
||
2 0.745955 20.298466
|
||
|
||
Converged root to diff. 0.000022 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.524685224819336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0026 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5538 % / 99.4437 %
|
||
|
||
||T1||/||T2|| : 0.0051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.003419 |
|
||
| 2 3 | 2 1 | 6 | | -0.001064 |
|
||
| 3 2 | 1 1 | 3 | | 0.003419 |
|
||
| 3 2 | 2 1 | 4 | | 0.001064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.353116 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.906718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.001013
|
||
|
||
|
||
Printed all double excitations greater than 0.199997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3967 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0612 % / 99.5422 %
|
||
|
||
||T1||/||T2|| : 0.0631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.042853 |
|
||
| 3 2 | 1 1 | 3 | | -0.042853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.470544 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.500482 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.500482 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.470544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.012596
|
||
|
||
|
||
Printed all double excitations greater than 0.199603
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.717073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.717940 19.536143
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.717940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.717914 19.535440
|
||
|
||
Converged root to diff. 0.000026 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.552725934901417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5546 % / 99.4429 %
|
||
|
||
||T1||/||T2|| : 0.0049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.003313 |
|
||
| 2 3 | 2 1 | 6 | | -0.001081 |
|
||
| 3 2 | 1 1 | 3 | | 0.003313 |
|
||
| 3 2 | 2 1 | 4 | | 0.001081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.354080 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.906443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.000986
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.832424
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4195215172 11.4157611895
|
||
2 0.6230817009 16.9549155561
|
||
3 0.8291633745 22.5626831576
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.851118648410974
|
||
@@ 5 2 -108.647558464781554
|
||
@@ 5 3 -108.441476791088277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3790 %
|
||
|
||
Double Excitation Contribution : 3.6210 %
|
||
|
||
||T1||/||T2|| : 5.1592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.689722 |
|
||
| 7 3 | 1 1 | 16 | | 0.689722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038490 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038490 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.076627 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.046776 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076627 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.046776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196346
|
||
|
||
Printed all double excitations greater than 0.038058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7020 %
|
||
|
||
Double Excitation Contribution : 3.2980 %
|
||
|
||
||T1||/||T2|| : 5.4149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.671810 |
|
||
| 7 3 | 1 1 | 16 | | 0.671810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.063648 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.050580 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.063648 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.050580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.196674
|
||
|
||
Printed all double excitations greater than 0.036321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1527 %
|
||
|
||
Double Excitation Contribution : 7.8473 %
|
||
|
||
||T1||/||T2|| : 3.4268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.951756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.083677 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.057489 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.103218 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.103218 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076901 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.057996 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076901 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.057996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.191992
|
||
|
||
Printed all double excitations greater than 0.056026
|
||
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= 0.829163
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419541 11.416281
|
||
2 0.623128 16.956182
|
||
3 0.829164 22.562708
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.441475885089062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3790 %
|
||
|
||
Double Excitation Contribution : 3.6210 %
|
||
|
||
||T1||/||T2|| : 5.1592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.689722 |
|
||
| 7 3 | 1 1 | 16 | | 0.689722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038490 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038490 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.076627 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.046776 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076627 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.046776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196346
|
||
|
||
Printed all double excitations greater than 0.038058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7020 %
|
||
|
||
Double Excitation Contribution : 3.2980 %
|
||
|
||
||T1||/||T2|| : 5.4149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.671809 |
|
||
| 7 3 | 1 1 | 16 | | 0.671809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.063646 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.050580 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.063646 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.050580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.196674
|
||
|
||
Printed all double excitations greater than 0.036321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1527 %
|
||
|
||
Double Excitation Contribution : 7.8473 %
|
||
|
||
||T1||/||T2|| : 3.4268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.951756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.083677 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.057489 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.103218 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.103218 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076901 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.057996 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076901 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.057996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.191992
|
||
|
||
Printed all double excitations greater than 0.056026
|
||
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= 0.623128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.420681 11.447317
|
||
2 0.625899 17.031569
|
||
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= 0.625899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.420668 11.446945
|
||
2 0.625866 17.030693
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.644773705894195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4201 %
|
||
|
||
Double Excitation Contribution : 3.5799 %
|
||
|
||
||T1||/||T2|| : 5.1898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.689840 |
|
||
| 7 3 | 1 1 | 16 | | 0.689840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038446 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038446 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.075398 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.046545 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.075398 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.046545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196388
|
||
|
||
Printed all double excitations greater than 0.037841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7273 %
|
||
|
||
Double Excitation Contribution : 3.2727 %
|
||
|
||
||T1||/||T2|| : 5.4365
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.671562 |
|
||
| 7 3 | 1 1 | 16 | | 0.671562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.062650 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.050447 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.062650 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.050447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.196700
|
||
|
||
Printed all double excitations greater than 0.036181
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.420668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.421633 11.473219
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.421633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.421629 11.473108
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.849011199443737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4532 %
|
||
|
||
Double Excitation Contribution : 3.5468 %
|
||
|
||
||T1||/||T2|| : 5.2148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.689937 |
|
||
| 7 3 | 1 1 | 16 | | 0.689937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038402 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038402 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.074410 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.046358 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.074410 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.046358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196421
|
||
|
||
Printed all double excitations greater than 0.037666
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.778515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3174856476 8.6392239385
|
||
2 0.3651809963 9.9370803975
|
||
3 0.7699318859 20.9509123619
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.953154518013449
|
||
@@ 5 2 -108.905459169296790
|
||
@@ 5 3 -108.500708279763813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1304 % / 0.3884 %
|
||
|
||
||T1||/||T2|| : 13.8469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.695366 |
|
||
| 7 3 | 1 1 | 16 | | 0.695366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003321 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003761 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003761 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003321 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.005338 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005450 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005338 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005450 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003950 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002950 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003023 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003251 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003136 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003261 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005613 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008233 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005183 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010805 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008683 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006289 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003709 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003454 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003950 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003251 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005183 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008683 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009995 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002950 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010805 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003023 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003136 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003261 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005613 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008233 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011057 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003194 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004238 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005308 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004238 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006289 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003709 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003454 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005308 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004143 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004656 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002979 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005535 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003426 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007253 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003214 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007253 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011199 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003673 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011199 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005955 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003320 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003409 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004023 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003082 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003851 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004064 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003198 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006102 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003217 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004456 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.006001 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005166 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011106 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003222 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003121 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013069 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003531 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004480 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011106 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003217 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008063 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005159 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004143 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004656 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002979 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005535 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011199 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003426 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004064 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007253 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003214 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011199 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003673 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005955 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003320 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003409 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004023 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007253 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003851 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003082 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003198 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006102 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011106 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003217 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003121 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013069 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003531 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004480 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004456 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006001 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003222 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005166 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011106 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003217 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008063 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005159 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003251 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003251 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003194 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009995 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.002881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0912 % / 0.4545 %
|
||
|
||
||T1||/||T2|| : 13.4997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.697656 |
|
||
| 7 3 | 1 1 | 16 | | 0.697656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003978 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003978 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005138 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005460 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005138 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005460 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004342 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013054 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003805 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003720 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.003004 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003483 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003263 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003101 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005406 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008144 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005872 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.010526 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.004469 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014269 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003963 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005915 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003950 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003532 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004342 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003483 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005872 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006967 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.004469 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004231 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013054 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010526 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003805 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003720 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.003004 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003263 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003101 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005406 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008144 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003038 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014269 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003963 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004088 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005129 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004088 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005915 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003950 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003532 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.005129 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004245 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004725 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003004 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005477 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003394 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007103 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003216 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011395 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003719 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004276 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005631 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003474 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003715 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004086 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003054 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003705 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.004196 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.003136 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005932 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003069 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004686 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004002 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.006264 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.003245 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005299 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003807 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010896 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005623 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002958 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003669 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.013570 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003541 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004532 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003375 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004140 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005080 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004245 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004725 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003004 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005477 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004276 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003394 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004196 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007103 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003216 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011395 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003719 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005631 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003474 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003715 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004086 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003705 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003054 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003136 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005623 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005932 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004686 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.003245 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010896 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003375 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004140 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003669 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013570 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003541 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004532 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004002 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006264 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002958 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005299 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003069 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003807 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005080 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004789 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006657 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003145 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004208 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004297 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004212 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.007007 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003571 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004789 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006657 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003145 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004208 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006967 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004297 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004231 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004212 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.007007 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003038 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.002955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3348 % / 5.8866 %
|
||
|
||
||T1||/||T2|| : 3.8825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.948080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.145896 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.145896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.193679
|
||
|
||
|
||
Printed all double excitations greater than 0.049886
|
||
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= 0.769932
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317503 8.639707
|
||
2 0.365211 9.937887
|
||
3 0.769926 20.950755
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.500714070044907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1304 % / 0.3884 %
|
||
|
||
||T1||/||T2|| : 13.8469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.695366 |
|
||
| 7 3 | 1 1 | 16 | | 0.695366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003321 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003761 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003761 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003321 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.005338 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005450 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005338 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005450 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003950 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002950 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003023 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003251 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003136 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003261 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005613 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008233 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005183 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010805 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008683 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006289 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003709 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003454 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003950 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003251 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005183 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008683 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009995 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002950 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010805 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003023 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003136 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003261 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005613 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008233 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011057 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003194 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004238 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005308 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004238 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006289 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003709 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003454 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005308 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004143 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004656 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002979 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005535 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003426 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007252 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003214 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007252 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011199 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003673 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011199 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005955 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003320 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003409 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004023 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003082 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003851 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004064 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003198 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006102 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003217 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004456 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.006001 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005165 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011106 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003222 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003122 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013069 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003531 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004479 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011106 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003217 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008063 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005159 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004143 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004656 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002979 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005535 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011199 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003426 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004064 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007252 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003214 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011199 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003673 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005955 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003320 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003409 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004023 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007252 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003851 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003082 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003198 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006102 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011106 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003217 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003122 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013069 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003531 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004479 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004456 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006001 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003222 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005165 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011106 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003217 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008063 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005159 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003251 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003251 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003194 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009995 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.002881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0912 % / 0.4545 %
|
||
|
||
||T1||/||T2|| : 13.4997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.697656 |
|
||
| 7 3 | 1 1 | 16 | | 0.697656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003978 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003978 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005138 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005460 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005138 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005460 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004342 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013054 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003805 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003720 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.003004 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003483 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003263 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003101 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005406 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008144 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005872 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.010526 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.004469 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014269 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003963 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005915 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003950 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003532 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004342 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003483 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005872 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006967 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.004469 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004231 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013054 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010526 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003805 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003720 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.003004 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003263 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003101 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005406 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008144 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003038 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014269 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003963 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004088 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005129 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004088 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005915 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003950 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003532 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.005129 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004245 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004725 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003004 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005477 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003394 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007103 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003216 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011395 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003719 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004276 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005631 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003474 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003715 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004086 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003054 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003705 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.004196 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.003136 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005932 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003069 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004686 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004002 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.006264 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.003245 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005299 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003807 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010896 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005623 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002958 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003669 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.013570 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003541 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004532 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003375 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004140 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005080 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004245 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004725 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003004 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005477 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004276 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003394 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004196 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007103 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003216 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011395 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003719 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005631 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003474 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003715 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004086 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003705 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003054 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003136 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005623 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005932 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004686 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.003245 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010896 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003375 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004140 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003669 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013570 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003541 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004532 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004002 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006264 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002958 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005299 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003069 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003807 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005080 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004789 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006657 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003145 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004208 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004297 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004212 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.007007 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003571 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004789 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006657 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003145 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004208 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006967 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004297 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004231 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004212 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.007007 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003038 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.002955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3348 % / 5.8866 %
|
||
|
||
||T1||/||T2|| : 3.8825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.948080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.145896 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.145896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.193679
|
||
|
||
|
||
Printed all double excitations greater than 0.049886
|
||
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= 0.365211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318341 8.662506
|
||
2 0.366509 9.973225
|
||
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= 0.366509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318339 8.662450
|
||
2 0.366506 9.973135
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.904134194140994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1298 % / 0.3856 %
|
||
|
||
||T1||/||T2|| : 13.8934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.695307 |
|
||
| 7 3 | 1 1 | 16 | | 0.695307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003335 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003766 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003766 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003335 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.005341 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005451 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005341 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005451 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003931 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002918 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003005 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003242 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003120 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003247 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005592 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008207 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005107 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010710 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008583 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006271 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003706 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003447 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003931 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003242 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005107 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008583 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010024 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002918 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010710 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003005 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003120 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003247 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005592 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008207 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010987 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003177 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004252 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005322 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004252 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006271 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003706 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003447 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005322 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004139 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004648 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002949 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005531 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003407 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007239 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003214 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007239 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011174 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003668 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011174 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005906 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003297 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003403 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004022 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003076 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003822 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004054 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003197 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006108 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003218 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004394 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005947 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005140 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011088 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003219 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003039 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012946 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003516 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004453 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011088 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003218 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008053 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005157 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004139 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004648 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002949 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005531 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011174 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003407 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004054 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007239 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003214 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011174 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003668 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005906 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003297 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003403 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004022 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007239 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003822 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003076 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003197 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006108 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011088 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003218 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003039 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012946 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003516 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004453 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004394 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005947 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003219 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005140 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011088 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003218 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008053 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005157 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003242 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003242 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003177 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010024 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199484
|
||
|
||
|
||
Printed all double excitations greater than 0.002872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0904 % / 0.4525 %
|
||
|
||
||T1||/||T2|| : 13.5343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.697615 |
|
||
| 7 3 | 1 1 | 16 | | 0.697615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003985 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003985 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005143 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005466 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005143 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005466 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004333 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013145 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003766 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003696 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.002997 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003475 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003250 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003087 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005389 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008121 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005801 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.010429 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.004588 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014212 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003956 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005893 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003949 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003526 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004333 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003475 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005801 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006860 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.004588 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004189 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013145 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010429 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003766 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003696 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002997 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003250 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003087 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005389 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008121 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003023 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014212 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003956 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004100 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005141 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004100 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005893 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003949 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003526 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.005141 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004242 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004718 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.002975 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005474 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003377 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007089 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003218 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011369 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003716 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004266 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005594 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003455 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003711 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004086 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003048 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003687 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.004187 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.003136 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005940 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003068 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004684 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003941 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.006215 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.003243 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005277 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003802 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010871 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005615 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002954 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003586 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.013459 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003532 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004508 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003380 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004138 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005076 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004242 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004718 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002975 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005474 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004266 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003377 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004187 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007089 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003218 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011369 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003716 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005594 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003455 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003711 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004086 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003687 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003048 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003136 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005615 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005940 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004684 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.003243 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010871 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003380 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004138 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003586 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013459 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003532 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004508 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003941 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006215 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002954 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005277 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003068 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003802 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005076 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004784 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006641 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003144 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004195 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004270 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004205 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006991 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003555 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004784 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006641 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003144 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004195 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006860 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004270 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004189 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004205 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006991 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003023 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199456
|
||
|
||
|
||
Printed all double excitations greater than 0.002947
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.318339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318427 8.664843
|
||
|
||
Converged root to diff. -0.000088 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.952213031441360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4850 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1297 % / 0.3853 %
|
||
|
||
||T1||/||T2|| : 13.8982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.695304 |
|
||
| 7 3 | 1 1 | 16 | | 0.695304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003334 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003764 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003764 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003334 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.005339 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005449 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005339 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005449 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003927 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002916 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003009 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003241 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003118 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003247 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005591 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008202 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005101 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010704 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008578 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006270 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003707 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003445 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003927 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003241 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005101 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008578 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010023 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002916 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010704 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003009 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003118 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003247 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005591 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008202 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010981 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003175 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004253 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005321 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004253 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006270 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003707 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003445 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005321 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004137 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004647 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002947 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005530 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003404 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007238 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003214 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007238 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011172 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003668 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011172 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005903 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003296 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003402 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004022 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003075 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003818 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004052 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003198 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006108 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003218 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004390 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005945 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005138 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011086 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003216 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003037 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012936 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003516 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004451 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011086 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003218 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008049 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005157 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004137 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004647 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002947 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005530 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011172 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003404 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004052 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007238 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003214 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011172 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003668 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005903 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003296 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003402 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004022 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007238 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003818 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003075 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003198 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006108 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011086 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003218 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003037 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012936 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003516 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004451 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004390 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005945 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003216 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005138 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011086 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003218 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008049 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005157 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003241 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003241 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003175 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010023 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199484
|
||
|
||
|
||
Printed all double excitations greater than 0.002871
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.960779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3733495502 10.1593580543
|
||
2 0.8765423485 23.8519306217
|
||
3 0.9028488819 24.5677678090
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.897290615463518
|
||
@@ 6 2 -108.394097817118848
|
||
@@ 6 3 -108.367791283730398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8223 %
|
||
|
||
Double Excitation Contribution : 7.1777 %
|
||
|
||
||T1||/||T2|| : 3.5961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.955060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057932 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.173709 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.110100 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.192689
|
||
|
||
Printed all double excitations greater than 0.053583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.9542 %
|
||
|
||
Double Excitation Contribution : 41.0458 %
|
||
|
||
||T1||/||T2|| : 1.1985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.666583 |
|
||
| 6 1 | 1 1 | 1 | | 0.344473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.489165 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.325701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.153563
|
||
|
||
Printed all double excitations greater than 0.128134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.0416 %
|
||
|
||
Double Excitation Contribution : 42.9584 %
|
||
|
||
||T1||/||T2|| : 1.1523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | -0.689331 |
|
||
| 6 1 | 1 1 | 1 | | 0.280166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.373554 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.159962 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.203777 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.417370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.151052
|
||
|
||
Printed all double excitations greater than 0.131085
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.902849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373437 10.161732
|
||
2 0.877435 23.876218
|
||
3 0.903820 24.594204
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.903820
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373436 10.161704
|
||
2 0.877420 23.875825
|
||
3 0.903805 24.593773
|
||
|
||
Converged root to diff. 0.000016 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.366835598604396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8578 %
|
||
|
||
Double Excitation Contribution : 7.1422 %
|
||
|
||
||T1||/||T2|| : 3.6057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.955247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057864 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.173184 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.109732 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.192725
|
||
|
||
Printed all double excitations greater than 0.053450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.6192 %
|
||
|
||
Double Excitation Contribution : 39.3808 %
|
||
|
||
||T1||/||T2|| : 1.2407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.682139 |
|
||
| 6 1 | 1 1 | 1 | | 0.338924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.478884 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.315529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.155717
|
||
|
||
Printed all double excitations greater than 0.125508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.6758 %
|
||
|
||
Double Excitation Contribution : 44.3242 %
|
||
|
||
||T1||/||T2|| : 1.1208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | -0.674814 |
|
||
| 6 1 | 1 1 | 1 | | 0.289931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.385095 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.161976 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.200869 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.423988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.149232
|
||
|
||
Printed all double excitations greater than 0.133153
|
||
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= 0.877420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373475 10.162785
|
||
2 0.877800 23.886162
|
||
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= 0.877800
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373475 10.162773
|
||
2 0.877795 23.886017
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.392845152502716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8732 %
|
||
|
||
Double Excitation Contribution : 7.1268 %
|
||
|
||
||T1||/||T2|| : 3.6099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.955328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057845 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.172956 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.109562 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.192741
|
||
|
||
Printed all double excitations greater than 0.053392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.3433 %
|
||
|
||
Double Excitation Contribution : 38.6567 %
|
||
|
||
||T1||/||T2|| : 1.2597
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.688868 |
|
||
| 6 1 | 1 1 | 1 | | 0.336351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.474279 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.311105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.156644
|
||
|
||
Printed all double excitations greater than 0.124349
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374213 10.182858
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.374213
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374212 10.182837
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.896427777047634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1141 %
|
||
|
||
Double Excitation Contribution : 6.8859 %
|
||
|
||
||T1||/||T2|| : 3.6773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.956603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057430 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.169379 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.106978 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.063129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.192991
|
||
|
||
Printed all double excitations greater than 0.052482
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.911529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3194195924 8.6918492523
|
||
2 0.8277922297 22.5253724072
|
||
3 0.8577439332 23.3403997204
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.951220573256862
|
||
@@ 6 2 -108.442847935976090
|
||
@@ 6 3 -108.412896232421602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2721 % / 1.1620 %
|
||
|
||
||T1||/||T2|| : 8.2905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.983151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035520 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062880 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034344 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198561
|
||
|
||
|
||
Printed all double excitations greater than 0.023950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.1822 %
|
||
|
||
Double Excitation Contribution (+/-): 15.3631 % / 65.4547 %
|
||
|
||
||T1||/||T2|| : 0.4872
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.371684 |
|
||
| 6 1 | 1 1 | 1 | | 0.189062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.525490 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.380784 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.578224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.087595
|
||
|
||
|
||
Printed all double excitations greater than 0.179797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8427 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3063 % / 4.8510 %
|
||
|
||
||T1||/||T2|| : 4.2884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.935749 |
|
||
| 6 1 | 1 1 | 1 | | -0.200544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.145374 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.121029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.194774
|
||
|
||
|
||
Printed all double excitations greater than 0.045419
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.857744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319516 8.694474
|
||
2 0.829275 22.565710
|
||
3 0.858141 23.351198
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.858141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319516 8.694471
|
||
2 0.829265 22.565440
|
||
3 0.858139 23.351154
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.412501016396803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2712 % / 1.1580 %
|
||
|
||
||T1||/||T2|| : 8.3047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.983175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035456 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062721 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034258 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198566
|
||
|
||
|
||
Printed all double excitations greater than 0.023910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.0437 %
|
||
|
||
Double Excitation Contribution (+/-): 15.1336 % / 64.8228 %
|
||
|
||
||T1||/||T2|| : 0.5007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.383454 |
|
||
| 6 1 | 1 1 | 1 | | 0.188084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.523016 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.377859 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.575385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.089540
|
||
|
||
|
||
Printed all double excitations greater than 0.178837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3175 % / 4.8147 %
|
||
|
||
||T1||/||T2|| : 4.2994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.935610 |
|
||
| 6 1 | 1 1 | 1 | | -0.201757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.143629 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.122711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.194800
|
||
|
||
|
||
Printed all double excitations greater than 0.045309
|
||
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= 0.829265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319564 8.695783
|
||
2 0.830030 22.586264
|
||
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= 0.830030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319564 8.695776
|
||
2 0.830013 22.585797
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.440627365183801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2709 % / 1.1562 %
|
||
|
||
||T1||/||T2|| : 8.3108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.983185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035428 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062654 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034230 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198568
|
||
|
||
|
||
Printed all double excitations greater than 0.023893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.5232 %
|
||
|
||
Double Excitation Contribution (+/-): 15.0025 % / 64.4743 %
|
||
|
||
||T1||/||T2|| : 0.5082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.389916 |
|
||
| 6 1 | 1 1 | 1 | | 0.187453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.521686 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.376177 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.573786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.090605
|
||
|
||
|
||
Printed all double excitations greater than 0.178300
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320385 8.718129
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320385 8.718121
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.950255087778444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2640 % / 1.1251 %
|
||
|
||
||T1||/||T2|| : 8.4254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.983377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034914 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061374 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033498 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023572
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.960779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3733495502 10.1593580543
|
||
2 0.8765423485 23.8519306217
|
||
3 0.9028488819 24.5677678090
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.897290615463518
|
||
@@ 7 2 -108.394097817118848
|
||
@@ 7 3 -108.367791283730398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8223 %
|
||
|
||
Double Excitation Contribution : 7.1777 %
|
||
|
||
||T1||/||T2|| : 3.5961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.955060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057932 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.110100 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.173709 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.192689
|
||
|
||
Printed all double excitations greater than 0.053583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.9542 %
|
||
|
||
Double Excitation Contribution : 41.0458 %
|
||
|
||
||T1||/||T2|| : 1.1985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.666583 |
|
||
| 7 1 | 1 1 | 1 | | 0.344473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.489165 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.325701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.153563
|
||
|
||
Printed all double excitations greater than 0.128134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.0416 %
|
||
|
||
Double Excitation Contribution : 42.9584 %
|
||
|
||
||T1||/||T2|| : 1.1523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | -0.689331 |
|
||
| 7 1 | 1 1 | 1 | | 0.280166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.159962 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.373554 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.417370 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.203777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.151052
|
||
|
||
Printed all double excitations greater than 0.131085
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.902849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373437 10.161732
|
||
2 0.877435 23.876218
|
||
3 0.903820 24.594204
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.903820
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373436 10.161704
|
||
2 0.877420 23.875825
|
||
3 0.903805 24.593773
|
||
|
||
Converged root to diff. 0.000016 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.366835598604396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8578 %
|
||
|
||
Double Excitation Contribution : 7.1422 %
|
||
|
||
||T1||/||T2|| : 3.6057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.955247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057864 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.109732 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.173184 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.192725
|
||
|
||
Printed all double excitations greater than 0.053450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.6192 %
|
||
|
||
Double Excitation Contribution : 39.3808 %
|
||
|
||
||T1||/||T2|| : 1.2407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.682139 |
|
||
| 7 1 | 1 1 | 1 | | 0.338924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.478884 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.315529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.155717
|
||
|
||
Printed all double excitations greater than 0.125508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.6758 %
|
||
|
||
Double Excitation Contribution : 44.3242 %
|
||
|
||
||T1||/||T2|| : 1.1208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | -0.674814 |
|
||
| 7 1 | 1 1 | 1 | | 0.289931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.161976 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.385095 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.423988 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.200869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.149232
|
||
|
||
Printed all double excitations greater than 0.133153
|
||
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= 0.877420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373475 10.162785
|
||
2 0.877800 23.886162
|
||
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= 0.877800
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373475 10.162773
|
||
2 0.877795 23.886017
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.392845152502716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8732 %
|
||
|
||
Double Excitation Contribution : 7.1268 %
|
||
|
||
||T1||/||T2|| : 3.6099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.955328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057845 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.109562 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.172956 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.192741
|
||
|
||
Printed all double excitations greater than 0.053392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.3433 %
|
||
|
||
Double Excitation Contribution : 38.6567 %
|
||
|
||
||T1||/||T2|| : 1.2597
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.688868 |
|
||
| 7 1 | 1 1 | 1 | | 0.336351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.474279 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.311105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.156644
|
||
|
||
Printed all double excitations greater than 0.124349
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374213 10.182858
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.374213
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374212 10.182837
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.896427777047634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1141 %
|
||
|
||
Double Excitation Contribution : 6.8859 %
|
||
|
||
||T1||/||T2|| : 3.6773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.956603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057430 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.106978 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.169379 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.063129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.192991
|
||
|
||
Printed all double excitations greater than 0.052482
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.911529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3194195924 8.6918492523
|
||
2 0.8277922297 22.5253724072
|
||
3 0.8577439332 23.3403997204
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.951220573256862
|
||
@@ 7 2 -108.442847935976090
|
||
@@ 7 3 -108.412896232421602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2721 % / 1.1620 %
|
||
|
||
||T1||/||T2|| : 8.2905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.983151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034344 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062880 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035520 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198561
|
||
|
||
|
||
Printed all double excitations greater than 0.023950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.1822 %
|
||
|
||
Double Excitation Contribution (+/-): 15.3631 % / 65.4547 %
|
||
|
||
||T1||/||T2|| : 0.4872
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.371684 |
|
||
| 7 1 | 1 1 | 1 | | 0.189062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.380784 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.525490 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.578224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.087595
|
||
|
||
|
||
Printed all double excitations greater than 0.179797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8427 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3063 % / 4.8510 %
|
||
|
||
||T1||/||T2|| : 4.2884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.935749 |
|
||
| 7 1 | 1 1 | 1 | | -0.200544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.121029 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.145374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.194774
|
||
|
||
|
||
Printed all double excitations greater than 0.045419
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.857744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319516 8.694474
|
||
2 0.829275 22.565710
|
||
3 0.858141 23.351198
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.858141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319516 8.694471
|
||
2 0.829265 22.565440
|
||
3 0.858139 23.351154
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.412501016396803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2712 % / 1.1580 %
|
||
|
||
||T1||/||T2|| : 8.3047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.983175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034258 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062721 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035456 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198566
|
||
|
||
|
||
Printed all double excitations greater than 0.023910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.0437 %
|
||
|
||
Double Excitation Contribution (+/-): 15.1336 % / 64.8228 %
|
||
|
||
||T1||/||T2|| : 0.5007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.383454 |
|
||
| 7 1 | 1 1 | 1 | | 0.188084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.377859 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.523016 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.575385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.089540
|
||
|
||
|
||
Printed all double excitations greater than 0.178837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3175 % / 4.8147 %
|
||
|
||
||T1||/||T2|| : 4.2994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.935610 |
|
||
| 7 1 | 1 1 | 1 | | -0.201757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.122711 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.143629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.194800
|
||
|
||
|
||
Printed all double excitations greater than 0.045309
|
||
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= 0.829265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319564 8.695783
|
||
2 0.830030 22.586264
|
||
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= 0.830030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319564 8.695776
|
||
2 0.830013 22.585797
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.440627365183801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2709 % / 1.1562 %
|
||
|
||
||T1||/||T2|| : 8.3108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.983185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034230 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062654 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035428 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198568
|
||
|
||
|
||
Printed all double excitations greater than 0.023893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.5232 %
|
||
|
||
Double Excitation Contribution (+/-): 15.0025 % / 64.4743 %
|
||
|
||
||T1||/||T2|| : 0.5082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.389916 |
|
||
| 7 1 | 1 1 | 1 | | 0.187453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.376177 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.521686 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.573786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.090605
|
||
|
||
|
||
Printed all double excitations greater than 0.178300
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320385 8.718129
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320385 8.718121
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.950255087778444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2640 % / 1.1251 %
|
||
|
||
||T1||/||T2|| : 8.4254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.983377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033498 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061374 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034914 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023572
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.064844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4048759661 11.0172354697
|
||
2 0.4179507725 11.3730190522
|
||
3 0.9616932679 26.1690050057
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.865764199577313
|
||
@@ 8 2 -108.852689393101841
|
||
@@ 8 3 -108.308946897704047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9793 %
|
||
|
||
Double Excitation Contribution : 2.0207 %
|
||
|
||
||T1||/||T2|| : 6.9634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.694416 |
|
||
| 7 2 | 1 1 | 3 | | -0.694416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007323 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007323 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.009692 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010418 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.009692 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010418 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012848 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008463 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.017059 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014588 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.013018 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021025 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014098 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015380 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.006440 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013841 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.007567 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.007567 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015380 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.006440 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012848 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008463 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.013018 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021025 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.017059 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014588 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014098 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013841 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009722 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007800 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009722 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007800 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008372 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009651 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006208 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010689 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022118 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006419 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014280 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022118 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011019 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007123 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008246 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014280 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.005839 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006550 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005866 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009451 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.006407 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006458 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.005686 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011227 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.011227 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009451 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.006407 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022279 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022279 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006458 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010677 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.005686 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008372 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009651 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006208 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010689 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006419 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014280 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014280 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022118 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022118 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011019 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007123 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008246 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.005839 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006550 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005866 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009451 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.006407 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006458 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.006407 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.005686 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.011227 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011227 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009451 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022279 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006458 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.005686 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022279 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010677 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.012700 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008713 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007139 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020782 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008463 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014098 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006086 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016037 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011775 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007408 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007120 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012848 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017143 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.005977 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019243 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010706 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012848 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.012700 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008463 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014098 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010706 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.005977 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017143 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008713 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007139 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006086 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016037 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007408 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007120 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020782 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019243 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.197969
|
||
|
||
Printed all double excitations greater than 0.005686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3212 %
|
||
|
||
Double Excitation Contribution : 3.6788 %
|
||
|
||
||T1||/||T2|| : 5.1169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.689550 |
|
||
| 7 2 | 1 1 | 3 | | 0.689550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078378 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.047052 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078378 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.047052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.196287
|
||
|
||
Printed all double excitations greater than 0.038361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0291 %
|
||
|
||
Double Excitation Contribution : 99.9709 %
|
||
|
||
||T1||/||T2|| : 0.0171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.011760 |
|
||
| 7 2 | 1 1 | 3 | | -0.011760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.682894 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.682894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.003413
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.961693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405477 11.033581
|
||
2 0.418692 11.393184
|
||
3 0.965149 26.263045
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.965149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405458 11.033079
|
||
2 0.418669 11.392562
|
||
3 0.965038 26.260007
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.965038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405459 11.033095
|
||
2 0.418670 11.392582
|
||
3 0.965041 26.260106
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.305599013428861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9794 %
|
||
|
||
Double Excitation Contribution : 2.0206 %
|
||
|
||
||T1||/||T2|| : 6.9636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.694399 |
|
||
| 7 2 | 1 1 | 3 | | -0.694399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007328 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007328 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.009696 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010425 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.009696 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010425 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012841 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008456 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.017108 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014650 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.013056 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021072 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014089 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015374 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.006447 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013833 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.007570 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.007570 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015374 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.006447 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012841 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008456 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.013056 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021072 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.017108 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014650 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014089 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013833 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009731 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007810 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009731 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007810 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008370 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009648 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006190 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010689 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022108 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006418 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014274 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022108 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010998 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007109 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008244 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014274 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.005834 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006551 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005860 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009454 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.006407 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006459 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011224 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.011224 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009454 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.006407 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022271 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022271 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006459 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010677 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008370 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009648 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006190 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010689 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006418 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014274 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014274 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022108 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022108 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010998 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007109 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008244 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.005834 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006551 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005860 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009454 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.006407 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006459 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.006407 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.011224 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011224 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009454 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022271 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006459 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022271 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010677 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.012642 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008664 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007114 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020761 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008456 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014089 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006079 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016021 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011764 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007407 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007116 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012841 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017202 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.005972 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019220 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010781 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012841 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.012642 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008456 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014089 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010781 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.005972 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017202 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008664 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007114 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006079 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016021 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007407 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007116 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020761 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019220 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.197969
|
||
|
||
Printed all double excitations greater than 0.005686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3486 %
|
||
|
||
Double Excitation Contribution : 3.6514 %
|
||
|
||
||T1||/||T2|| : 5.1368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.689630 |
|
||
| 7 2 | 1 1 | 3 | | 0.689630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.077551 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.046918 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.077551 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.046918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.196315
|
||
|
||
Printed all double excitations greater than 0.038217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0285 %
|
||
|
||
Double Excitation Contribution : 99.9715 %
|
||
|
||
||T1||/||T2|| : 0.0169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.011656 |
|
||
| 7 2 | 1 1 | 3 | | -0.011656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.682931 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.682931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.003374
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
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= 0.418670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407915 11.099935
|
||
2 0.421641 11.473447
|
||
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= 0.421641
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407905 11.099651
|
||
2 0.421629 11.473105
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.849011316022214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9818 %
|
||
|
||
Double Excitation Contribution : 2.0182 %
|
||
|
||
||T1||/||T2|| : 6.9677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.694337 |
|
||
| 7 2 | 1 1 | 3 | | -0.694337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007350 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007350 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.009711 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010456 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.009711 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010456 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012803 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008424 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.017291 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014868 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.013202 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021228 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014049 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015349 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.006473 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013799 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.007580 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.007580 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015349 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.006473 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012803 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008424 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.013202 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021228 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.017291 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014868 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014049 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013799 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009767 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007854 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009767 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007854 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008356 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009633 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006111 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010681 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022062 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006408 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014246 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022062 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010892 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007043 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008236 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014246 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.005806 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006556 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005836 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009460 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.006405 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006461 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011209 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.011209 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009460 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.006405 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022232 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022232 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006461 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010672 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008356 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009633 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006111 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010681 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006408 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014246 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014246 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022062 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022062 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010892 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007043 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008236 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.005806 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006556 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005836 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009460 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.006405 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006461 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.006405 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.011209 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011209 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009460 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022232 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006461 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022232 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010672 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.012399 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008457 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007015 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020665 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008424 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014049 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006043 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015951 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011714 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007400 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007097 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012803 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017412 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.005951 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019115 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.011052 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012803 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.012399 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008424 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014049 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.011052 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.005951 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017412 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008457 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007015 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006043 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015951 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007400 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007097 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020665 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019115 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.197972
|
||
|
||
Printed all double excitations greater than 0.005683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4534 %
|
||
|
||
Double Excitation Contribution : 3.5466 %
|
||
|
||
||T1||/||T2|| : 5.2150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.689938 |
|
||
| 7 2 | 1 1 | 3 | | 0.689938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.074399 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.046362 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.074399 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.046362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196421
|
||
|
||
Printed all double excitations greater than 0.037665
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.407905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407953 11.100958
|
||
|
||
Converged root to diff. -0.000048 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.862687470892055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9818 %
|
||
|
||
Double Excitation Contribution : 2.0182 %
|
||
|
||
||T1||/||T2|| : 6.9677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.694337 |
|
||
| 7 2 | 1 1 | 3 | | -0.694337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007350 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007350 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.009711 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010456 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.009711 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010456 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012803 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008424 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.017291 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014868 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.013202 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021228 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014049 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015349 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.006473 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013799 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.007580 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.007580 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015349 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.006473 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012803 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008424 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.013202 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021228 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.017291 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014868 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014049 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013799 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009767 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007854 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009767 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007854 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008356 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009633 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006111 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010681 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022062 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006408 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014246 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022062 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010892 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007043 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008236 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014246 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.005806 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006556 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005836 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009460 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.006405 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006461 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011209 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.011209 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009460 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.006405 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022232 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022232 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006461 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010672 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008356 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009633 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006111 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010681 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006408 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014246 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014246 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022062 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022062 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010892 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007043 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008236 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.005806 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006556 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005836 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009460 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.006405 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006461 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.006405 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.011209 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011209 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009460 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022232 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006461 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022232 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010672 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.012399 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008457 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007015 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020665 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008424 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014049 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006043 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015951 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011714 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007400 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007097 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012803 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017412 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.005951 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019115 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.011052 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012803 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.012399 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008424 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014049 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.011052 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.005951 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017412 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008457 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007015 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006043 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015951 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007400 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007097 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020665 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019115 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.197972
|
||
|
||
Printed all double excitations greater than 0.005683
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.884721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3647670199 9.9258155249
|
||
2 0.3946155194 10.7380345146
|
||
3 0.8035396535 21.8654262388
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.905873145760225
|
||
@@ 8 2 -108.876024646198260
|
||
@@ 8 3 -108.467100512153394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4535 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0914 % / 0.4551 %
|
||
|
||
||T1||/||T2|| : 13.4901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.697670 |
|
||
| 7 2 | 1 1 | 3 | | 0.697670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003976 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003976 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.005137 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005458 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.005137 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005458 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003486 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005643 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006507 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009340 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008614 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004236 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007544 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003671 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003671 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004236 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003486 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006997 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009340 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004243 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008614 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005643 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006507 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003044 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007544 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005126 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004084 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005126 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004084 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004246 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004727 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003012 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005477 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011402 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003399 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004196 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003215 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004279 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003720 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005639 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003480 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003717 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004087 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007106 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003714 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003056 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003136 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005929 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003374 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004141 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005625 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004687 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.004020 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.006278 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003245 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005305 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004213 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002959 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003691 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013604 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003545 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004539 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010902 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003069 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005080 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003809 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004246 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004727 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003012 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005477 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003399 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003215 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007106 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004279 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003720 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011402 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005639 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003480 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003717 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004087 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003056 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003714 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004196 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003136 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005929 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004687 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003245 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003069 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003809 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005625 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003691 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013604 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003545 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004539 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.004020 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.006278 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002959 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005305 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010902 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003374 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004141 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004213 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005080 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005891 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003818 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003726 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010318 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004345 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003145 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004213 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007011 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003267 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003106 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005412 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008151 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005921 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003950 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003534 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004791 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006661 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005517 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005866 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003006 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006474 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005058 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004345 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004791 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006661 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005891 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003145 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004213 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007011 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006997 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004243 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005058 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005517 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003006 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005866 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003818 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003726 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003267 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003106 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005412 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008151 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003950 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003534 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003044 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010318 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006474 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.002957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1163 % / 0.9484 %
|
||
|
||
||T1||/||T2|| : 9.6397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.697566 |
|
||
| 7 2 | 1 1 | 3 | | -0.697566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.039727 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.023889 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.039727 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.023889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198932
|
||
|
||
|
||
Printed all double excitations greater than 0.020637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4210 % / 98.4268 %
|
||
|
||
||T1||/||T2|| : 0.1080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | -0.060762 |
|
||
| 8 1 | 1 2 | 2 | | 0.088219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.689826 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.689826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.021469
|
||
|
||
|
||
Printed all double excitations greater than 0.198844
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.803540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365091 9.934640
|
||
2 0.395089 10.750925
|
||
3 0.805474 21.918067
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.805474
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365084 9.934453
|
||
2 0.395080 10.750682
|
||
3 0.805430 21.916865
|
||
|
||
Converged root to diff. 0.000044 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.465210178905167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0912 % / 0.4546 %
|
||
|
||
||T1||/||T2|| : 13.4985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.697663 |
|
||
| 7 2 | 1 1 | 3 | | 0.697663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003977 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003977 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.005138 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005460 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.005138 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005460 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003483 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005647 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006521 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009335 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008623 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004233 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.002959 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007536 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003671 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003671 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004233 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.002959 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003483 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006968 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009335 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004233 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008623 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005647 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006521 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003041 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007536 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005129 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004087 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005129 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004087 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004244 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004726 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003004 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005477 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011395 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003394 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004197 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003216 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004277 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003720 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005631 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003478 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003715 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004086 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007102 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003712 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003055 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003137 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005931 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003375 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004140 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005622 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004686 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.004006 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.006266 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003244 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005300 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004211 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002958 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003668 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013580 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003544 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004535 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010895 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003068 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005079 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003807 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004244 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004726 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003004 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005477 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003394 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003216 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007102 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004277 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003720 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011395 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005631 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003478 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003715 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004086 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003055 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003712 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004197 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003137 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005931 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004686 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003244 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003068 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003807 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005622 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003668 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013580 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003544 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004535 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.004006 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.006266 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002958 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005300 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010895 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003375 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004140 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004211 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005079 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005880 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003814 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003720 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010306 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004342 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003144 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004209 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007007 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003263 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003101 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005410 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008146 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005915 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003950 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003532 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004789 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006657 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005489 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005881 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003004 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006466 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005074 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004342 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004789 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006657 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005880 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003144 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004209 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007007 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006968 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004233 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005074 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005489 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003004 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005881 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003814 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003720 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003263 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003101 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005410 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008146 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003950 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003532 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003041 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010306 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006466 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.002955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1161 % / 0.9426 %
|
||
|
||
||T1||/||T2|| : 9.6673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.697575 |
|
||
| 7 2 | 1 1 | 3 | | -0.697575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.039422 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.023833 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.039422 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.023833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198939
|
||
|
||
|
||
Printed all double excitations greater than 0.020578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4191 % / 98.4229 %
|
||
|
||
||T1||/||T2|| : 0.1082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | -0.060968 |
|
||
| 8 1 | 1 2 | 2 | | 0.088405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.689811 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.689812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.021521
|
||
|
||
|
||
Printed all double excitations greater than 0.198839
|
||
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= 0.395080
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366426 9.970951
|
||
2 0.397056 10.804442
|
||
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= 0.397056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366421 9.970811
|
||
2 0.397049 10.804263
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.873590803761971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0905 % / 0.4527 %
|
||
|
||
||T1||/||T2|| : 13.5320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.697618 |
|
||
| 7 2 | 1 1 | 3 | | 0.697618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003984 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003984 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.005143 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005466 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.005143 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005466 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003476 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005680 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006568 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009336 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008649 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004224 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.002965 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007511 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003670 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003670 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004224 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.002965 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003476 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006867 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009336 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004192 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008649 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005680 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006568 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003024 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007511 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005141 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004099 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005141 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004099 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004242 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004719 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.002977 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005475 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011371 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003378 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004188 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003218 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004267 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003716 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005596 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003456 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003711 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004087 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007089 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003689 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003049 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003136 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005939 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003380 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004138 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005616 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004684 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003944 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.006218 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003244 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005278 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004206 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002955 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003591 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013466 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003533 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004510 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010872 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003068 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005076 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003803 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004242 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004719 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.002977 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005475 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003378 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003218 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007089 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004267 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003716 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011371 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005596 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003456 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003711 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004087 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003049 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003689 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004188 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003136 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005939 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004684 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003244 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003068 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003803 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005616 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003591 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013466 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003533 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004510 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003944 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.006218 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002955 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005278 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010872 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003380 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004138 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004206 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005076 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005806 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003769 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003697 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010261 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004334 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003145 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004196 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006992 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003252 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003088 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005390 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008123 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005895 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003949 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003526 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004784 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006642 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005371 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005934 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.002998 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006437 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005129 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004334 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004784 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006642 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005806 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003145 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004196 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006992 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006867 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004192 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005129 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005371 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.002998 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005934 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003769 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003697 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003252 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003088 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005390 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008123 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003949 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003526 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003024 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010261 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006437 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199456
|
||
|
||
|
||
Printed all double excitations greater than 0.002948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1151 % / 0.9187 %
|
||
|
||
||T1||/||T2|| : 9.7841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.697614 |
|
||
| 7 2 | 1 1 | 3 | | -0.697614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.038191 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.023608 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.038191 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.023608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198964
|
||
|
||
|
||
Printed all double excitations greater than 0.020335
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366499 9.972957
|
||
|
||
Converged root to diff. -0.000079 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.904140746283588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0905 % / 0.4527 %
|
||
|
||
||T1||/||T2|| : 13.5320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.697618 |
|
||
| 7 2 | 1 1 | 3 | | 0.697618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003984 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003984 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.005143 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005466 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.005143 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005466 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003476 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005680 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006568 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009336 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008649 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004224 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.002965 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007511 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003670 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003670 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004224 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.002965 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003476 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006867 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009336 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004192 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008649 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005680 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006568 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003024 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007511 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005141 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004099 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005141 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004099 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004242 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004719 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.002977 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005475 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011371 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003378 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004188 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003218 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004267 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003716 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005596 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003456 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003711 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004087 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007089 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003689 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003049 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003136 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005939 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003380 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004138 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005616 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004684 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003944 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.006218 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003244 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005278 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004206 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002955 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003591 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013466 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003533 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004510 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010872 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003068 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005076 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003803 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004242 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004719 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.002977 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005475 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003378 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003218 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007089 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004267 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003716 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011371 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005596 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003456 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003711 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004087 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003049 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003689 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004188 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003136 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005939 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004684 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003244 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003068 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003803 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005616 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003591 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013466 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003533 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004510 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003944 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.006218 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002955 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005278 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010872 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003380 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004138 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004206 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005076 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005806 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003769 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003697 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010261 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004334 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003145 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004196 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006992 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003252 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003088 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005390 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008123 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005895 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003949 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003526 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004784 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006642 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005371 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005934 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.002998 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006437 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005129 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004334 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004784 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006642 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005806 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003145 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004196 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006992 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006867 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004192 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005129 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005371 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.002998 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005934 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003769 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003697 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003252 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003088 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005390 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008123 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003949 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003526 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003024 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010261 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006437 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199456
|
||
|
||
|
||
Printed all double excitations greater than 0.002948
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9547361497
|
||
Total MP2 energy: -109.2539563460
|
||
Total CC2 energy: -109.2581769639
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9507417 | 25.87100 | 208663.672 | 93.96 |
|
||
| ^1Ag | 2 | 1.0008411 | 27.23427 | 219659.221 | 95.95 |
|
||
| ^1Ag | 3 | 1.0664786 | 29.02036 | 234065.003 | 94.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8841495 | 24.05893 | 194048.376 | 99.07 |
|
||
| ^3Ag | 2 | 0.9670730 | 26.31540 | 212247.992 | 98.76 |
|
||
| ^3Ag | 3 | 0.9993872 | 27.19471 | 219340.128 | 97.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5452337 | 14.83656 | 119664.966 | 93.59 |
|
||
| ^1B3u | 2 | 1.0104404 | 27.49548 | 221766.024 | 95.11 |
|
||
| ^1B3u | 3 | 1.0666208 | 29.02423 | 234096.208 | 98.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4402891 | 11.98088 | 96632.281 | 98.67 |
|
||
| ^3B3u | 2 | 0.9858140 | 26.82536 | 216361.154 | 98.57 |
|
||
| ^3B3u | 3 | 1.0251504 | 27.89576 | 224994.513 | 99.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5452337 | 14.83656 | 119664.966 | 93.59 |
|
||
| ^1B2u | 2 | 1.0104404 | 27.49548 | 221766.024 | 95.11 |
|
||
| ^1B2u | 3 | 1.0666208 | 29.02423 | 234096.208 | 98.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4402891 | 11.98088 | 96632.281 | 98.67 |
|
||
| ^3B2u | 2 | 0.9858140 | 26.82536 | 216361.154 | 98.57 |
|
||
| ^3B2u | 3 | 1.0251504 | 27.89576 | 224994.513 | 99.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0745605 | 29.24028 | 235838.771 | 96.39 |
|
||
| ^1B1g | 2 | 1.0777911 | 29.32819 | 236547.808 | 96.75 |
|
||
| ^1B1g | 3 | 1.6198735 | 44.07900 | 355521.144 | 6.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0528845 | 28.65045 | 231081.438 | 99.15 |
|
||
| ^3B1g | 2 | 1.0780794 | 29.33603 | 236611.078 | 99.00 |
|
||
| ^3B1g | 3 | 1.6228594 | 44.16025 | 356176.457 | 18.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4384271 | 11.93021 | 96223.617 | 98.17 |
|
||
| ^1B1u | 2 | 0.6501514 | 17.69152 | 142691.741 | 97.90 |
|
||
| ^1B1u | 3 | 0.8297049 | 22.57742 | 182099.183 | 95.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3333134 | 9.06992 | 73153.845 | 99.61 |
|
||
| ^3B1u | 2 | 0.3780180 | 10.28639 | 82965.362 | 99.58 |
|
||
| ^3B1u | 3 | 0.7833111 | 21.31498 | 171916.919 | 98.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3778374 | 10.28148 | 82925.721 | 95.84 |
|
||
| ^1B2g | 2 | 0.9161801 | 24.93053 | 201078.289 | 97.12 |
|
||
| ^1B2g | 3 | 1.1113328 | 30.24090 | 243909.351 | 91.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3245038 | 8.83020 | 71220.345 | 98.97 |
|
||
| ^3B2g | 2 | 0.8838580 | 24.05100 | 193984.401 | 99.25 |
|
||
| ^3B2g | 3 | 1.0950248 | 29.79714 | 240330.160 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3778374 | 10.28148 | 82925.721 | 95.84 |
|
||
| ^1B3g | 2 | 0.9161801 | 24.93053 | 201078.289 | 97.12 |
|
||
| ^1B3g | 3 | 1.1113328 | 30.24090 | 243909.351 | 91.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3245038 | 8.83020 | 71220.345 | 98.97 |
|
||
| ^3B3g | 2 | 0.8838580 | 24.05100 | 193984.401 | 99.25 |
|
||
| ^3B3g | 3 | 1.0950248 | 29.79714 | 240330.160 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4186025 | 11.39075 | 91872.621 | 98.55 |
|
||
| ^1Au | 2 | 0.4384269 | 11.93020 | 96223.592 | 98.17 |
|
||
| ^1Au | 3 | 1.2594931 | 34.27255 | 276426.779 | 94.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3780184 | 10.28640 | 82965.455 | 99.58 |
|
||
| ^3Au | 2 | 0.4155230 | 11.30696 | 91196.751 | 99.43 |
|
||
| ^3Au | 3 | 1.2443544 | 33.86061 | 273104.230 | 98.73 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.3074353126
|
||
2 ^1Ag -108.2573359036
|
||
3 ^1Ag -108.1916983296
|
||
1 ^3Ag -108.3740274988
|
||
2 ^3Ag -108.2911039477
|
||
3 ^3Ag -108.2587897967
|
||
1 ^1B3u -108.7129432563
|
||
2 ^1B3u -108.2477366003
|
||
3 ^1B3u -108.1915561474
|
||
1 ^3B3u -108.8178878924
|
||
2 ^3B3u -108.2723629995
|
||
3 ^3B3u -108.2330265238
|
||
1 ^1B2u -108.7129432563
|
||
2 ^1B2u -108.2477366003
|
||
3 ^1B2u -108.1915561474
|
||
1 ^3B2u -108.8178878924
|
||
2 ^3B2u -108.2723629995
|
||
3 ^3B2u -108.2330265238
|
||
1 ^1B1g -108.1836164485
|
||
2 ^1B1g -108.1803858393
|
||
3 ^1B1g -107.6383034293
|
||
1 ^3B1g -108.2052924499
|
||
2 ^3B1g -108.1800975580
|
||
3 ^3B1g -107.6353176023
|
||
1 ^1B1u -108.8197499018
|
||
2 ^1B1u -108.6080255472
|
||
3 ^1B1u -108.4284720313
|
||
1 ^3B1u -108.9248635180
|
||
2 ^3B1u -108.8801589570
|
||
3 ^3B1u -108.4748658399
|
||
1 ^1B2g -108.8803395733
|
||
2 ^1B2g -108.3419968580
|
||
3 ^1B2g -108.1468441798
|
||
1 ^3B2g -108.9336731902
|
||
2 ^3B2g -108.3743189914
|
||
3 ^3B2g -108.1631521715
|
||
1 ^1B3g -108.8803395733
|
||
2 ^1B3g -108.3419968580
|
||
3 ^1B3g -108.1468441798
|
||
1 ^3B3g -108.9336731902
|
||
2 ^3B3g -108.3743189914
|
||
3 ^3B3g -108.1631521715
|
||
1 ^1Au -108.8395744971
|
||
2 ^1Au -108.8197500155
|
||
3 ^1Au -107.9986838757
|
||
1 ^3Au -108.8801585311
|
||
2 ^3Au -108.8426539878
|
||
3 ^3Au -108.0138225216
|
||
|
||
|
||
Total SCF energy: -108.9547361497
|
||
Total RSTAR energy: -109.2581769639
|
||
Total CCSD energy: -109.2591596574
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8112478 | 22.07517 | 178048.303 | 1.90 |
|
||
| ^1Ag | 2 | 0.8564024 | 23.30390 | 187958.605 | 7.27 |
|
||
| ^1Ag | 3 | 0.9496929 | 25.84246 | 208433.495 | 88.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8129657 | 22.12192 | 178425.356 | 0.69 |
|
||
| ^3Ag | 2 | 0.8787752 | 23.91269 | 192868.870 | 98.48 |
|
||
| ^3Ag | 3 | 0.9624845 | 26.19054 | 211240.939 | 97.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5274885 | 14.35369 | 115770.334 | 86.28 |
|
||
| ^1B3u | 2 | 0.8732187 | 23.76149 | 191649.356 | 8.66 |
|
||
| ^1B3u | 3 | 0.9373034 | 25.50532 | 205714.322 | 3.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4341874 | 11.81484 | 95293.116 | 98.12 |
|
||
| ^3B3u | 2 | 0.7914000 | 21.53509 | 173692.215 | 3.45 |
|
||
| ^3B3u | 3 | 0.8659807 | 23.56453 | 190060.795 | 3.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5274885 | 14.35369 | 115770.334 | 86.28 |
|
||
| ^1B2u | 2 | 0.8732187 | 23.76149 | 191649.356 | 8.66 |
|
||
| ^1B2u | 3 | 0.9373034 | 25.50532 | 205714.322 | 3.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4341874 | 11.81484 | 95293.116 | 98.12 |
|
||
| ^3B2u | 2 | 0.7914000 | 21.53509 | 173692.215 | 3.45 |
|
||
| ^3B2u | 3 | 0.8659807 | 23.56453 | 190060.795 | 3.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8364303 | 22.76043 | 183575.236 | 0.30 |
|
||
| ^1B1g | 2 | 0.8842109 | 24.06060 | 194061.852 | 0.00 |
|
||
| ^1B1g | 3 | 0.9623041 | 26.18563 | 211201.337 | 19.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8070835 | 21.96186 | 177134.361 | 0.00 |
|
||
| ^3B1g | 2 | 0.8129661 | 22.12193 | 178425.431 | 0.69 |
|
||
| ^3B1g | 3 | 0.8708534 | 23.69713 | 191130.234 | 2.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4273616 | 11.62910 | 93795.024 | 96.79 |
|
||
| ^1B1u | 2 | 0.6520831 | 17.74408 | 143115.696 | 97.07 |
|
||
| ^1B1u | 3 | 0.8324241 | 22.65141 | 182695.966 | 94.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3188027 | 8.67506 | 69969.099 | 99.51 |
|
||
| ^3B1u | 2 | 0.3687625 | 10.03454 | 80934.023 | 99.48 |
|
||
| ^3B1u | 3 | 0.7785154 | 21.18448 | 170864.375 | 97.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3757168 | 10.22377 | 82460.307 | 94.25 |
|
||
| ^1B2g | 2 | 0.8974757 | 24.42156 | 196973.151 | 90.92 |
|
||
| ^1B2g | 3 | 0.9607793 | 26.14414 | 210866.685 | 40.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3216595 | 8.75280 | 70596.093 | 98.80 |
|
||
| ^3B2g | 2 | 0.8677734 | 23.61331 | 190454.240 | 97.69 |
|
||
| ^3B2g | 3 | 0.9115295 | 24.80398 | 200057.591 | 26.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3757168 | 10.22377 | 82460.307 | 94.25 |
|
||
| ^1B3g | 2 | 0.8974757 | 24.42156 | 196973.151 | 90.92 |
|
||
| ^1B3g | 3 | 0.9607793 | 26.14414 | 210866.685 | 40.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3216595 | 8.75280 | 70596.093 | 98.80 |
|
||
| ^3B3g | 2 | 0.8677734 | 23.61331 | 190454.240 | 97.69 |
|
||
| ^3B3g | 3 | 0.9115295 | 24.80398 | 200057.591 | 26.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4121734 | 11.21581 | 90461.614 | 98.00 |
|
||
| ^1Au | 2 | 0.4273613 | 11.62909 | 93794.968 | 96.79 |
|
||
| ^1Au | 3 | 1.0648443 | 28.97589 | 233706.299 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3687624 | 10.03453 | 80933.980 | 99.48 |
|
||
| ^3Au | 2 | 0.4026010 | 10.95533 | 88360.715 | 99.09 |
|
||
| ^3Au | 3 | 0.8847207 | 24.07447 | 194173.739 | 1.48 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.4479118911
|
||
2 ^1Ag -108.4027572310
|
||
3 ^1Ag -108.3094667697
|
||
1 ^3Ag -108.4461939092
|
||
2 ^3Ag -108.3803844200
|
||
3 ^3Ag -108.2966751130
|
||
1 ^1B3u -108.7316711978
|
||
2 ^1B3u -108.3859409340
|
||
3 ^1B3u -108.3218562332
|
||
1 ^3B3u -108.8249722691
|
||
2 ^3B3u -108.4677596866
|
||
3 ^3B3u -108.3931789510
|
||
1 ^1B2u -108.7316711978
|
||
2 ^1B2u -108.3859409340
|
||
3 ^1B2u -108.3218562332
|
||
1 ^3B2u -108.8249722691
|
||
2 ^3B2u -108.4677596866
|
||
3 ^3B2u -108.3931789510
|
||
1 ^1B1g -108.4227293318
|
||
2 ^1B1g -108.3749487933
|
||
3 ^1B1g -108.2968555524
|
||
1 ^3B1g -108.4520761176
|
||
2 ^3B1g -108.4461935690
|
||
3 ^3B1g -108.3883062284
|
||
1 ^1B1u -108.8317980780
|
||
2 ^1B1u -108.6070765595
|
||
3 ^1B1u -108.4267355795
|
||
1 ^3B1u -108.9403569806
|
||
2 ^3B1u -108.8903971119
|
||
3 ^3B1u -108.4806442754
|
||
1 ^1B2g -108.8834428492
|
||
2 ^1B2g -108.3616839391
|
||
3 ^1B2g -108.2983803394
|
||
1 ^3B2g -108.9375001855
|
||
2 ^3B2g -108.3913862839
|
||
3 ^3B2g -108.3476301967
|
||
1 ^1B3g -108.8834428492
|
||
2 ^1B3g -108.3616839391
|
||
3 ^1B3g -108.2983803394
|
||
1 ^3B3g -108.9375001855
|
||
2 ^3B3g -108.3913862839
|
||
3 ^3B3g -108.3476301967
|
||
1 ^1Au -108.8469862143
|
||
2 ^1Au -108.8317983362
|
||
3 ^1Au -108.1943154001
|
||
1 ^3Au -108.8903973070
|
||
2 ^3Au -108.8565586113
|
||
3 ^3Au -108.3744389953
|
||
|
||
|
||
Total SCF energy: -108.9547361497
|
||
Total RSTAR energy: -109.2591596574
|
||
Total CC3 energy: -109.2706401656
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7413765 | 20.17388 | 162713.330 | 0.93 |
|
||
| ^1Ag | 2 | 0.7492443 | 20.38797 | 164440.112 | 0.41 |
|
||
| ^1Ag | 3 | 0.7768144 | 21.13819 | 170491.042 | 2.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7459552 | 20.29847 | 163718.239 | 0.40 |
|
||
| ^3Ag | 2 | 0.8756553 | 23.82779 | 192184.123 | 97.89 |
|
||
| ^3Ag | 3 | 0.9137784 | 24.86517 | 200551.169 | 23.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5210587 | 14.17873 | 114359.175 | 80.52 |
|
||
| ^1B3u | 2 | 0.7843748 | 21.34392 | 172150.362 | 11.05 |
|
||
| ^1B3u | 3 | 0.8502565 | 23.13666 | 186609.731 | 1.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4334571 | 11.79497 | 95132.844 | 97.53 |
|
||
| ^3B3u | 2 | 0.7072698 | 19.24579 | 155227.768 | 1.99 |
|
||
| ^3B3u | 3 | 0.7675038 | 20.88484 | 168447.610 | 4.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5210587 | 14.17873 | 114359.175 | 80.52 |
|
||
| ^1B2u | 2 | 0.7843748 | 21.34392 | 172150.362 | 11.05 |
|
||
| ^1B2u | 3 | 0.8502565 | 23.13666 | 186609.731 | 1.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4334571 | 11.79497 | 95132.844 | 97.53 |
|
||
| ^3B2u | 2 | 0.7072698 | 19.24579 | 155227.768 | 1.99 |
|
||
| ^3B2u | 3 | 0.7675038 | 20.88484 | 168447.610 | 4.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7492420 | 20.38791 | 164439.608 | 0.21 |
|
||
| ^1B1g | 2 | 0.8197540 | 22.30664 | 179915.197 | 0.00 |
|
||
| ^1B1g | 3 | 0.8884022 | 24.17465 | 194981.735 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7179142 | 19.53544 | 157563.960 | 0.00 |
|
||
| ^3B1g | 2 | 0.7459549 | 20.29847 | 163718.184 | 0.40 |
|
||
| ^3B1g | 3 | 0.7983983 | 21.72552 | 175228.175 | 1.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4216290 | 11.47311 | 92536.861 | 96.45 |
|
||
| ^1B1u | 2 | 0.6258665 | 17.03069 | 137361.809 | 96.73 |
|
||
| ^1B1u | 3 | 0.8291643 | 22.56271 | 181980.523 | 92.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3184271 | 8.66484 | 69886.677 | 99.48 |
|
||
| ^3B1u | 2 | 0.3665060 | 9.97313 | 80438.762 | 99.46 |
|
||
| ^3B1u | 3 | 0.7699261 | 20.95075 | 168979.244 | 93.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3742124 | 10.18284 | 82130.125 | 93.11 |
|
||
| ^1B2g | 2 | 0.8777950 | 23.88602 | 192653.735 | 61.34 |
|
||
| ^1B2g | 3 | 0.9038046 | 24.59377 | 198362.172 | 55.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3203851 | 8.71812 | 70316.396 | 98.61 |
|
||
| ^3B2g | 2 | 0.8300128 | 22.58580 | 182166.752 | 20.52 |
|
||
| ^3B2g | 3 | 0.8581391 | 23.35115 | 188339.772 | 94.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3742124 | 10.18284 | 82130.125 | 93.11 |
|
||
| ^1B3g | 2 | 0.8777950 | 23.88602 | 192653.735 | 61.34 |
|
||
| ^1B3g | 3 | 0.9038046 | 24.59377 | 198362.172 | 55.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3203851 | 8.71812 | 70316.396 | 98.61 |
|
||
| ^3B3g | 2 | 0.8300128 | 22.58580 | 182166.752 | 20.52 |
|
||
| ^3B3g | 3 | 0.8581391 | 23.35115 | 188339.772 | 94.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4079527 | 11.10096 | 89535.266 | 97.98 |
|
||
| ^1Au | 2 | 0.4216288 | 11.47310 | 92536.835 | 96.45 |
|
||
| ^1Au | 3 | 0.9650412 | 26.26011 | 211802.049 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3664994 | 9.97296 | 80437.324 | 99.46 |
|
||
| ^3Au | 2 | 0.3970494 | 10.80426 | 87142.262 | 98.97 |
|
||
| ^3Au | 3 | 0.8054300 | 21.91686 | 176771.448 | 1.16 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.5292636793
|
||
2 ^1Ag -108.5213958787
|
||
3 ^1Ag -108.4938258154
|
||
1 ^3Ag -108.5246849743
|
||
2 ^3Ag -108.3949848626
|
||
3 ^3Ag -108.3568617958
|
||
1 ^1B3u -108.7495814216
|
||
2 ^1B3u -108.4862653934
|
||
3 ^1B3u -108.4203836597
|
||
1 ^3B3u -108.8371830329
|
||
2 ^3B3u -108.5633704055
|
||
3 ^3B3u -108.5031363769
|
||
1 ^1B2u -108.7495814216
|
||
2 ^1B2u -108.4862653934
|
||
3 ^1B2u -108.4203836597
|
||
1 ^3B2u -108.8371830329
|
||
2 ^3B2u -108.5633704055
|
||
3 ^3B2u -108.5031363769
|
||
1 ^1B1g -108.5213981762
|
||
2 ^1B1g -108.4508862015
|
||
3 ^1B1g -108.3822380060
|
||
1 ^3B1g -108.5527259349
|
||
2 ^3B1g -108.5246852248
|
||
3 ^3B1g -108.4722418471
|
||
1 ^1B1u -108.8490111994
|
||
2 ^1B1u -108.6447737059
|
||
3 ^1B1u -108.4414758851
|
||
1 ^3B1u -108.9522130314
|
||
2 ^3B1u -108.9041341941
|
||
3 ^3B1u -108.5007140700
|
||
1 ^1B2g -108.8964277770
|
||
2 ^1B2g -108.3928451525
|
||
3 ^1B2g -108.3668355986
|
||
1 ^3B2g -108.9502550878
|
||
2 ^3B2g -108.4406273652
|
||
3 ^3B2g -108.4125010164
|
||
1 ^1B3g -108.8964277770
|
||
2 ^1B3g -108.3928451525
|
||
3 ^1B3g -108.3668355986
|
||
1 ^3B3g -108.9502550878
|
||
2 ^3B3g -108.4406273652
|
||
3 ^3B3g -108.4125010164
|
||
1 ^1Au -108.8626874709
|
||
2 ^1Au -108.8490113160
|
||
3 ^1Au -108.3055990134
|
||
1 ^3Au -108.9041407463
|
||
2 ^3Au -108.8735908038
|
||
3 ^3Au -108.4652101789
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1362.240 269.410
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:12:22 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 22 minutes 42 seconds
|
||
Total wall time used in DALTON: 4 minutes 29 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:12:22 2019
|
||
Host name : nazare014.cluster
|