19257 lines
936 KiB
Plaintext
19257 lines
936 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:18:01 2019
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Host name : nazare077.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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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-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.400
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||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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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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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
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|
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 0.70000000 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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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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||
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
|
||
* Group multiplication table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
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||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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||
i | i Oxy Oxz Oyz E C2z C2y C2x
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||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* 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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.740848 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.740848
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.842835 0.000000 1.000000 0.000000
|
||
IC 3.842835 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 131512.03 MHz ( 4.386769 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 35.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.38 seconds
|
||
Total CPU time used in HERMIT: 0.40 seconds
|
||
Total wall time used in HERMIT: 0.11 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.872666 -1.439216 -0.347950
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.730317
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.730317
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.739831 -0.777219 -0.100718
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.287083
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.287083
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:18:01 2019
|
||
Host name : nazare077.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-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 -107.292650980 4.96D+00 -1.07D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.972197
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.072933056 1.37D+00 -7.80D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.933355
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.128683293 2.03D-01 -5.58D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950025
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.131902358 4.58D-02 -3.22D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950224
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.132107143 4.60D-03 -2.05D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950379
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.132109294 5.13D-04 -2.15D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950384
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.132109320 7.22D-05 -2.61D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950386
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.132109321 8.84D-06 -5.51D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950385
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.132109321 4.79D-07 -5.17D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.132109320578 4.79D-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 -15.59622354 -1.66770448 -0.65953984 0.43379378 0.50509390
|
||
1.05734383 1.50563507 1.99101873 3.51054268 3.99915451
|
||
4.27054562 4.94932411 5.98453280 8.72586475 11.65262820
|
||
12.10392724
|
||
|
||
2 B3u -0.83727155 0.45828786 1.57596061 2.35305624 3.83871047
|
||
4.45717581 5.29346106 6.29548590
|
||
|
||
3 B2u -0.83727155 0.45828786 1.57596061 2.35305624 3.83871047
|
||
4.45717581 5.29346106 6.29548590
|
||
|
||
4 B1g 1.05734383 3.99915451 4.94932411
|
||
|
||
5 B1u -15.53174865 -0.64300668 0.43222539 0.81490411 1.63368461
|
||
1.64528047 2.05979289 3.53736870 4.74530444 4.74992327
|
||
5.74156049 6.51838272 6.61583227 11.87551221 12.50838975
|
||
52.60499083
|
||
|
||
6 B2g 0.34667251 0.84930394 1.98172299 3.77970984 4.80248962
|
||
4.81861478 6.97980901 9.29059992
|
||
|
||
7 B3g 0.34667251 0.84930394 1.98172299 3.77970984 4.80248962
|
||
4.81861478 6.97980901 9.29059992
|
||
|
||
8 Au 1.64528047 4.74530444 6.51838272
|
||
|
||
E(LUMO) : 0.34667251 au (symmetry 6)
|
||
- E(HOMO) : -0.64300668 au (symmetry 5)
|
||
------------------------------------------
|
||
gap : 0.98967920 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.155 0.031
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.132109320578
|
||
@ Nuclear repulsion: 35.000000000000
|
||
@ Electronic energy: -143.132109320578
|
||
|
||
@ Final gradient norm: 0.000000478679
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:18:01 2019
|
||
Host name : nazare077.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 0.7026 -0.0580 0.0193 -0.0881 0.0487 -0.0000 0.1118
|
||
2 N :s 0.0044 0.6902 0.1830 -0.0474 0.2278 -0.0000 0.8234
|
||
3 N :s 0.0034 -0.0498 0.0043 0.5308 0.3676 -0.0000 -1.2781
|
||
4 N :s -0.0043 -0.1880 0.2358 -2.0018 -0.2671 0.0000 1.1616
|
||
5 N :pz -0.0151 -0.6098 0.8213 0.2103 -0.2051 0.0000 -0.3359
|
||
6 N :pz 0.0099 0.2736 -0.2105 0.1041 -0.3512 -0.0000 0.5615
|
||
7 N :pz 0.0056 0.1937 -0.1458 0.0165 1.9837 -0.0000 -1.4980
|
||
8 N :dxx -0.0011 -0.0089 0.0089 0.0663 0.0142 -0.0012 -0.1232
|
||
9 N :dyy -0.0011 -0.0089 0.0089 0.0663 0.0142 0.0012 -0.1232
|
||
10 N :dzz 0.0016 0.0182 -0.0139 0.0629 0.0149 0.0000 -0.0363
|
||
11 N :dxx 0.0008 -0.0139 0.0005 0.3849 0.1734 -0.2761 -0.7991
|
||
12 N :dyy 0.0008 -0.0139 0.0005 0.3849 0.1734 0.2761 -0.7991
|
||
13 N :dzz -0.0003 -0.0280 0.0095 0.4914 -0.0892 0.0000 0.2637
|
||
14 N :fxxz 0.0002 -0.0084 0.0044 -0.0116 0.0258 0.0005 -0.0155
|
||
15 N :fyyz 0.0002 -0.0084 0.0044 -0.0116 0.0258 -0.0005 -0.0155
|
||
16 N :fzzz -0.0005 -0.0126 0.0083 -0.0146 0.0707 0.0000 -0.1363
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.5603 0.0540 0.0000 0.3172 0.0000 1.2904
|
||
2 N :s -2.5487 0.4765 0.0000 1.1486 0.0000 3.9872
|
||
3 N :s 0.0363 1.1480 -0.0000 -1.7756 -0.0000 -1.8328
|
||
4 N :s -0.3081 -0.9062 0.0000 -0.1247 -0.0000 -0.3586
|
||
5 N :pz -1.0979 -1.9174 0.0000 0.1160 0.0000 0.6960
|
||
6 N :pz 1.4369 3.7741 -0.0000 1.3334 -0.0000 -4.8316
|
||
7 N :pz -0.4203 1.2786 -0.0000 -0.8976 -0.0000 -0.1073
|
||
8 N :dxx 0.0581 0.0810 0.2210 0.0225 0.3379 -0.2214
|
||
9 N :dyy 0.0581 0.0810 -0.2210 0.0225 -0.3379 -0.2214
|
||
10 N :dzz 0.1407 0.2200 0.0000 -0.1449 -0.0000 -0.6388
|
||
11 N :dxx 0.3663 0.5295 -0.1496 -0.3633 -0.1101 -0.7085
|
||
12 N :dyy 0.3663 0.5295 0.1496 -0.3633 0.1101 -0.7085
|
||
13 N :dzz 1.0831 -0.9122 -0.0000 0.4516 -0.0000 -0.0765
|
||
14 N :fxxz -0.1047 -0.0877 -0.2092 -0.0717 0.2423 0.6409
|
||
15 N :fyyz -0.1047 -0.0877 0.2092 -0.0717 -0.2423 0.6409
|
||
16 N :fzzz -0.2243 -0.1912 0.0000 -0.5562 0.0000 0.6081
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.7395 -0.0787 -0.1839 -2.5757 -0.0000 0.5964 -0.2339
|
||
2 N :px -0.0864 -0.8740 0.9618 4.1924 0.0000 -1.2062 3.8971
|
||
3 N :px -0.1470 0.7829 -0.1842 0.2924 -0.0000 -0.0496 -0.3560
|
||
4 N :dxz -0.0381 0.0309 -0.0162 0.0642 0.0000 0.7512 -0.0028
|
||
5 N :dxz -0.0309 0.0084 0.8883 -0.1102 0.0000 -0.6267 -0.0303
|
||
6 N :fxxx -0.0008 0.0659 -0.0333 -0.2994 -0.1246 0.0579 -0.6117
|
||
7 N :fxyy -0.0008 0.0659 -0.0333 -0.2994 0.3737 0.0579 -0.6117
|
||
8 N :fxzz 0.0064 0.0727 -0.0783 -0.4010 -0.0000 0.2393 -0.6332
|
||
|
||
Orbital 8
|
||
1 N :px -2.2165
|
||
2 N :px 2.3702
|
||
3 N :px 0.6225
|
||
4 N :dxz 0.1280
|
||
5 N :dxz -0.5527
|
||
6 N :fxxx -0.3680
|
||
7 N :fxyy -0.3680
|
||
8 N :fxzz 0.5123
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.7395 -0.0787 -0.1839 -2.5757 0.0000 0.5964 -0.2339
|
||
2 N :py -0.0864 -0.8740 0.9618 4.1924 -0.0000 -1.2062 3.8971
|
||
3 N :py -0.1470 0.7829 -0.1842 0.2924 0.0000 -0.0496 -0.3560
|
||
4 N :dyz -0.0381 0.0309 -0.0162 0.0642 0.0000 0.7512 -0.0028
|
||
5 N :dyz -0.0309 0.0084 0.8883 -0.1102 -0.0000 -0.6267 -0.0303
|
||
6 N :fxxy -0.0008 0.0659 -0.0333 -0.2994 0.3737 0.0579 -0.6117
|
||
7 N :fyyy -0.0008 0.0659 -0.0333 -0.2994 -0.1246 0.0579 -0.6117
|
||
8 N :fyzz 0.0064 0.0727 -0.0783 -0.4010 0.0000 0.2393 -0.6332
|
||
|
||
Orbital 8
|
||
1 N :py -2.2165
|
||
2 N :py 2.3702
|
||
3 N :py 0.6225
|
||
4 N :dyz 0.1280
|
||
5 N :dyz -0.5527
|
||
6 N :fxxy -0.3680
|
||
7 N :fyyy -0.3680
|
||
8 N :fyzz 0.5123
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy 0.0024 -0.4420 0.6757
|
||
2 N :dxy 0.5522 0.2993 -0.2202
|
||
3 N :fxyz -0.0010 0.4184 0.4846
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7063 -0.0010 -0.0165 0.0948 0.0267 -0.0000 -0.2321
|
||
2 N :s -0.0044 0.5673 -0.3159 0.1633 -0.2709 0.0000 -1.3509
|
||
3 N :s 0.0088 -0.0080 -0.0344 -0.8792 0.0860 0.0000 1.9412
|
||
4 N :s -0.0074 -0.0039 -17.4469 38.4738 14.7061 0.0000 -25.3670
|
||
5 N :pz -0.0122 0.3963 -0.0898 -0.1749 -0.1317 0.0000 -0.5742
|
||
6 N :pz 0.0071 -0.0234 -0.0433 -1.3140 0.5421 -0.0000 0.1502
|
||
7 N :pz 0.0053 0.0146 5.8868 -9.8739 -4.3123 -0.0000 6.0165
|
||
8 N :dxx -0.0002 0.0018 -0.0139 -0.0957 0.0095 -0.0061 0.1989
|
||
9 N :dyy -0.0002 0.0018 -0.0139 -0.0957 0.0095 0.0061 0.1989
|
||
10 N :dzz 0.0017 -0.0007 0.0159 -0.0761 -0.0256 0.0000 0.2075
|
||
11 N :dxx 0.0014 0.0069 0.0795 -0.9761 -0.3709 0.6337 1.8303
|
||
12 N :dyy 0.0014 0.0069 0.0795 -0.9761 -0.3709 -0.6337 1.8303
|
||
13 N :dzz 0.0018 0.0002 -0.0982 -0.6345 0.5135 0.0000 1.4195
|
||
14 N :fxxz -0.0002 0.0017 0.0236 0.0199 -0.0791 -0.0531 0.0185
|
||
15 N :fyyz -0.0002 0.0017 0.0236 0.0199 -0.0791 0.0531 0.0185
|
||
16 N :fzzz -0.0005 0.0014 0.0278 0.0107 -0.0825 0.0000 -0.0023
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.2265 0.0000 0.3329 -0.0247 -0.0000
|
||
2 N :s 1.3773 0.0000 0.5909 0.1696 -0.0000
|
||
3 N :s -0.9511 0.0000 -4.3655 -0.9140 -0.0000
|
||
4 N :s 13.0625 -0.0000 10.2119 -6.8841 0.0000
|
||
5 N :pz -2.0556 0.0000 -1.0076 0.2044 -0.0000
|
||
6 N :pz 3.1661 -0.0000 4.3937 1.3932 0.0000
|
||
7 N :pz -2.8526 0.0000 -1.5092 1.6948 -0.0000
|
||
8 N :dxx 0.0737 -0.2327 -0.4230 -0.0026 -0.4614
|
||
9 N :dyy 0.0737 0.2327 -0.4230 -0.0026 0.4614
|
||
10 N :dzz -0.5079 0.0000 -0.6002 -0.0001 -0.0000
|
||
11 N :dxx -0.9622 0.5059 -1.5518 0.3686 -0.2183
|
||
12 N :dyy -0.9622 -0.5059 -1.5518 0.3686 0.2183
|
||
13 N :dzz -0.3442 0.0000 -2.1499 -0.3115 -0.0000
|
||
14 N :fxxz -0.3402 -0.4181 -0.1636 -0.7002 0.6146
|
||
15 N :fyyz -0.3402 0.4181 -0.1636 -0.7002 -0.6146
|
||
16 N :fzzz -0.2260 0.0000 0.0547 0.1133 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.4677 -0.5127 -0.6660 -3.1602 0.7953 -0.0000 -2.3661
|
||
2 N :px 0.0682 0.0866 -3.7554 8.5709 1.8947 0.0000 13.4492
|
||
3 N :px 1.4934 2.2729 -1.5649 1.2999 0.7489 0.0000 0.5659
|
||
4 N :dxz 0.0093 -0.0505 0.1635 -0.3925 -0.0557 -0.0000 -0.9628
|
||
5 N :dxz -0.1953 -0.8213 3.1443 -2.7188 -1.9885 -0.0000 -3.1488
|
||
6 N :fxxx 0.0107 0.0240 0.0484 -0.2735 -0.0387 -0.1780 -1.0743
|
||
7 N :fxyy 0.0107 0.0240 0.0484 -0.2735 -0.0387 0.5341 -1.0743
|
||
8 N :fxzz 0.0281 0.0945 -0.1875 0.0529 0.7584 0.0000 -0.3001
|
||
|
||
Orbital 8
|
||
1 N :px 3.9764
|
||
2 N :px -5.4804
|
||
3 N :px -0.5135
|
||
4 N :dxz -1.7611
|
||
5 N :dxz -0.3600
|
||
6 N :fxxx 0.5599
|
||
7 N :fxyy 0.5599
|
||
8 N :fxzz 1.2663
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.4677 -0.5127 -0.6660 -3.1602 0.7953 0.0000 -2.3661
|
||
2 N :py 0.0682 0.0866 -3.7554 8.5709 1.8947 -0.0000 13.4492
|
||
3 N :py 1.4934 2.2729 -1.5649 1.2999 0.7489 0.0000 0.5659
|
||
4 N :dyz 0.0093 -0.0505 0.1635 -0.3925 -0.0557 -0.0000 -0.9628
|
||
5 N :dyz -0.1953 -0.8213 3.1443 -2.7188 -1.9885 0.0000 -3.1488
|
||
6 N :fxxy 0.0107 0.0240 0.0484 -0.2735 -0.0387 0.5341 -1.0743
|
||
7 N :fyyy 0.0107 0.0240 0.0484 -0.2735 -0.0387 -0.1780 -1.0743
|
||
8 N :fyzz 0.0281 0.0945 -0.1875 0.0529 0.7584 0.0000 -0.3001
|
||
|
||
Orbital 8
|
||
1 N :py 3.9764
|
||
2 N :py -5.4804
|
||
3 N :py -0.5135
|
||
4 N :dyz -1.7611
|
||
5 N :dyz -0.3600
|
||
6 N :fxxy 0.5599
|
||
7 N :fyyy 0.5599
|
||
8 N :fyzz 1.2663
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0123 -0.4655 0.9229
|
||
2 N :dxy 1.2674 1.0118 0.4365
|
||
3 N :fxyz -0.1063 -0.8363 -1.2292
|
||
|
||
Total CPU time used in SIRIUS : 0.20 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:18:01 2019
|
||
Host name : nazare077.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.5962
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5317
|
||
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 : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -108.4404066604386259
|
||
Iter. 1: Coupled cluster CC2 energy : -108.4403871031465059
|
||
Iter. 2: Coupled cluster CC2 energy : -108.4416622736945612
|
||
Iter. 3: Coupled cluster CC2 energy : -108.4417483603099441
|
||
Iter. 4: Coupled cluster CC2 energy : -108.4417265821133896
|
||
Iter. 5: Coupled cluster CC2 energy : -108.4417264704722754
|
||
Iter. 6: Coupled cluster CC2 energy : -108.4417270329753222
|
||
Iter. 7: Coupled cluster CC2 energy : -108.4417270209693100
|
||
Iter. 8: Coupled cluster CC2 energy : -108.4417270028153268
|
||
Iter. 9: Coupled cluster CC2 energy : -108.4417270035296070
|
||
|
||
CC2 energy converged to within 0.10D-07 is -108.441727003530
|
||
Final 2-norm of the CC vector function: 1.13710020D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.1321093206
|
||
|
||
Total MP2 energy: -108.4404066604
|
||
|
||
Total CC2 energy: -108.4417270035
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7324769279 19.9317111107
|
||
2 0.7600081595 20.6808740301
|
||
3 0.8171584962 22.2360137997
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.709250075604388
|
||
@@ 1 2 -107.681718844057670
|
||
@@ 1 3 -107.624568507359697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0773 %
|
||
|
||
Double Excitation Contribution : 3.9227 %
|
||
|
||
||T1||/||T2|| : 4.9490
|
||
|
||
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 | 14 | | 0.855388 |
|
||
| 1 1 | 2 2 | 15 | | 0.239662 |
|
||
| 5 5 | 1 1 | 41 | | 0.409545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.045620 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.057579 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.047487 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.057579 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.047487 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.047411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196038
|
||
|
||
Printed all double excitations greater than 0.039612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0717 %
|
||
|
||
Double Excitation Contribution : 2.9283 %
|
||
|
||
||T1||/||T2|| : 5.7576
|
||
|
||
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 | 14 | | -0.467201 |
|
||
| 1 1 | 2 2 | 15 | | 0.230819 |
|
||
| 5 5 | 1 1 | 41 | | 0.801901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.061628 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.040611 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.044300 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.035016 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.035016 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.046055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.197050
|
||
|
||
Printed all double excitations greater than 0.034224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5945 %
|
||
|
||
Double Excitation Contribution : 4.4055 %
|
||
|
||
||T1||/||T2|| : 4.6582
|
||
|
||
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 | 15 | | 0.899040 |
|
||
| 5 5 | 1 1 | 41 | | -0.339473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.059310 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.042855 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.042855 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.061505 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.048706 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.061505 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.048706 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.044916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.195545
|
||
|
||
Printed all double excitations greater than 0.041978
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6539517632 17.7949326822
|
||
2 0.7180282911 19.5385437029
|
||
3 0.8068984159 21.9568228147
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.787775240365889
|
||
@@ 1 2 -107.723698712423783
|
||
@@ 1 3 -107.634828587582689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2073 % / 0.4108 %
|
||
|
||
||T1||/||T2|| : 12.6798
|
||
|
||
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 | 14 | | 0.782689 |
|
||
| 1 1 | 2 2 | 15 | | -0.205904 |
|
||
| 5 5 | 1 1 | 41 | | -0.551771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.016063 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.016063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199381
|
||
|
||
|
||
Printed all double excitations greater than 0.015724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3443 % / 0.8477 %
|
||
|
||
||T1||/||T2|| : 9.1046
|
||
|
||
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 | 14 | | 0.571119 |
|
||
| 1 1 | 2 2 | 15 | | 0.473937 |
|
||
| 5 5 | 1 1 | 41 | | 0.653488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.026192 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.023378 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.022248 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.022248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5110 % / 1.1611 %
|
||
|
||
||T1||/||T2|| : 7.6684
|
||
|
||
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 | 15 | | 0.847731 |
|
||
| 5 5 | 1 1 | 41 | | -0.484206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.030542 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.026003 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.026003 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.029962 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.029962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198321
|
||
|
||
|
||
Printed all double excitations greater than 0.025862
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6281480283 17.0927773399
|
||
2 0.7339665068 19.9722446127
|
||
3 0.9069235935 24.6786463507
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.813578975188904
|
||
@@ 2 2 -107.707760496767449
|
||
@@ 2 3 -107.534803410068847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5772 %
|
||
|
||
Double Excitation Contribution : 3.4228 %
|
||
|
||
||T1||/||T2|| : 5.3118
|
||
|
||
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 | 31 | | 0.966660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.073026 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.049497 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.056401 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.047337 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.049523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.196547
|
||
|
||
Printed all double excitations greater than 0.037002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4052 %
|
||
|
||
Double Excitation Contribution : 3.5948 %
|
||
|
||
||T1||/||T2|| : 5.1786
|
||
|
||
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 | 8 | | 0.976025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.070648 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.048291 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.053595 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.045931 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.054300 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.046028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.196372
|
||
|
||
Printed all double excitations greater than 0.037920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9611 %
|
||
|
||
Double Excitation Contribution : 3.0389 %
|
||
|
||
||T1||/||T2|| : 5.6486
|
||
|
||
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 | 15 | | 0.977633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.039489 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.068046 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.052886 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.039554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196938
|
||
|
||
Printed all double excitations greater than 0.034865
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5340199657 14.5314224629
|
||
2 0.7165706304 19.4988787361
|
||
3 0.8930731847 24.3017575569
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.907707037811591
|
||
@@ 2 2 -107.725156373178109
|
||
@@ 2 3 -107.548653818813790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1948 % / 0.5742 %
|
||
|
||
||T1||/||T2|| : 11.3593
|
||
|
||
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 | 31 | | 0.958566 |
|
||
| 6 5 | 2 1 | 32 | | -0.254686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.020191 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.025183 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021750 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.021650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199229
|
||
|
||
|
||
Printed all double excitations greater than 0.017539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9385 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2962 % / 0.7653 %
|
||
|
||
||T1||/||T2|| : 9.6544
|
||
|
||
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 | 8 | | 0.980588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.023416 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.026891 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.022373 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026860 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.022690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3084 % / 0.7019 %
|
||
|
||
||T1||/||T2|| : 9.8986
|
||
|
||
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 | 15 | | 0.973488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.026503 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (+) 790 | -0.020573 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.026021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198987
|
||
|
||
|
||
Printed all double excitations greater than 0.020103
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6281480283 17.0927773399
|
||
2 0.7339665068 19.9722446127
|
||
3 0.9069235935 24.6786463507
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.813578975188904
|
||
@@ 3 2 -107.707760496767435
|
||
@@ 3 3 -107.534803410068832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5772 %
|
||
|
||
Double Excitation Contribution : 3.4228 %
|
||
|
||
||T1||/||T2|| : 5.3118
|
||
|
||
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 | 31 | | 0.966660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.056401 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.047337 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.073026 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.049497 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.049523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.196547
|
||
|
||
Printed all double excitations greater than 0.037002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4052 %
|
||
|
||
Double Excitation Contribution : 3.5948 %
|
||
|
||
||T1||/||T2|| : 5.1786
|
||
|
||
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 | 8 | | 0.976025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.070648 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.048291 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.054300 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.046028 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.053595 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.045931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.196372
|
||
|
||
Printed all double excitations greater than 0.037920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9611 %
|
||
|
||
Double Excitation Contribution : 3.0389 %
|
||
|
||
||T1||/||T2|| : 5.6486
|
||
|
||
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 | 18 | | 0.977633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.068046 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.039554 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.039489 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.052886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196938
|
||
|
||
Printed all double excitations greater than 0.034865
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5340199657 14.5314224629
|
||
2 0.7165706304 19.4988787361
|
||
3 0.8930731847 24.3017575569
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.907707037811591
|
||
@@ 3 2 -107.725156373178095
|
||
@@ 3 3 -107.548653818813776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1948 % / 0.5742 %
|
||
|
||
||T1||/||T2|| : 11.3593
|
||
|
||
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 | 31 | | 0.958566 |
|
||
| 7 5 | 2 1 | 32 | | -0.254686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.025183 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021750 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.020191 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.021650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199229
|
||
|
||
|
||
Printed all double excitations greater than 0.017539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9385 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2962 % / 0.7653 %
|
||
|
||
||T1||/||T2|| : 9.6544
|
||
|
||
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 | 8 | | 0.980588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.023416 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.026860 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.022690 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026891 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.022373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3084 % / 0.7019 %
|
||
|
||
||T1||/||T2|| : 9.8986
|
||
|
||
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 | 18 | | 0.973488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.026503 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.026021 |
|
||
| 4 1 1 2 | 3 9 1 1 | 3 23 | (+) 2561 | 0.020573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198987
|
||
|
||
|
||
Printed all double excitations greater than 0.020103
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9261802837 25.2026475475
|
||
2 0.9300730704 25.3085756630
|
||
3 1.2354143915 33.6173356653
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.515546719828507
|
||
@@ 4 2 -107.511653933093797
|
||
@@ 4 3 -107.206312612041202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2556 %
|
||
|
||
Double Excitation Contribution : 2.7444 %
|
||
|
||
||T1||/||T2|| : 5.9530
|
||
|
||
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 | 14 | | 0.696135 |
|
||
| 3 2 | 1 1 | 7 | | 0.696135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043869 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.040723 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.040723 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.197237
|
||
|
||
Printed all double excitations greater than 0.033132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3545 %
|
||
|
||
Double Excitation Contribution : 2.6455 %
|
||
|
||
||T1||/||T2|| : 6.0664
|
||
|
||
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 | 14 | | 0.696530 |
|
||
| 3 2 | 1 1 | 7 | | -0.696530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.038212 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.038212 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.038212 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.038212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.197337
|
||
|
||
Printed all double excitations greater than 0.032530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7343 %
|
||
|
||
Double Excitation Contribution : 3.2657 %
|
||
|
||
||T1||/||T2|| : 5.4425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.981179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.042133 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.041869 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.051167 |
|
||
| 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.043919 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.051167 |
|
||
| 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.043919 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | 0.044915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.196707
|
||
|
||
Printed all double excitations greater than 0.036143
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9120988549 24.8194723795
|
||
2 0.9314576410 25.3462517440
|
||
3 1.2175631855 33.1315796400
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.529628148581196
|
||
@@ 4 2 -107.510269362550247
|
||
@@ 4 3 -107.224163818050101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2151 % / 0.5897 %
|
||
|
||
||T1||/||T2|| : 11.1021
|
||
|
||
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 | 14 | | 0.702195 |
|
||
| 3 2 | 1 1 | 7 | | 0.702195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007091 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.004801 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.003835 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.003715 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005257 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007991 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005083 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.004968 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005270 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.008000 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.003639 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006435 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.008981 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.005537 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005257 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007991 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.004968 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005083 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.004801 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.003835 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007091 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.003715 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | 0.004318 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006393 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008696 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006393 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004318 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.008391 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.009732 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.004329 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005270 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.008000 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.008981 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.003639 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006435 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.005537 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.008391 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.009732 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004329 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005811 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (-) 1770 | -0.004057 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | 0.003689 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.004304 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006913 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004603 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017733 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005273 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005576 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.004856 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006507 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016153 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.009153 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.015246 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010440 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.011276 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.003684 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005144 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006261 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007036 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009308 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007085 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011169 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.014527 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006469 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008424 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.005480 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.003676 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.009153 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.015246 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010440 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.011276 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.003684 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005144 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.004856 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006507 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006261 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007036 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.011169 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.014527 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006469 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.008424 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005480 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.003676 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005273 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005576 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005811 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (-) 2148 | -0.004057 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | -0.003689 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004304 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006913 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004603 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016153 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007085 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017733 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.009308 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.007887 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.005185 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.007887 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.005185 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004099 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004099 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005348 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.004470 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.003617 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005650 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.004490 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.005348 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.005650 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.004490 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.004470 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.003617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199194
|
||
|
||
|
||
Printed all double excitations greater than 0.003588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2231 % / 0.6603 %
|
||
|
||
||T1||/||T2|| : 10.5924
|
||
|
||
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 | 14 | | 0.702825 |
|
||
| 3 2 | 1 1 | 7 | | -0.702825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.020893 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199115
|
||
|
||
|
||
Printed all double excitations greater than 0.018798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2313 % / 0.6746 %
|
||
|
||
||T1||/||T2|| : 10.4592
|
||
|
||
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 | 4 | | 0.990493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.025053 |
|
||
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.021718 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.025053 |
|
||
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.021718 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.022187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199092
|
||
|
||
|
||
Printed all double excitations greater than 0.019035
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7114913867 19.3606654869
|
||
2 0.7357953175 20.0220090848
|
||
3 0.8162346700 22.2108752119
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.730235616780988
|
||
@@ 5 2 -107.705931686016058
|
||
@@ 5 3 -107.625492333491081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7274 %
|
||
|
||
Double Excitation Contribution : 3.2726 %
|
||
|
||
||T1||/||T2|| : 5.4366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.849199 |
|
||
| 5 1 | 1 2 | 15 | | -0.376051 |
|
||
| 6 2 | 1 1 | 29 | | -0.209395 |
|
||
| 7 3 | 1 1 | 37 | | -0.209395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.038130 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | 0.036889 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.039508 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | 0.036889 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.039508 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.038564 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.079153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.196700
|
||
|
||
Printed all double excitations greater than 0.036181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8846 %
|
||
|
||
Double Excitation Contribution : 4.1154 %
|
||
|
||
||T1||/||T2|| : 4.8269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.382598 |
|
||
| 1 5 | 2 1 | 46 | | 0.362744 |
|
||
| 5 1 | 1 2 | 15 | | 0.822552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.051066 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.068339 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.047141 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | 1607 | -0.040696 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | 2039 | -0.040696 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.047141 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.047498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.195841
|
||
|
||
Printed all double excitations greater than 0.040573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7010 %
|
||
|
||
Double Excitation Contribution : 4.2990 %
|
||
|
||
||T1||/||T2|| : 4.7182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.905188 |
|
||
| 5 1 | 1 2 | 15 | | -0.320524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.047771 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.063104 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.063104 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.047771 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | -0.068126 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.055498 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.045609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.195654
|
||
|
||
Printed all double excitations greater than 0.041468
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6516524221 17.7323644291
|
||
2 0.6976727903 18.9846423501
|
||
3 0.7218478371 19.6424788375
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.790074581431483
|
||
@@ 5 2 -107.744054213213005
|
||
@@ 5 3 -107.719879166391891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4465 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1548 % / 0.3987 %
|
||
|
||
||T1||/||T2|| : 13.4044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.715925 |
|
||
| 1 5 | 2 1 | 46 | | -0.221684 |
|
||
| 5 1 | 1 2 | 15 | | -0.552516 |
|
||
| 6 2 | 1 1 | 29 | | 0.201900 |
|
||
| 7 3 | 1 1 | 37 | | 0.201900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.003006 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003069 |
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003173 |
|
||
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003222 |
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.003619 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | 0.004221 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.006897 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.005867 |
|
||
| 5 1 1 1 | 10 3 1 2 | 10 16 | (+) 865 | 0.003716 |
|
||
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.004237 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006133 |
|
||
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.004008 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.004433 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.003173 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.006775 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005443 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.006989 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.010994 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | -0.004534 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004371 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.010994 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | -0.004534 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.007022 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.007296 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004445 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.003127 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005066 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004350 |
|
||
| 5 2 1 2 | 4 2 2 1 | 18 28 | (-) 1557 | 0.003363 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004979 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.008461 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004277 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.010741 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012558 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.007626 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.014112 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.003036 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.003565 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.003856 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004277 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.010741 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012558 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004979 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.007626 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.014112 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.003036 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.003565 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003127 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.003856 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.008461 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005066 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.004350 |
|
||
| 1 3 5 3 | 7 2 1 1 | 51 35 | (-) 1989 | 0.003363 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.010633 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003072 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004066 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.010633 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003072 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004066 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.009570 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.007670 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.003276 |
|
||
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003466 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | 0.005537 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.007216 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006163 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | 0.004010 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006049 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | 0.003740 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.004214 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003539 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003404 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.006705 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.003699 |
|
||
| 6 1 1 2 | 1 2 2 1 | 9 16 | (+) 3687 | 0.003076 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.010678 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | -0.004140 |
|
||
| 8 1 3 2 | 2 6 1 1 | 32 20 | (+) 3870 | 0.003521 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004192 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.004904 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.004047 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.003431 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003427 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.004965 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.006940 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.003573 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.004226 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.006995 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.004377 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.003357 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.003490 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004274 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.004965 |
|
||
| 8 6 3 5 | 3 2 1 1 | 33 32 | (+) 4351 | 0.003118 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.006705 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003539 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003404 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.003699 |
|
||
| 7 1 1 3 | 3 2 1 1 | 3 19 | (+) 5321 | 0.003076 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.010678 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | -0.004140 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004192 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.004904 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003427 |
|
||
| 5 1 3 3 | 7 6 1 1 | 26 23 | (+) 5504 | 0.003521 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.004047 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003431 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.006940 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.003573 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.004226 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.004965 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.006995 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.004377 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.003357 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.003490 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004274 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.004965 |
|
||
| 3 7 5 5 | 3 2 1 1 | 36 32 | (+) 5874 | 0.003118 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004274 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.002976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1755 % / 0.3912 %
|
||
|
||
||T1||/||T2|| : 13.2461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.249520 |
|
||
| 6 2 | 1 1 | 29 | | -0.630358 |
|
||
| 6 2 | 2 1 | 30 | | 0.207100 |
|
||
| 7 3 | 1 1 | 37 | | -0.630358 |
|
||
| 7 3 | 2 1 | 38 | | 0.207100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.005649 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010394 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005301 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.010505 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004707 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003357 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003295 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.003452 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.004430 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003981 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004811 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (-) 1516 | 0.003329 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.010967 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006566 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.007207 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.008298 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003710 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005401 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.004563 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003866 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012728 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003551 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.003452 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.004430 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003981 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.004811 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (-) 1948 | 0.003329 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.010967 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.007207 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.008298 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.003710 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.005401 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.004563 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003866 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006566 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009541 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010394 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007016 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005301 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.003879 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003763 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003357 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.012728 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.005649 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003551 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.010505 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004707 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003295 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.003014 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003957 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005649 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.005649 |
|
||
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.003214 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.007669 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004000 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.007669 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004000 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004502 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004425 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003317 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.003309 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003214 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005562 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.006516 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005798 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.005589 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.004543 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004261 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004892 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.004836 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003034 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003750 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.006516 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003750 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006370 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.003192 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003957 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.007669 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.004000 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003317 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005649 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.003214 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.007669 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004000 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004502 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004425 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.005649 |
|
||
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.003214 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.003309 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.006516 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003750 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005562 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.006370 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.005798 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.005589 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004892 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.004836 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003034 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.006516 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003750 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.004543 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004261 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.003192 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.003981 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.003981 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009541 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007016 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.003879 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.199432
|
||
|
||
|
||
Printed all double excitations greater than 0.003011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3404 % / 0.8826 %
|
||
|
||
||T1||/||T2|| : 8.9870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.621078 |
|
||
| 1 5 | 2 1 | 46 | | 0.433288 |
|
||
| 5 1 | 1 2 | 15 | | 0.638289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.023746 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.023266 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.023266 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.027146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.198773
|
||
|
||
|
||
Printed all double excitations greater than 0.022118
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5878735922 15.9968541848
|
||
2 0.7329449062 19.9444454479
|
||
3 0.9568570887 26.0374058751
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.853853411309103
|
||
@@ 6 2 -107.708782097307719
|
||
@@ 6 3 -107.484869914813629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5406 %
|
||
|
||
Double Excitation Contribution : 3.4594 %
|
||
|
||
||T1||/||T2|| : 5.2827
|
||
|
||
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 | 9 | | 0.956478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.069902 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.045159 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.052766 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.047986 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.048688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.196510
|
||
|
||
Printed all double excitations greater than 0.037199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6830 %
|
||
|
||
Double Excitation Contribution : 3.3170 %
|
||
|
||
||T1||/||T2|| : 5.3988
|
||
|
||
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 | 34 | | 0.976094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.045463 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.054676 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.054424 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.045949 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.062571 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.052408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.196655
|
||
|
||
Printed all double excitations greater than 0.036425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4810 %
|
||
|
||
Double Excitation Contribution : 3.5190 %
|
||
|
||
||T1||/||T2|| : 5.2362
|
||
|
||
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 | 17 | | 0.974614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.063036 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055542 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.069188 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.041598 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.056957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.196450
|
||
|
||
Printed all double excitations greater than 0.037518
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5340960590 14.5334930657
|
||
2 0.7256225612 19.7451943031
|
||
3 0.9468082355 25.7639626700
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.907630944558619
|
||
@@ 6 2 -107.716104442369925
|
||
@@ 6 3 -107.494918768003842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2273 % / 0.6106 %
|
||
|
||
||T1||/||T2|| : 10.8789
|
||
|
||
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 | 9 | | 0.957534 |
|
||
| 6 1 | 2 2 | 10 | | -0.256859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.021754 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.025280 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.020073 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.021686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199160
|
||
|
||
|
||
Printed all double excitations greater than 0.018307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0458 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2435 % / 0.7108 %
|
||
|
||
||T1||/||T2|| : 10.1880
|
||
|
||
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 | 34 | | 0.986304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.022648 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.027026 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.019587 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.026972 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.022839 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.026444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199043
|
||
|
||
|
||
Printed all double excitations greater than 0.019537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3418 % / 0.8108 %
|
||
|
||
||T1||/||T2|| : 9.2606
|
||
|
||
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 | 17 | | 0.971890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.032112 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027413 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.026124 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.028146 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.025776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.198844
|
||
|
||
|
||
Printed all double excitations greater than 0.021472
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5878735922 15.9968541848
|
||
2 0.7329449062 19.9444454479
|
||
3 0.9568570887 26.0374058751
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.853853411309089
|
||
@@ 7 2 -107.708782097307719
|
||
@@ 7 3 -107.484869914813615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5406 %
|
||
|
||
Double Excitation Contribution : 3.4594 %
|
||
|
||
||T1||/||T2|| : 5.2827
|
||
|
||
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 | 9 | | 0.956478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.052766 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.047986 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.069902 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.045159 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.048688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.196510
|
||
|
||
Printed all double excitations greater than 0.037199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6830 %
|
||
|
||
Double Excitation Contribution : 3.3170 %
|
||
|
||
||T1||/||T2|| : 5.3988
|
||
|
||
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 | 34 | | 0.976094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.045949 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.054424 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.062571 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.054676 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.045463 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.052408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.196655
|
||
|
||
Printed all double excitations greater than 0.036425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4810 %
|
||
|
||
Double Excitation Contribution : 3.5190 %
|
||
|
||
||T1||/||T2|| : 5.2362
|
||
|
||
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 | 20 | | 0.974614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.041598 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.056957 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055542 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.063036 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.069188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.196450
|
||
|
||
Printed all double excitations greater than 0.037518
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5340960590 14.5334930657
|
||
2 0.7256225612 19.7451943031
|
||
3 0.9468082355 25.7639626700
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.907630944558605
|
||
@@ 7 2 -107.716104442369925
|
||
@@ 7 3 -107.494918768003842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2273 % / 0.6106 %
|
||
|
||
||T1||/||T2|| : 10.8789
|
||
|
||
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 | 9 | | 0.957534 |
|
||
| 7 1 | 2 2 | 10 | | -0.256859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.025280 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.020073 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.021754 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.021686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199160
|
||
|
||
|
||
Printed all double excitations greater than 0.018307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0458 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2435 % / 0.7108 %
|
||
|
||
||T1||/||T2|| : 10.1880
|
||
|
||
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 | 34 | | 0.986304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.022839 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.019587 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.026972 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.027026 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.022648 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.026444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199043
|
||
|
||
|
||
Printed all double excitations greater than 0.019537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3418 % / 0.8108 %
|
||
|
||
||T1||/||T2|| : 9.2606
|
||
|
||
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 | 20 | | 0.971890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.028146 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.025776 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027413 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.032112 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.026124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.198844
|
||
|
||
|
||
Printed all double excitations greater than 0.021472
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7583069649 20.6345821714
|
||
2 0.7663627774 20.8537919797
|
||
3 1.2361522611 33.6374141175
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.683420038615708
|
||
@@ 8 2 -107.675364226143429
|
||
@@ 8 3 -107.205574742476799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9631 %
|
||
|
||
Double Excitation Contribution : 2.0369 %
|
||
|
||
||T1||/||T2|| : 6.9349
|
||
|
||
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 | 15 | | -0.675154 |
|
||
| 7 2 | 1 1 | 7 | | 0.675162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.030137 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.030136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.197953
|
||
|
||
Printed all double excitations greater than 0.028544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6676 %
|
||
|
||
Double Excitation Contribution : 2.3324 %
|
||
|
||
||T1||/||T2|| : 6.4711
|
||
|
||
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 | 15 | | 0.678699 |
|
||
| 7 2 | 1 1 | 7 | | 0.678701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.032158 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.032158 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.030957 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.030957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.197654
|
||
|
||
Printed all double excitations greater than 0.030544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8577 %
|
||
|
||
Double Excitation Contribution : 3.1423 %
|
||
|
||
||T1||/||T2|| : 5.5519
|
||
|
||
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 | 23 | | 0.823427 |
|
||
| 6 3 | 2 1 | 16 | | 0.366845 |
|
||
| 7 2 | 2 1 | 8 | | 0.366742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.043567 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.036392 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.043567 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.036393 |
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.040788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.196833
|
||
|
||
Printed all double excitations greater than 0.035453
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7267246157 19.7751827314
|
||
2 0.7584405956 20.6382184468
|
||
3 1.2084463835 32.8834988398
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.715002387874790
|
||
@@ 8 2 -107.683286407947975
|
||
@@ 8 3 -107.233280619983816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4216 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1567 % / 0.4217 %
|
||
|
||
||T1||/||T2|| : 13.1112
|
||
|
||
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 | 15 | | 0.670576 |
|
||
| 6 3 | 2 1 | 16 | | -0.209104 |
|
||
| 7 2 | 1 1 | 7 | | 0.670568 |
|
||
| 7 2 | 2 1 | 8 | | -0.209101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004292 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004038 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005108 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003880 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004654 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004112 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004654 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003880 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003488 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004292 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009923 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005108 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005913 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004038 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003488 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004247 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003163 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008049 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004288 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003503 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005712 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004025 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004828 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005334 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005716 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.007625 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.003715 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003146 |
|
||
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003095 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.006630 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003129 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004134 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003225 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005477 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.005257 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003086 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003694 |
|
||
| 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | 0.003105 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004246 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003163 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005717 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003502 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005712 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004025 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008049 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004288 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004828 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005334 |
|
||
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003095 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004134 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003086 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.007626 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.003717 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003145 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005477 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.005257 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003226 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.006630 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003129 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003694 |
|
||
| 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | 0.003105 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004416 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | -0.003178 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004039 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004193 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005118 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.003653 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.014154 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004939 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004556 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.006476 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.006945 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007048 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009397 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.011625 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003861 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005041 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003351 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004467 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003777 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004194 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005703 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004426 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004920 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.008817 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004057 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005379 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.004035 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.003415 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004089 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005686 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004776 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003295 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.003415 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004416 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | -0.003178 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004039 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004193 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005119 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.003653 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009924 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.011626 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003861 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005913 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005041 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003352 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.006477 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.006945 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007049 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009398 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003777 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.014155 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004939 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004556 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.008817 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004194 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005703 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004426 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004920 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004057 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005378 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004035 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004089 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005685 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004775 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003295 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.004467 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199421
|
||
|
||
|
||
Printed all double excitations greater than 0.003042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1916 % / 0.5546 %
|
||
|
||
||T1||/||T2|| : 11.5334
|
||
|
||
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 | 15 | | 0.679487 |
|
||
| 7 2 | 1 1 | 7 | | -0.679483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004248 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.004274 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | -0.003880 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | 0.005514 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005500 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.004132 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.004256 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004893 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | -0.003925 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.004814 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004893 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004256 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003524 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.004248 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.004274 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.003880 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.010227 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | 0.005500 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | -0.006514 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005514 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.004132 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003524 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004375 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.005986 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004154 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.015907 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006695 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.006561 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005986 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004154 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | -0.004619 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | 0.004379 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | 0.010114 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.010307 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004619 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006762 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.007961 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.003694 |
|
||
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | 0.005877 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.005529 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.005380 |
|
||
| 2 1 5 3 | 2 12 1 1 | 35 29 | (+) 2466 | -0.004356 |
|
||
| 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | 0.005877 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | -0.003908 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.004375 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.015907 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | -0.006695 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006561 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005986 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.004154 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.005986 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | -0.004154 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.010307 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.006762 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.004379 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 22 | (+) 3684 | 0.004356 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | -0.005877 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.007960 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.003693 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005529 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.005381 |
|
||
| 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | -0.005877 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003908 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004659 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004248 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004274 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005363 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.003833 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.014917 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | -0.005113 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | -0.004786 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.006919 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.007570 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.007385 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.009965 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.012612 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | -0.005099 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | -0.005396 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.005559 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.003880 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.004301 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.005903 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.004654 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.005224 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.009454 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004418 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005554 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004132 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.003676 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004411 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005991 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005143 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003457 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.003676 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004659 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004248 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004274 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005363 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.003833 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010227 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012612 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005099 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006514 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005396 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.006919 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.007571 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007385 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009965 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003880 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.014917 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005113 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004786 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.009455 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004301 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005903 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004654 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005225 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004418 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005554 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004132 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004411 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005991 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005143 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003457 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.003924 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005559 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
|
||
Printed all single excitations greater than 0.199252
|
||
|
||
|
||
Printed all double excitations greater than 0.003455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2464 % / 0.7148 %
|
||
|
||
||T1||/||T2|| : 10.1509
|
||
|
||
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 | 23 | | -0.707107 |
|
||
| 6 3 | 2 1 | 16 | | 0.460525 |
|
||
| 7 2 | 2 1 | 8 | | 0.460526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.006679 |
|
||
| 5 3 1 2 | 7 1 1 1 | 7 7 | (-) 349 | 0.007480 |
|
||
| 5 3 1 2 | 13 1 2 1 | 27 7 | (+) 369 | -0.004253 |
|
||
| 5 3 1 2 | 5 2 2 1 | 19 8 | (-) 418 | 0.005144 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.005450 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | (+) 648 | -0.013796 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | -0.018191 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.004739 |
|
||
| 5 3 1 2 | 4 7 1 1 | 4 13 | (+) 688 | -0.004647 |
|
||
| 5 3 1 2 | 4 7 1 1 | 4 13 | (-) 688 | -0.005588 |
|
||
| 6 3 2 2 | 2 1 1 1 | 30 7 | (-) 372 | -0.006328 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.006278 |
|
||
| 7 3 3 2 | 3 2 1 1 | 39 8 | (+) 438 | 0.004744 |
|
||
| 7 3 3 2 | 6 2 1 1 | 42 8 | (-) 441 | 0.004807 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | (+) 665 | 0.004612 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | 0.006409 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | 0.010381 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | 0.014985 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.004821 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.005562 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.010949 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.005561 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | (+) 860 | 0.004113 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.004822 |
|
||
| 5 2 1 3 | 3 3 2 1 | 17 16 | (+) 872 | -0.004647 |
|
||
| 5 2 1 3 | 3 3 2 1 | 17 16 | (-) 872 | -0.005589 |
|
||
| 5 2 1 3 | 2 7 1 1 | 2 20 | (-) 1085 | -0.005585 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | -0.005451 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | (+) 832 | -0.013796 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | -0.018191 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005551 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.006280 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.004738 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | (+) 849 | 0.004612 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.006409 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | 0.010381 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | 0.014985 |
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | -0.014290 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.004151 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.004430 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.005564 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004395 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.009642 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | (-) 1369 | -0.004320 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004027 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.007326 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004027 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006958 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005136 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.007304 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005313 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.004423 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | (-) 2886 | 0.004320 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006958 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.005559 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004394 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.009642 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.004151 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.007326 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.004430 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (+) 3608 | 0.004296 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005139 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005312 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.004423 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.007305 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.012102 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.009669 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.007742 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.012524 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006527 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009506 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.012715 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004130 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007618 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004220 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004961 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.012036 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.007010 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004531 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.006123 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005126 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.005241 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.006237 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.006950 |
|
||
| 6 1 3 1 | 7 4 1 2 | 21 17 | (-) 4772 | 0.004223 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004531 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005550 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012712 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004130 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.007744 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.012527 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006527 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009505 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.012099 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.012040 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004219 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004960 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.007009 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.006124 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005127 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.005242 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.006238 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.006950 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 35 | (-) 5204 | 0.004223 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.010951 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007620 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | (+) 5190 | -0.004113 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.009671 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | (+) 5553 | 0.004464 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | 0.012467 |
|
||
| 8 5 1 5 | 2 9 2 1 | 5 49 | (-) 5556 | 0.006185 |
|
||
| 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.005574 |
|
||
| 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.006765 |
|
||
| 8 5 1 5 | 3 10 2 1 | 6 50 | (-) 5582 | 0.004452 |
|
||
| 7 5 2 5 | 2 10 1 1 | 8 50 | (-) 5584 | -0.004362 |
|
||
| 6 5 3 5 | 1 9 1 1 | 15 49 | (-) 5566 | -0.004317 |
|
||
| 6 5 3 5 | 2 9 1 1 | 16 49 | (-) 5567 | 0.005226 |
|
||
| 6 5 3 5 | 3 9 1 1 | 17 49 | (-) 5568 | -0.004297 |
|
||
| 6 5 3 5 | 8 9 1 1 | 22 49 | (-) 5573 | -0.004317 |
|
||
| 4 5 5 5 | 1 9 1 1 | 23 49 | (-) 5574 | 0.005226 |
|
||
| 4 5 5 5 | 2 9 1 1 | 24 49 | (-) 5575 | -0.004297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.199037
|
||
|
||
|
||
Printed all double excitations greater than 0.003922
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.4417270035296070
|
||
Iter. 1: Coupled cluster CCSD energy : -108.4481707239312129
|
||
Iter. 2: Coupled cluster CCSD energy : -108.4524838194427474
|
||
Iter. 3: Coupled cluster CCSD energy : -108.4524102860728476
|
||
Iter. 4: Coupled cluster CCSD energy : -108.4524431079035622
|
||
Iter. 5: Coupled cluster CCSD energy : -108.4524474544697199
|
||
Iter. 6: Coupled cluster CCSD energy : -108.4524477822585737
|
||
Iter. 7: Coupled cluster CCSD energy : -108.4524480188105713
|
||
Iter. 8: Coupled cluster CCSD energy : -108.4524480055398783
|
||
Iter. 9: Coupled cluster CCSD energy : -108.4524479971681075
|
||
|
||
CCSD energy converged to within 0.10D-07 is -108.452447997168
|
||
Final 2-norm of the CC vector function: 2.79072565D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.1321093206
|
||
|
||
Total RSTAR energy: -108.4417270035
|
||
|
||
Total CCSD energy: -108.4524479972
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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 0.7324414207 19.9307449091
|
||
2 0.7556200704 20.5614680516
|
||
3 0.8198419828 22.3090351866
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.720006576498434
|
||
@@ 1 2 -107.696827926799628
|
||
@@ 1 3 -107.632606014323841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2283 %
|
||
|
||
Double Excitation Contribution : 4.7717 %
|
||
|
||
||T1||/||T2|| : 4.4673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.859529 |
|
||
| 1 1 | 2 2 | 15 | | 0.262081 |
|
||
| 5 5 | 1 1 | 41 | | 0.375936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.050005 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.060621 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.051748 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.060621 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.051748 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.045840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.195170
|
||
|
||
Printed all double excitations greater than 0.043689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8652 %
|
||
|
||
Double Excitation Contribution : 4.1348 %
|
||
|
||
||T1||/||T2|| : 4.8151
|
||
|
||
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 | 14 | | -0.448268 |
|
||
| 1 1 | 2 2 | 15 | | 0.265466 |
|
||
| 5 5 | 1 1 | 41 | | 0.789450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.075587 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.048511 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.050543 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.052275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.195822
|
||
|
||
Printed all double excitations greater than 0.040668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8434 %
|
||
|
||
Double Excitation Contribution : 5.1566 %
|
||
|
||
||T1||/||T2|| : 4.2886
|
||
|
||
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 | 15 | | 0.875806 |
|
||
| 5 5 | 1 1 | 41 | | -0.383388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.067051 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.063673 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.051932 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.063673 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.051932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.194775
|
||
|
||
Printed all double excitations greater than 0.045416
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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 0.6518145717 17.7367767438
|
||
2 0.7173579170 19.5203018945
|
||
3 0.8114219906 22.0799155439
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.800633425480598
|
||
@@ 1 2 -107.735090080206575
|
||
@@ 1 3 -107.641026006521116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2264 % / 0.5682 %
|
||
|
||
||T1||/||T2|| : 11.1732
|
||
|
||
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 | 14 | | 0.779908 |
|
||
| 1 1 | 2 2 | 15 | | -0.206958 |
|
||
| 5 5 | 1 1 | 41 | | -0.553753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.018337 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.018337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.199204
|
||
|
||
|
||
Printed all double excitations greater than 0.017829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2870 % / 1.0742 %
|
||
|
||
||T1||/||T2|| : 8.5125
|
||
|
||
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 | 14 | | 0.570089 |
|
||
| 1 1 | 2 2 | 15 | | 0.502098 |
|
||
| 5 5 | 1 1 | 41 | | 0.631378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.030584 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.024302 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.024302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198634
|
||
|
||
|
||
Printed all double excitations greater than 0.023334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3882 % / 1.3552 %
|
||
|
||
||T1||/||T2|| : 7.5073
|
||
|
||
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 | 15 | | 0.828449 |
|
||
| 5 5 | 1 1 | 41 | | -0.509229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.037682 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.030752 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.030752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198249
|
||
|
||
|
||
Printed all double excitations greater than 0.026408
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.6239686393 16.9790503777
|
||
2 0.7309064159 19.8889753035
|
||
3 0.9021747896 24.5494248250
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.828479357913324
|
||
@@ 2 2 -107.721541581306838
|
||
@@ 2 3 -107.550273207544762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0591 %
|
||
|
||
Double Excitation Contribution : 4.9409 %
|
||
|
||
||T1||/||T2|| : 4.3862
|
||
|
||
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 | 31 | | 0.958383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.044878 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.096323 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.059778 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.063604 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.051941 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.053186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.194996
|
||
|
||
Printed all double excitations greater than 0.044456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3684 %
|
||
|
||
Double Excitation Contribution : 4.6316 %
|
||
|
||
||T1||/||T2|| : 4.5377
|
||
|
||
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 | 8 | | 0.971084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.082997 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.044843 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.058308 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.050895 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.059794 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.051035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.195314
|
||
|
||
Printed all double excitations greater than 0.043042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0034 %
|
||
|
||
Double Excitation Contribution : 3.9966 %
|
||
|
||
||T1||/||T2|| : 4.9011
|
||
|
||
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 | 15 | | 0.973269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.045792 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.067226 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.049389 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.044826 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.045810 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.042955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.195963
|
||
|
||
Printed all double excitations greater than 0.039983
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.5319075388 14.4739404033
|
||
2 0.7133065665 19.4100590409
|
||
3 0.8878537179 24.1597286404
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.920540458336873
|
||
@@ 2 2 -107.739141430653461
|
||
@@ 2 3 -107.564594279255275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0153 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1711 % / 0.8136 %
|
||
|
||
||T1||/||T2|| : 10.0278
|
||
|
||
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 | 31 | | 0.956380 |
|
||
| 6 5 | 2 1 | 32 | | -0.257189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.022209 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.030853 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.025553 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.026416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199013
|
||
|
||
|
||
Printed all double excitations greater than 0.019846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7035 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2687 % / 1.0278 %
|
||
|
||
||T1||/||T2|| : 8.7254
|
||
|
||
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 | 8 | | 0.979334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.024650 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.022773 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.025616 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.030322 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.025098 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.029887 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.025331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198699
|
||
|
||
|
||
Printed all double excitations greater than 0.022772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2919 % / 0.9503 %
|
||
|
||
||T1||/||T2|| : 8.9162
|
||
|
||
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 | 15 | | 0.974162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.025541 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.025081 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | 0.022872 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.026553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022291
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.6239686393 16.9790503777
|
||
2 0.7309064159 19.8889753035
|
||
3 0.9021747896 24.5494248250
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.828479357913324
|
||
@@ 3 2 -107.721541581306809
|
||
@@ 3 3 -107.550273207544762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0591 %
|
||
|
||
Double Excitation Contribution : 4.9409 %
|
||
|
||
||T1||/||T2|| : 4.3862
|
||
|
||
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 | 31 | | 0.958383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.044878 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.063604 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.051941 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.096323 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.059778 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.053186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.194996
|
||
|
||
Printed all double excitations greater than 0.044456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3684 %
|
||
|
||
Double Excitation Contribution : 4.6316 %
|
||
|
||
||T1||/||T2|| : 4.5377
|
||
|
||
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 | 8 | | 0.971084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.082997 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.044843 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.059794 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.051035 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.058308 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.050895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.195314
|
||
|
||
Printed all double excitations greater than 0.043042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0034 %
|
||
|
||
Double Excitation Contribution : 3.9966 %
|
||
|
||
||T1||/||T2|| : 4.9011
|
||
|
||
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 | 18 | | 0.973269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.067226 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.044826 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.045792 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.049389 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.045810 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.042955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.195963
|
||
|
||
Printed all double excitations greater than 0.039983
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.5319075388 14.4739404033
|
||
2 0.7133065665 19.4100590409
|
||
3 0.8878537179 24.1597286404
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.920540458336873
|
||
@@ 3 2 -107.739141430653433
|
||
@@ 3 3 -107.564594279255275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0153 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1711 % / 0.8136 %
|
||
|
||
||T1||/||T2|| : 10.0278
|
||
|
||
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 | 31 | | 0.956380 |
|
||
| 7 5 | 2 1 | 32 | | -0.257189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.030853 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.025553 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.022209 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.026416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199013
|
||
|
||
|
||
Printed all double excitations greater than 0.019846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7035 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2687 % / 1.0278 %
|
||
|
||
||T1||/||T2|| : 8.7254
|
||
|
||
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 | 8 | | 0.979334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.024650 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.022773 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.025616 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.029887 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.025331 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030322 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.025098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198699
|
||
|
||
|
||
Printed all double excitations greater than 0.022772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2919 % / 0.9503 %
|
||
|
||
||T1||/||T2|| : 8.9162
|
||
|
||
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 | 18 | | 0.974162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.025541 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | 0.022872 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.025081 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.026553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022291
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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 0.9193280896 25.0161898609
|
||
2 0.9223676391 25.0989002111
|
||
3 1.1708930225 31.8616199043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.533119907575099
|
||
@@ 4 2 -107.530080358042568
|
||
@@ 4 3 -107.281554974658292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2431 %
|
||
|
||
Double Excitation Contribution : 3.7569 %
|
||
|
||
||T1||/||T2|| : 5.0614
|
||
|
||
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 | 14 | | 0.692459 |
|
||
| 3 2 | 1 1 | 7 | | 0.692459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.044638 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041707 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041707 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.044638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196207
|
||
|
||
Printed all double excitations greater than 0.038766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2170 %
|
||
|
||
Double Excitation Contribution : 3.7830 %
|
||
|
||
||T1||/||T2|| : 5.0432
|
||
|
||
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 | 14 | | 0.692389 |
|
||
| 3 2 | 1 1 | 7 | | -0.692389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | -0.010794 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.010794 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017044 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.015497 |
|
||
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.012544 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.011431 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | -0.017044 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | 0.011431 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | -0.012544 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | -0.020193 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | 0.017724 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | -0.031977 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | 0.020964 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.017044 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | 0.012544 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | -0.011431 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.015497 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.017044 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.012544 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.011431 |
|
||
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.013561 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.013561 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | -0.013561 |
|
||
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.013561 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.027060 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.011275 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.020193 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.031977 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.017724 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.020964 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.027060 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.011275 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | 0.010477 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | 0.010831 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.008822 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010477 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | 1772 | -0.008032 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.038304 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | 0.011794 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | -0.010477 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | -0.010831 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | 0.010611 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | 1797 | 0.011066 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.038304 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.035153 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.024089 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.010831 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | 1785 | 0.009542 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.015587 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | 0.013579 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.034535 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.018242 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | 0.013839 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.009807 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.035153 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.024089 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.010831 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | 2163 | -0.009542 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | -0.010611 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | 2182 | -0.011066 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.008822 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.015587 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.034535 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.018242 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.013839 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.009807 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.011794 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.010477 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | 2150 | 0.008032 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.038304 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.013579 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.038304 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | 0.009807 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | -0.009807 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | 0.008140 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.009525 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.009129 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | -0.009342 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.030410 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.021524 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.008140 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.009525 |
|
||
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | 0.008079 |
|
||
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010676 |
|
||
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.008079 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | -0.009129 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | 0.009342 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | -0.030410 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | 0.021524 |
|
||
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | 0.010676 |
|
||
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.008079 |
|
||
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | -0.008079 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | -0.014009 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.014009 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.011114 |
|
||
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | -0.011908 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | 0.008329 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.008087 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.013240 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | -0.011908 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.008329 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.013240 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.011908 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.008087 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.011114 |
|
||
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.011908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.196180
|
||
|
||
Printed all double excitations greater than 0.007780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.2989 %
|
||
|
||
Double Excitation Contribution : 79.7011 %
|
||
|
||
||T1||/||T2|| : 0.5047
|
||
|
||
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 | 4 | | -0.446409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.557105 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.582427 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.189412 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.189412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.090109
|
||
|
||
Printed all double excitations greater than 0.178551
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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 0.9052716174 24.6336937944
|
||
2 0.9238992899 25.1405785487
|
||
3 1.1613032965 31.6006701856
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.547176379808107
|
||
@@ 4 2 -107.528548707270431
|
||
@@ 4 3 -107.291144700658847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2176 % / 0.8545 %
|
||
|
||
||T1||/||T2|| : 9.6059
|
||
|
||
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 | 14 | | 0.701253 |
|
||
| 3 2 | 1 1 | 7 | | 0.701253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005122 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005122 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007010 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.005282 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004573 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.004473 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.004910 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008678 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005731 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006306 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005229 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009485 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.004264 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008615 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.014481 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009824 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.004910 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008678 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006306 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005731 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.005282 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004573 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007010 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.004473 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006873 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008011 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006873 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.009930 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.013674 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005274 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005291 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005229 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009485 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.014481 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.004264 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.008615 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.009824 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.009930 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.013674 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005291 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.005274 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004781 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004495 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005397 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006204 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017634 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005094 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006108 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005815 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005961 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016074 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.010060 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.018452 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010583 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.012207 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005502 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.004784 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006313 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008009 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007761 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006693 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.012242 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017722 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006482 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009535 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006927 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.004920 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.010060 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.018452 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010583 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012207 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005502 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.004784 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005815 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005961 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004781 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006313 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008009 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.012242 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.017722 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006482 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.009535 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006927 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.004920 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005094 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006108 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004495 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005397 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006204 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016074 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006693 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017634 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007761 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.004567 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.004862 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004539 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004543 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.014808 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.010432 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.004567 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.004862 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004262 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004539 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004543 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.014808 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010432 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004262 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006758 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006758 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005409 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.004829 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.004648 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.004509 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004296 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.007099 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006081 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.004648 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.005409 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007099 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006081 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.004509 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004296 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.004829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.198925
|
||
|
||
|
||
Printed all double excitations greater than 0.004142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2254 % / 0.9470 %
|
||
|
||
||T1||/||T2|| : 9.1813
|
||
|
||
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 | 14 | | 0.701743 |
|
||
| 3 2 | 1 1 | 7 | | -0.701743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008200 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | 0.004787 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005451 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005451 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007257 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005520 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.004803 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | 0.004614 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007257 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | -0.004614 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.005949 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.010402 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | 0.004378 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.008990 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.015695 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.010481 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007257 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004614 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.005520 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004803 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007257 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.004614 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.006152 |
|
||
| 4 1 2 2 | 3 6 1 1 | 17 20 | (-) 739 | 0.004440 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005114 |
|
||
| 1 1 3 2 | 11 1 1 1 | 28 15 | (-) 560 | -0.004440 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.010876 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.014442 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005652 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005351 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005949 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010402 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.015695 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.004378 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.008990 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.010481 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.010876 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.014442 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.005351 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005652 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005344 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.005543 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005162 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.004589 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005344 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006310 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.020708 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.005022 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.006036 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005344 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.005543 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.005910 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | -0.006095 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.017616 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.009734 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.018566 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.010291 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.012082 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.005543 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | -0.004849 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.006224 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007929 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.008859 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.006501 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.011973 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.017713 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.006347 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.009505 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.007017 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.004997 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.009734 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.018566 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010291 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012082 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005543 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.004849 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005910 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006095 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005162 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006224 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007929 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.011973 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.017713 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006347 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.009505 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007017 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.004997 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005022 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006036 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004589 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005344 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006310 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.017616 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006501 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020708 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008859 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.004997 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.004997 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.004588 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.005002 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004367 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004360 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.014758 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.010669 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.004588 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005002 |
|
||
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004357 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | 0.004367 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | -0.004360 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.014758 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.010669 |
|
||
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | -0.004357 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.006980 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006980 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.006289 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.004510 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.004338 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.004508 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.007751 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.007869 |
|
||
| 6 5 3 1 | 5 6 1 2 | 19 20 | (-) 4780 | 0.004349 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.004338 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006289 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007751 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007869 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004508 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.004510 |
|
||
| 6 7 3 3 | 3 2 1 1 | 17 38 | (-) 5228 | -0.004349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.198824
|
||
|
||
|
||
Printed all double excitations greater than 0.004331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0034 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1371 % / 98.8594 %
|
||
|
||
||T1||/||T2|| : 0.0059
|
||
|
||
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 | 14 | | 0.002982 |
|
||
| 2 3 | 2 1 | 15 | | 0.002847 |
|
||
| 3 2 | 1 1 | 7 | | -0.002982 |
|
||
| 3 2 | 2 1 | 8 | | -0.002847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.637462 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.637518 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | 0.206065 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | 0.206065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
|
||
Printed all single excitations greater than 0.001172
|
||
|
||
|
||
Printed all double excitations greater than 0.199997
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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 0.7075449786 19.2532782579
|
||
2 0.7353679976 20.0103811178
|
||
3 0.8190579609 22.2877008630
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.744903018589824
|
||
@@ 5 2 -107.717079999591036
|
||
@@ 5 3 -107.633390036315390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4071 %
|
||
|
||
Double Excitation Contribution : 4.5929 %
|
||
|
||
||T1||/||T2|| : 4.5577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.828218 |
|
||
| 5 1 | 1 2 | 15 | | -0.399596 |
|
||
| 6 2 | 1 1 | 29 | | -0.210898 |
|
||
| 7 3 | 1 1 | 37 | | -0.210898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.047979 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.050411 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.089325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.195353
|
||
|
||
Printed all double excitations greater than 0.042862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8711 %
|
||
|
||
Double Excitation Contribution : 5.1289 %
|
||
|
||
||T1||/||T2|| : 4.3008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.399594 |
|
||
| 1 5 | 2 1 | 46 | | 0.405913 |
|
||
| 5 1 | 1 2 | 15 | | 0.787222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.058645 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.073562 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.046234 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.046234 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.045561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.194804
|
||
|
||
Printed all double excitations greater than 0.045294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7447 %
|
||
|
||
Double Excitation Contribution : 5.2553 %
|
||
|
||
||T1||/||T2|| : 4.2460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.878575 |
|
||
| 5 1 | 1 2 | 15 | | -0.363967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.050572 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.064164 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.064164 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.050572 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | -0.081300 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.054334 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.051221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.194674
|
||
|
||
Printed all double excitations greater than 0.045849
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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 0.6489698606 17.6593682185
|
||
2 0.6926894162 18.8490378432
|
||
3 0.7209449845 19.6179109681
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.803478136532050
|
||
@@ 5 2 -107.759758580938396
|
||
@@ 5 3 -107.731503012646584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1434 % / 0.5663 %
|
||
|
||
||T1||/||T2|| : 11.8274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.711405 |
|
||
| 1 5 | 2 1 | 46 | | -0.218379 |
|
||
| 5 1 | 1 2 | 15 | | -0.547184 |
|
||
| 6 2 | 1 1 | 29 | | 0.213621 |
|
||
| 7 3 | 1 1 | 37 | | 0.213621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.003399 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | 0.004030 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.008017 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.005137 |
|
||
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.004744 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006131 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.004342 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.009259 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005200 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.007999 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.011673 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | -0.004527 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004654 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.011673 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | -0.004527 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.009123 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.008440 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004147 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005736 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003481 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.005984 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.009658 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004970 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.009846 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.014523 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006465 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.016222 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.003823 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.003880 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004970 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.009846 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.014523 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.005984 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006465 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.016222 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.003823 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.003880 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.009658 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005736 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003481 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.012677 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004633 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004416 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.012677 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.004633 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004416 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.010294 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.008345 |
|
||
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.003842 |
|
||
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.003842 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004295 |
|
||
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003749 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | 0.006010 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.007595 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.003873 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005735 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | 0.004615 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.006270 |
|
||
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | -0.003412 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006710 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | 0.003940 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006068 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004734 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004328 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003582 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.011565 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.007429 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.010723 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | -0.003786 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003633 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.007993 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003639 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.006066 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003461 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005575 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.009764 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.005311 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003612 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.005801 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.007690 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.005079 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004655 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004469 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005575 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.011565 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004734 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004328 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003582 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.007429 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.010723 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | -0.003786 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003633 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.007993 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003461 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003639 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.006066 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.009764 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.005311 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003612 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.005801 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005575 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.007690 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.005079 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004655 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004469 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005575 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004469 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.199289
|
||
|
||
|
||
Printed all double excitations greater than 0.003370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1710 % / 0.5450 %
|
||
|
||
||T1||/||T2|| : 11.7756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.259386 |
|
||
| 5 1 | 1 2 | 15 | | -0.221540 |
|
||
| 6 2 | 1 1 | 29 | | -0.622695 |
|
||
| 6 2 | 2 1 | 30 | | 0.207654 |
|
||
| 7 3 | 1 1 | 37 | | -0.622695 |
|
||
| 7 3 | 2 1 | 38 | | 0.207654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.004074 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.003432 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.004364 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.003460 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.005059 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.009503 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004526 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.011958 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005676 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003779 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003463 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004223 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003627 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003877 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004201 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.011707 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006637 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.007228 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.008948 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003983 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005647 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.004075 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004113 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012656 |
|
||
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003456 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004223 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.003627 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003877 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.004201 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.011707 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.007228 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.008948 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.003983 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.005647 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.004075 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.004113 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006637 |
|
||
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003456 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.008935 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.009503 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007336 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004526 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004227 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.012656 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.005059 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.011958 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005676 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003779 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | -0.003463 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.003680 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003864 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003975 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007844 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.007844 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.003637 |
|
||
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.004938 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008671 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004601 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.008671 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004601 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003975 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005017 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005702 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.007374 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004393 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.006696 |
|
||
| 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | 0.003680 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.004938 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006012 |
|
||
| 5 1 2 2 | 11 8 1 1 | 27 22 | (-) 3945 | 0.003407 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008224 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005135 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010262 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.004877 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.008427 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005007 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006489 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004197 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.005063 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008224 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005063 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006181 |
|
||
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | 0.003407 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004202 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003621 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003864 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.008671 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.004601 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003975 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.007374 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004393 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007844 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.003637 |
|
||
| 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | 0.003680 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.004938 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003975 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008671 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004601 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005017 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.005702 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.007844 |
|
||
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.004938 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.006696 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008224 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005063 |
|
||
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | 0.003407 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006012 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.006181 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.005135 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.010262 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.005007 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006489 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.004197 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008224 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.005063 |
|
||
| 5 1 3 3 | 2 8 1 1 | 21 25 | (-) 5579 | -0.003407 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.004877 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.008427 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004202 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003621 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.003877 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.003877 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008935 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007336 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199283
|
||
|
||
|
||
Printed all double excitations greater than 0.003385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2573 % / 1.1423 %
|
||
|
||
||T1||/||T2|| : 8.3934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.620682 |
|
||
| 1 5 | 2 1 | 46 | | 0.462638 |
|
||
| 5 1 | 1 2 | 15 | | 0.616093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.024875 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.025343 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.025343 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.027847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198595
|
||
|
||
|
||
Printed all double excitations greater than 0.023661
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.5849113246 15.9162467838
|
||
2 0.7301604436 19.8686763650
|
||
3 0.9530622005 25.9341417146
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.867536672518781
|
||
@@ 6 2 -107.722287553595891
|
||
@@ 6 3 -107.499385796638236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3454 %
|
||
|
||
Double Excitation Contribution : 4.6546 %
|
||
|
||
||T1||/||T2|| : 4.5259
|
||
|
||
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 | 9 | | 0.949059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.089682 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.048507 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.058166 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.057127 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.056012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.195290
|
||
|
||
Printed all double excitations greater than 0.043149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4918 %
|
||
|
||
Double Excitation Contribution : 4.5082 %
|
||
|
||
||T1||/||T2|| : 4.6024
|
||
|
||
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 | 34 | | 0.969033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.050174 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.059591 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.058512 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.050566 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.062229 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.044084 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | -0.044432 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.061423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195440
|
||
|
||
Printed all double excitations greater than 0.042465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4294 %
|
||
|
||
Double Excitation Contribution : 4.5706 %
|
||
|
||
||T1||/||T2|| : 4.5693
|
||
|
||
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 | 17 | | 0.967580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.048829 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.057151 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.048205 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.076973 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.046177 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.043334 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195376
|
||
|
||
Printed all double excitations greater than 0.042758
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.5322482909 14.4832127387
|
||
2 0.7221059468 19.6495023590
|
||
3 0.9434359957 25.6721993572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.920199706270296
|
||
@@ 6 2 -107.730342050355205
|
||
@@ 6 3 -107.509012001440937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2019 % / 0.8163 %
|
||
|
||
||T1||/||T2|| : 9.8599
|
||
|
||
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 | 9 | | 0.955381 |
|
||
| 6 1 | 2 2 | 10 | | -0.260535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025560 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.031033 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021733 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.024518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.198979
|
||
|
||
|
||
Printed all double excitations greater than 0.020181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1868 % / 1.0462 %
|
||
|
||
||T1||/||T2|| : 8.9499
|
||
|
||
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 | 34 | | 0.984235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.025379 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.030037 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.030461 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.025507 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.036624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198763
|
||
|
||
|
||
Printed all double excitations greater than 0.022208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2909 % / 1.0709 %
|
||
|
||
||T1||/||T2|| : 8.5107
|
||
|
||
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 | 17 | | 0.971533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.029346 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.024344 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.028447 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.028177 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.030251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198634
|
||
|
||
|
||
Printed all double excitations greater than 0.023339
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.5849113246 15.9162467838
|
||
2 0.7301604436 19.8686763650
|
||
3 0.9530622005 25.9341417146
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.867536672518781
|
||
@@ 7 2 -107.722287553595876
|
||
@@ 7 3 -107.499385796638236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3454 %
|
||
|
||
Double Excitation Contribution : 4.6546 %
|
||
|
||
||T1||/||T2|| : 4.5259
|
||
|
||
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 | 9 | | 0.949059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.058166 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.057127 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.089682 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.048507 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.056012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.195290
|
||
|
||
Printed all double excitations greater than 0.043149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4918 %
|
||
|
||
Double Excitation Contribution : 4.5082 %
|
||
|
||
||T1||/||T2|| : 4.6024
|
||
|
||
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 | 34 | | 0.969033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.050566 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.058512 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.062229 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.059591 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.050174 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.044084 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | -0.044432 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.061423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195440
|
||
|
||
Printed all double excitations greater than 0.042465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4294 %
|
||
|
||
Double Excitation Contribution : 4.5706 %
|
||
|
||
||T1||/||T2|| : 4.5693
|
||
|
||
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 | 20 | | 0.967580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.048829 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.046177 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.043334 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058199 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.048205 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.057151 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.076973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195376
|
||
|
||
Printed all double excitations greater than 0.042758
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.5322482909 14.4832127387
|
||
2 0.7221059468 19.6495023590
|
||
3 0.9434359957 25.6721993572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.920199706270296
|
||
@@ 7 2 -107.730342050355191
|
||
@@ 7 3 -107.509012001440937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2019 % / 0.8163 %
|
||
|
||
||T1||/||T2|| : 9.8599
|
||
|
||
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 | 9 | | 0.955381 |
|
||
| 7 1 | 2 2 | 10 | | -0.260535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.031033 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021733 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025560 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.024518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.198979
|
||
|
||
|
||
Printed all double excitations greater than 0.020181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1868 % / 1.0462 %
|
||
|
||
||T1||/||T2|| : 8.9499
|
||
|
||
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 | 34 | | 0.984235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.025507 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.030461 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.030037 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.025379 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.036624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198763
|
||
|
||
|
||
Printed all double excitations greater than 0.022208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2909 % / 1.0709 %
|
||
|
||
||T1||/||T2|| : 8.5107
|
||
|
||
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 | 20 | | 0.971533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.028177 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.030251 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.024344 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.029346 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.028447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198634
|
||
|
||
|
||
Printed all double excitations greater than 0.023339
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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 0.7543474436 20.5268381166
|
||
2 0.7595528517 20.6684844758
|
||
3 1.2273246161 33.3972016794
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.698100553529713
|
||
@@ 8 2 -107.692895145452226
|
||
@@ 8 3 -107.225123381055042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4135 %
|
||
|
||
Double Excitation Contribution : 2.5865 %
|
||
|
||
||T1||/||T2|| : 6.1370
|
||
|
||
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 | 15 | | -0.672397 |
|
||
| 7 2 | 1 1 | 7 | | 0.672397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.010619 |
|
||
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006843 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012114 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.008009 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.008902 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014042 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.008902 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.011909 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008106 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010724 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010724 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008106 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.006810 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.010619 |
|
||
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006843 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012114 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014042 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.008902 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.008009 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.008902 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.011909 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.006810 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008294 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007164 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006817 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.018560 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.010160 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007618 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007460 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.016898 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.011314 |
|
||
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007582 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.011373 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.018560 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.010160 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007618 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010415 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.014234 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007750 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.016898 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007582 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.006861 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.017900 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009235 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009266 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009266 |
|
||
| 5 1 2 3 | 11 5 1 1 | 27 22 | 2178 | -0.006864 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.017900 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009235 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006864 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011400 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008294 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007164 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006817 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007618 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.016898 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.016898 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.011314 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007582 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.011373 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.018560 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.010160 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.018560 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.010160 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010415 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.014234 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007618 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007750 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007460 |
|
||
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007582 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009266 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.006861 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009266 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.017900 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009235 |
|
||
| 5 1 3 2 | 2 11 1 1 | 21 25 | 3812 | -0.006864 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.017900 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009235 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006864 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011400 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.010619 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | 0.006508 |
|
||
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.006843 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.029419 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015249 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.008244 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.008902 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.007006 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.014792 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.021384 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.021504 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009216 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.009051 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.008902 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.009118 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012114 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.013062 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.010618 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.020461 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.008174 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.013437 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.011909 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.006965 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.012887 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009831 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007445 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.006965 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.010619 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | -0.006508 |
|
||
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.006843 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.021504 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009216 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.009051 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.008902 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.014792 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.021384 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012114 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.029419 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015249 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.008244 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.008902 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.007006 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.020461 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.013062 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.010618 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.008174 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.013437 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.011909 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.012887 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009831 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007445 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.009118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.197397
|
||
|
||
Printed all double excitations greater than 0.006433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4515 %
|
||
|
||
Double Excitation Contribution : 3.5485 %
|
||
|
||
||T1||/||T2|| : 5.2135
|
||
|
||
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 | 15 | | 0.673418 |
|
||
| 7 2 | 1 1 | 7 | | 0.673418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.057838 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.057838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.196419
|
||
|
||
Printed all double excitations greater than 0.037675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5047 %
|
||
|
||
Double Excitation Contribution : 5.4953 %
|
||
|
||
||T1||/||T2|| : 4.1470
|
||
|
||
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 | 23 | | 0.827031 |
|
||
| 6 3 | 2 1 | 16 | | 0.344981 |
|
||
| 7 2 | 2 1 | 8 | | 0.344978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.051297 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.051297 |
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.048684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.194427
|
||
|
||
Printed all double excitations greater than 0.046884
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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 0.7226808899 19.6651473565
|
||
2 0.7506628783 20.4265759942
|
||
3 1.1636421199 31.6643128064
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.729767107260059
|
||
@@ 8 2 -107.701785118844981
|
||
@@ 8 3 -107.288805877306913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1402 % / 0.5479 %
|
||
|
||
||T1||/||T2|| : 12.0139
|
||
|
||
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 | 15 | | 0.669228 |
|
||
| 6 3 | 2 1 | 16 | | -0.212275 |
|
||
| 7 2 | 1 1 | 7 | | 0.669228 |
|
||
| 7 2 | 2 1 | 8 | | -0.212275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004095 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003881 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005161 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004072 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004952 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003843 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004952 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004072 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003542 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004095 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008087 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005161 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005019 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003881 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003542 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004156 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003533 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003414 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009356 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005098 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004178 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.005584 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004559 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005835 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004697 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005408 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007026 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003919 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008248 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003818 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006987 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006114 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005122 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003512 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008565 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004446 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004748 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003333 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005563 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.006598 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003691 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003375 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005225 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004156 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003533 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003414 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008248 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.005584 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003818 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004559 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005835 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004697 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009356 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005098 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005408 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007026 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004178 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003919 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004748 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006987 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006114 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003512 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005563 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.006598 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003691 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003333 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008565 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004446 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003375 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005122 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005225 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003696 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004005 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005455 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004579 |
|
||
| 8 1 1 1 | 3 1 2 2 | 6 14 | (-) 4682 | -0.003383 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.014369 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006002 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004004 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.005935 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.006877 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006533 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.010265 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.010482 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004523 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004448 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004530 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004320 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006039 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004053 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006375 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004151 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.005093 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.009701 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.003873 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006608 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.005994 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004187 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006436 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004763 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003815 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003696 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004005 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005455 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004579 |
|
||
| 7 2 2 2 | 7 5 1 1 | 13 31 | (-) 5114 | 0.003383 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008087 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010482 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004523 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005019 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004448 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004530 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.005935 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.006877 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006533 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.010265 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006039 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.014369 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006002 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004004 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.009701 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004053 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006375 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004151 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005093 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.003873 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006608 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.005994 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004187 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006436 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004763 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003815 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.004320 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.003318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1718 % / 0.9015 %
|
||
|
||
||T1||/||T2|| : 9.6007
|
||
|
||
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 | 15 | | 0.676950 |
|
||
| 7 2 | 1 1 | 7 | | -0.676950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.029837 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.029837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
|
||
Printed all single excitations greater than 0.198924
|
||
|
||
|
||
Printed all double excitations greater than 0.020720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.6395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5932 % / 42.7673 %
|
||
|
||
||T1||/||T2|| : 1.1429
|
||
|
||
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 | 23 | | -0.730690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.417033 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.134236 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.417034 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.134236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
|
||
Printed all single excitations greater than 0.150518
|
||
|
||
|
||
Printed all double excitations greater than 0.131697
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.4524479971681075
|
||
Iter. 1: Coupled cluster CC3 energy : -108.4617850591338879
|
||
Iter. 2: Coupled cluster CC3 energy : -108.4618994128299363
|
||
Iter. 3: Coupled cluster CC3 energy : -108.4620617140310799
|
||
Iter. 4: Coupled cluster CC3 energy : -108.4620642424029171
|
||
Iter. 5: Coupled cluster CC3 energy : -108.4620631473873260
|
||
Iter. 6: Coupled cluster CC3 energy : -108.4620634462297204
|
||
Iter. 7: Coupled cluster CC3 energy : -108.4620634560839250
|
||
|
||
CC3 energy converged to within 0.10D-07 is -108.462063456084
|
||
Final 2-norm of the CC vector function: 1.94571637D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.1321093206
|
||
|
||
Total RSTAR energy: -108.4524479972
|
||
|
||
Total CC3 energy: -108.4620634561
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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= 0.819842
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7306324942 19.8815215153
|
||
2 0.7543044482 20.5256681506
|
||
3 0.8179009165 22.2562160853
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.731430961908785
|
||
@@ 1 2 -107.707759007906134
|
||
@@ 1 3 -107.644162539556334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9703 %
|
||
|
||
Double Excitation Contribution : 6.0297 %
|
||
|
||
||T1||/||T2|| : 3.9477
|
||
|
||
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 | 14 | | 0.861147 |
|
||
| 1 1 | 2 2 | 15 | | 0.252582 |
|
||
| 5 5 | 1 1 | 41 | | 0.361732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.060465 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.071446 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057109 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.071446 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057109 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.052424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.193877
|
||
|
||
Printed all double excitations greater than 0.049111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1092 %
|
||
|
||
Double Excitation Contribution : 4.8908 %
|
||
|
||
||T1||/||T2|| : 4.4098
|
||
|
||
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 | 14 | | -0.418940 |
|
||
| 1 1 | 2 2 | 15 | | 0.276234 |
|
||
| 5 5 | 1 1 | 41 | | 0.796995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.084087 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.054024 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.056623 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.056155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
Printed all single excitations greater than 0.195048
|
||
|
||
Printed all double excitations greater than 0.044230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4200 %
|
||
|
||
Double Excitation Contribution : 6.5800 %
|
||
|
||
||T1||/||T2|| : 3.7680
|
||
|
||
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 | 15 | | 0.869997 |
|
||
| 5 5 | 1 1 | 41 | | -0.380256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.078511 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.052688 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.052688 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.074219 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.056995 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.074219 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.056995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.193308
|
||
|
||
Printed all double excitations greater than 0.051303
|
||
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= 0.817901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.730630 19.881453
|
||
2 0.754303 20.525637
|
||
3 0.817899 22.256170
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.644164229948942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9703 %
|
||
|
||
Double Excitation Contribution : 6.0297 %
|
||
|
||
||T1||/||T2|| : 3.9477
|
||
|
||
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 | 14 | | 0.861152 |
|
||
| 1 1 | 2 2 | 15 | | 0.252577 |
|
||
| 5 5 | 1 1 | 41 | | 0.361725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.060465 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.071446 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057109 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.071446 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057109 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.052424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.193877
|
||
|
||
Printed all double excitations greater than 0.049111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1092 %
|
||
|
||
Double Excitation Contribution : 4.8908 %
|
||
|
||
||T1||/||T2|| : 4.4098
|
||
|
||
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 | 14 | | -0.418946 |
|
||
| 1 1 | 2 2 | 15 | | 0.276228 |
|
||
| 5 5 | 1 1 | 41 | | 0.796994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.084088 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.054024 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.056623 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.056155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
Printed all single excitations greater than 0.195048
|
||
|
||
Printed all double excitations greater than 0.044230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4200 %
|
||
|
||
Double Excitation Contribution : 6.5800 %
|
||
|
||
||T1||/||T2|| : 3.7680
|
||
|
||
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 | 15 | | 0.870000 |
|
||
| 5 5 | 1 1 | 41 | | -0.380248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.078511 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.052687 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.052687 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.074219 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.056996 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.074219 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.056996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.193308
|
||
|
||
Printed all double excitations greater than 0.051303
|
||
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= 0.754303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.730645 19.881863
|
||
2 0.754303 20.525635
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.707760238249293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9971 %
|
||
|
||
Double Excitation Contribution : 6.0029 %
|
||
|
||
||T1||/||T2|| : 3.9571
|
||
|
||
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 | 14 | | 0.861312 |
|
||
| 1 1 | 2 2 | 15 | | 0.252552 |
|
||
| 5 5 | 1 1 | 41 | | 0.361731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.060209 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.071231 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057033 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.071231 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057033 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.052258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.193904
|
||
|
||
Printed all double excitations greater than 0.049002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1258 %
|
||
|
||
Double Excitation Contribution : 4.8742 %
|
||
|
||
||T1||/||T2|| : 4.4177
|
||
|
||
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 | 14 | | -0.419347 |
|
||
| 1 1 | 2 2 | 15 | | 0.276128 |
|
||
| 5 5 | 1 1 | 41 | | 0.796954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.083873 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.053905 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.056478 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.056059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
Printed all single excitations greater than 0.195065
|
||
|
||
Printed all double excitations greater than 0.044155
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.730645
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.730650 19.882003
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.731413273373548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0073 %
|
||
|
||
Double Excitation Contribution : 5.9927 %
|
||
|
||
||T1||/||T2|| : 3.9607
|
||
|
||
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 | 14 | | 0.861364 |
|
||
| 1 1 | 2 2 | 15 | | 0.252578 |
|
||
| 5 5 | 1 1 | 41 | | 0.361729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.060116 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.071146 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057003 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.071146 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057003 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.052204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.193915
|
||
|
||
Printed all double excitations greater than 0.048960
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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= 0.811422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6510627021 17.7163173312
|
||
2 0.7167743120 19.5044211965
|
||
3 0.8096609378 22.0319948588
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.811000754000872
|
||
@@ 1 2 -107.745289144054809
|
||
@@ 1 3 -107.652402518265745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2840 % / 0.6787 %
|
||
|
||
||T1||/||T2|| : 10.1423
|
||
|
||
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 | 14 | | 0.783039 |
|
||
| 1 1 | 2 2 | 15 | | -0.205439 |
|
||
| 5 5 | 1 1 | 41 | | -0.548528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.021044 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.021044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2924 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3643 % / 1.3432 %
|
||
|
||
||T1||/||T2|| : 7.5870
|
||
|
||
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 | 14 | | 0.556864 |
|
||
| 1 1 | 2 2 | 15 | | 0.502093 |
|
||
| 5 5 | 1 1 | 41 | | 0.640652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.026191 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.036070 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028295 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198285
|
||
|
||
|
||
Printed all double excitations greater than 0.026135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5060 % / 1.7655 %
|
||
|
||
||T1||/||T2|| : 6.5593
|
||
|
||
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 | 15 | | 0.827946 |
|
||
| 5 5 | 1 1 | 41 | | -0.506742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.043515 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.032041 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.032041 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.036074 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.036074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.197715
|
||
|
||
|
||
Printed all double excitations greater than 0.030143
|
||
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= 0.809661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651061 17.716271
|
||
2 0.716770 19.504313
|
||
3 0.809656 22.031848
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.652407908026632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2840 % / 0.6787 %
|
||
|
||
||T1||/||T2|| : 10.1422
|
||
|
||
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 | 14 | | 0.783046 |
|
||
| 1 1 | 2 2 | 15 | | -0.205434 |
|
||
| 5 5 | 1 1 | 41 | | -0.548520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.021045 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.021045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2924 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3643 % / 1.3433 %
|
||
|
||
||T1||/||T2|| : 7.5870
|
||
|
||
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 | 14 | | 0.556858 |
|
||
| 1 1 | 2 2 | 15 | | 0.502086 |
|
||
| 5 5 | 1 1 | 41 | | 0.640663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.026191 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.036070 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028295 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198285
|
||
|
||
|
||
Printed all double excitations greater than 0.026135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5060 % / 1.7655 %
|
||
|
||
||T1||/||T2|| : 6.5593
|
||
|
||
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 | 15 | | 0.827953 |
|
||
| 5 5 | 1 1 | 41 | | -0.506733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.043516 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.032041 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.032041 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.036074 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.036074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.197716
|
||
|
||
|
||
Printed all double excitations greater than 0.030143
|
||
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= 0.716770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651061 17.716272
|
||
2 0.716759 19.504011
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.745304206708781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2823 % / 0.6760 %
|
||
|
||
||T1||/||T2|| : 10.1662
|
||
|
||
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 | 14 | | 0.783036 |
|
||
| 1 1 | 2 2 | 15 | | -0.205467 |
|
||
| 5 5 | 1 1 | 41 | | -0.548572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.020977 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.020977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.199039
|
||
|
||
|
||
Printed all double excitations greater than 0.019578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3619 % / 1.3351 %
|
||
|
||
||T1||/||T2|| : 7.6109
|
||
|
||
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 | 14 | | 0.557136 |
|
||
| 1 1 | 2 2 | 15 | | 0.502010 |
|
||
| 5 5 | 1 1 | 41 | | 0.640564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.026086 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.035877 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028181 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198296
|
||
|
||
|
||
Printed all double excitations greater than 0.026054
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.651061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651060 17.716231
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.811003923004805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0442 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2813 % / 0.6745 %
|
||
|
||
||T1||/||T2|| : 10.1796
|
||
|
||
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 | 14 | | 0.783082 |
|
||
| 1 1 | 2 2 | 15 | | -0.205448 |
|
||
| 5 5 | 1 1 | 41 | | -0.548546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.020942 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.020942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.199042
|
||
|
||
|
||
Printed all double excitations greater than 0.019553
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.902175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6233263930 16.9615739672
|
||
2 0.7297665462 19.8579578717
|
||
3 0.8983004429 24.4439984882
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.838737063119353
|
||
@@ 2 2 -107.732296909902601
|
||
@@ 2 3 -107.563763013168114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9521 %
|
||
|
||
Double Excitation Contribution : 6.0479 %
|
||
|
||
||T1||/||T2|| : 3.9414
|
||
|
||
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 | 31 | | 0.952556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052405 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.111703 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.065669 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.074752 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.057376 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.193858
|
||
|
||
Printed all double excitations greater than 0.049185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2356 %
|
||
|
||
Double Excitation Contribution : 5.7644 %
|
||
|
||
||T1||/||T2|| : 4.0432
|
||
|
||
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 | 8 | | 0.965350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.096896 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.051077 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.067183 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.055545 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.069520 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.056027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.194150
|
||
|
||
Printed all double excitations greater than 0.048018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0144 %
|
||
|
||
Double Excitation Contribution : 4.9856 %
|
||
|
||
||T1||/||T2|| : 4.3655
|
||
|
||
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 | 15 | | 0.968700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.052485 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.076473 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057620 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.052313 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053823 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.051414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194951
|
||
|
||
Printed all double excitations greater than 0.044657
|
||
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= 0.898300
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.623326 16.961571
|
||
2 0.729764 19.857899
|
||
3 0.898301 24.444018
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.563762291536307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9521 %
|
||
|
||
Double Excitation Contribution : 6.0479 %
|
||
|
||
||T1||/||T2|| : 3.9414
|
||
|
||
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 | 31 | | 0.952556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052404 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.111703 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.065669 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.074752 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.057376 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.193858
|
||
|
||
Printed all double excitations greater than 0.049185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2356 %
|
||
|
||
Double Excitation Contribution : 5.7644 %
|
||
|
||
||T1||/||T2|| : 4.0432
|
||
|
||
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 | 8 | | 0.965350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.096896 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.051077 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.067183 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.055545 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.069520 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.056027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.194150
|
||
|
||
Printed all double excitations greater than 0.048018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0144 %
|
||
|
||
Double Excitation Contribution : 4.9856 %
|
||
|
||
||T1||/||T2|| : 4.3655
|
||
|
||
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 | 15 | | 0.968699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.052485 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.076473 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057620 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.052312 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053823 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.051414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194951
|
||
|
||
Printed all double excitations greater than 0.044657
|
||
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= 0.729764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.623379 16.962998
|
||
2 0.729773 19.858134
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.732290455652446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0085 %
|
||
|
||
Double Excitation Contribution : 5.9915 %
|
||
|
||
||T1||/||T2|| : 3.9611
|
||
|
||
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 | 31 | | 0.952874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.051929 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.110942 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.065466 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.074173 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.057174 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.193916
|
||
|
||
Printed all double excitations greater than 0.048955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2995 %
|
||
|
||
Double Excitation Contribution : 5.7005 %
|
||
|
||
||T1||/||T2|| : 4.0672
|
||
|
||
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 | 8 | | 0.965686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.096029 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.050677 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.066727 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.055368 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.069011 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.194216
|
||
|
||
Printed all double excitations greater than 0.047752
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.623379
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.623412 16.963895
|
||
|
||
Converged root to diff. -0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.838651756964353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0405 %
|
||
|
||
Double Excitation Contribution : 5.9595 %
|
||
|
||
||T1||/||T2|| : 3.9724
|
||
|
||
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 | 31 | | 0.953055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.051665 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.110504 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.065342 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.073852 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.057058 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.059882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.193949
|
||
|
||
Printed all double excitations greater than 0.048824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.887854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5321980209 14.4818448236
|
||
2 0.7128019493 19.3963277077
|
||
3 0.8846850155 24.0735038615
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.929865435143881
|
||
@@ 2 2 -107.749261506793587
|
||
@@ 2 3 -107.577378440586827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2024 % / 0.9734 %
|
||
|
||
||T1||/||T2|| : 9.1677
|
||
|
||
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 | 31 | | 0.955155 |
|
||
| 6 5 | 2 1 | 32 | | -0.258482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023979 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.035888 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028143 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.030226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198821
|
||
|
||
|
||
Printed all double excitations greater than 0.021687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3392 % / 1.2713 %
|
||
|
||
||T1||/||T2|| : 7.8162
|
||
|
||
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 | 8 | | 0.977714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028707 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.025873 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.028544 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.034813 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.027294 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034533 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198383
|
||
|
||
|
||
Printed all double excitations greater than 0.025381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3761 % / 1.1980 %
|
||
|
||
||T1||/||T2|| : 7.9075
|
||
|
||
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 | 15 | | 0.973348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.029335 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.029289 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | 0.026407 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198420
|
||
|
||
|
||
Printed all double excitations greater than 0.025093
|
||
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= 0.884685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532195 14.481768
|
||
2 0.712796 19.396161
|
||
3 0.884681 24.073400
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.577382243612035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2024 % / 0.9734 %
|
||
|
||
||T1||/||T2|| : 9.1677
|
||
|
||
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 | 31 | | 0.955155 |
|
||
| 6 5 | 2 1 | 32 | | -0.258482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023979 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.035888 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028143 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.030226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198821
|
||
|
||
|
||
Printed all double excitations greater than 0.021687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3392 % / 1.2713 %
|
||
|
||
||T1||/||T2|| : 7.8162
|
||
|
||
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 | 8 | | 0.977714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028707 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.025873 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.028544 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.034813 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.027294 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034533 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198383
|
||
|
||
|
||
Printed all double excitations greater than 0.025381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3761 % / 1.1980 %
|
||
|
||
||T1||/||T2|| : 7.9075
|
||
|
||
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 | 15 | | 0.973348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.029335 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.029289 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | 0.026407 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198420
|
||
|
||
|
||
Printed all double excitations greater than 0.025093
|
||
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= 0.712796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532231 14.482752
|
||
2 0.712785 19.395877
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.749278079274859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2010 % / 0.9656 %
|
||
|
||
||T1||/||T2|| : 9.2042
|
||
|
||
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 | 31 | | 0.955238 |
|
||
| 6 5 | 2 1 | 32 | | -0.258317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023910 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.035655 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028057 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.030009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3352 % / 1.2581 %
|
||
|
||
||T1||/||T2|| : 7.8590
|
||
|
||
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 | 8 | | 0.977802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028444 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.025677 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.028359 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.034584 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.027210 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034295 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198400
|
||
|
||
|
||
Printed all double excitations greater than 0.025245
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.532231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532276 14.483972
|
||
|
||
Converged root to diff. -0.000045 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.929787277374643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1997 % / 0.9580 %
|
||
|
||
||T1||/||T2|| : 9.2400
|
||
|
||
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 | 31 | | 0.955318 |
|
||
| 6 5 | 2 1 | 32 | | -0.258168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023849 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.035415 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.027963 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.029799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198839
|
||
|
||
|
||
Printed all double excitations greater than 0.021519
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.902175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6233263930 16.9615739672
|
||
2 0.7297665462 19.8579578717
|
||
3 0.8983004429 24.4439984882
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.838737063119353
|
||
@@ 3 2 -107.732296909902601
|
||
@@ 3 3 -107.563763013168114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9521 %
|
||
|
||
Double Excitation Contribution : 6.0479 %
|
||
|
||
||T1||/||T2|| : 3.9414
|
||
|
||
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 | 31 | | 0.952556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052405 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.074752 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.057376 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.111703 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.065669 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.193858
|
||
|
||
Printed all double excitations greater than 0.049185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2356 %
|
||
|
||
Double Excitation Contribution : 5.7644 %
|
||
|
||
||T1||/||T2|| : 4.0432
|
||
|
||
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 | 8 | | 0.965350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.096896 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.051077 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.069520 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.056027 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.067183 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.194150
|
||
|
||
Printed all double excitations greater than 0.048018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0144 %
|
||
|
||
Double Excitation Contribution : 4.9856 %
|
||
|
||
||T1||/||T2|| : 4.3655
|
||
|
||
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 | 18 | | 0.968700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.076473 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.052313 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.052485 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057620 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053823 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.051414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194951
|
||
|
||
Printed all double excitations greater than 0.044657
|
||
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= 0.898300
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.623326 16.961571
|
||
2 0.729764 19.857899
|
||
3 0.898301 24.444018
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.563762291536307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9521 %
|
||
|
||
Double Excitation Contribution : 6.0479 %
|
||
|
||
||T1||/||T2|| : 3.9414
|
||
|
||
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 | 31 | | 0.952556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052404 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.074752 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.057376 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.111703 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.065669 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.193858
|
||
|
||
Printed all double excitations greater than 0.049185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2356 %
|
||
|
||
Double Excitation Contribution : 5.7644 %
|
||
|
||
||T1||/||T2|| : 4.0432
|
||
|
||
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 | 8 | | 0.965350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.096896 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.051077 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.069520 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.056027 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.067183 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.194150
|
||
|
||
Printed all double excitations greater than 0.048018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0144 %
|
||
|
||
Double Excitation Contribution : 4.9856 %
|
||
|
||
||T1||/||T2|| : 4.3655
|
||
|
||
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 | 18 | | 0.968699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.076473 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.052312 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.052485 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057620 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053823 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.051414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194951
|
||
|
||
Printed all double excitations greater than 0.044657
|
||
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= 0.729764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.623379 16.962998
|
||
2 0.729773 19.858134
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.732290455652446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0085 %
|
||
|
||
Double Excitation Contribution : 5.9915 %
|
||
|
||
||T1||/||T2|| : 3.9611
|
||
|
||
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 | 31 | | 0.952874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.051929 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.074173 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.057174 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.110942 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.065466 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.193916
|
||
|
||
Printed all double excitations greater than 0.048955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2995 %
|
||
|
||
Double Excitation Contribution : 5.7005 %
|
||
|
||
||T1||/||T2|| : 4.0672
|
||
|
||
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 | 8 | | 0.965686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.096029 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.050677 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.069011 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055835 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.066727 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.194216
|
||
|
||
Printed all double excitations greater than 0.047752
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.623379
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.623412 16.963895
|
||
|
||
Converged root to diff. -0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.838651756964353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0405 %
|
||
|
||
Double Excitation Contribution : 5.9595 %
|
||
|
||
||T1||/||T2|| : 3.9724
|
||
|
||
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 | 31 | | 0.953055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.051665 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.073852 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.057058 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.110504 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.065342 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.059882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.193949
|
||
|
||
Printed all double excitations greater than 0.048824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.887854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5321980209 14.4818448236
|
||
2 0.7128019493 19.3963277077
|
||
3 0.8846850155 24.0735038615
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.929865435143881
|
||
@@ 3 2 -107.749261506793587
|
||
@@ 3 3 -107.577378440586827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2024 % / 0.9734 %
|
||
|
||
||T1||/||T2|| : 9.1677
|
||
|
||
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 | 31 | | 0.955155 |
|
||
| 7 5 | 2 1 | 32 | | -0.258482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.035888 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028143 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023979 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.030226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198821
|
||
|
||
|
||
Printed all double excitations greater than 0.021687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3392 % / 1.2713 %
|
||
|
||
||T1||/||T2|| : 7.8162
|
||
|
||
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 | 8 | | 0.977714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028707 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.025873 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.028544 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.034533 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027681 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034813 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198383
|
||
|
||
|
||
Printed all double excitations greater than 0.025381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3761 % / 1.1980 %
|
||
|
||
||T1||/||T2|| : 7.9075
|
||
|
||
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 | 18 | | 0.973348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.029335 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | 0.026407 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.029289 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198420
|
||
|
||
|
||
Printed all double excitations greater than 0.025093
|
||
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= 0.884685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532195 14.481768
|
||
2 0.712796 19.396161
|
||
3 0.884681 24.073400
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.577382243612035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2024 % / 0.9734 %
|
||
|
||
||T1||/||T2|| : 9.1677
|
||
|
||
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 | 31 | | 0.955155 |
|
||
| 7 5 | 2 1 | 32 | | -0.258482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.035888 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028143 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023979 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.030226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198821
|
||
|
||
|
||
Printed all double excitations greater than 0.021687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3392 % / 1.2713 %
|
||
|
||
||T1||/||T2|| : 7.8162
|
||
|
||
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 | 8 | | 0.977714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028707 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.025873 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.028544 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.034533 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027681 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034813 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198383
|
||
|
||
|
||
Printed all double excitations greater than 0.025381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3761 % / 1.1980 %
|
||
|
||
||T1||/||T2|| : 7.9075
|
||
|
||
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 | 18 | | 0.973348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.029335 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | 0.026407 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.029289 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198420
|
||
|
||
|
||
Printed all double excitations greater than 0.025093
|
||
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= 0.712796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532231 14.482752
|
||
2 0.712785 19.395877
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.749278079274859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2010 % / 0.9656 %
|
||
|
||
||T1||/||T2|| : 9.2042
|
||
|
||
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 | 31 | | 0.955238 |
|
||
| 7 5 | 2 1 | 32 | | -0.258317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.035655 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028057 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023910 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.030009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3352 % / 1.2581 %
|
||
|
||
||T1||/||T2|| : 7.8590
|
||
|
||
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 | 8 | | 0.977802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028444 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.025677 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.028359 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.034295 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027592 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034584 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198400
|
||
|
||
|
||
Printed all double excitations greater than 0.025245
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.532231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532276 14.483972
|
||
|
||
Converged root to diff. -0.000045 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.929787277374643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1997 % / 0.9580 %
|
||
|
||
||T1||/||T2|| : 9.2400
|
||
|
||
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 | 31 | | 0.955318 |
|
||
| 7 5 | 2 1 | 32 | | -0.258168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.035415 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.027963 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023849 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.029799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198839
|
||
|
||
|
||
Printed all double excitations greater than 0.021519
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.170893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9157900186 24.9199140506
|
||
2 0.9188900452 25.0042700678
|
||
3 1.0833831013 29.4803538158
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.546273437527447
|
||
@@ 4 2 -107.543173410843266
|
||
@@ 4 3 -107.378680354794071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3315 %
|
||
|
||
Double Excitation Contribution : 4.6685 %
|
||
|
||
||T1||/||T2|| : 4.5189
|
||
|
||
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 | 14 | | 0.689192 |
|
||
| 3 2 | 1 1 | 7 | | 0.689192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.050050 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047685 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047685 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.050050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.195276
|
||
|
||
Printed all double excitations greater than 0.043214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2427 %
|
||
|
||
Double Excitation Contribution : 4.7573 %
|
||
|
||
||T1||/||T2|| : 4.4744
|
||
|
||
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 | 14 | | 0.688884 |
|
||
| 3 2 | 1 1 | 7 | | -0.688884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.044095 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.044095 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.044095 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.044095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.195185
|
||
|
||
Printed all double excitations greater than 0.043622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8353 %
|
||
|
||
Double Excitation Contribution : 96.1647 %
|
||
|
||
||T1||/||T2|| : 0.1997
|
||
|
||
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 | 4 | | -0.186540 |
|
||
| 8 5 | 1 1 | 21 | | 0.057231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.607510 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.658141 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.202457 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.202457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.039168
|
||
|
||
Printed all double excitations greater than 0.196127
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.083383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.915869 24.922055
|
||
2 0.918968 25.006391
|
||
3 1.085537 29.538971
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.085537
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.915868 24.922034
|
||
2 0.918967 25.006371
|
||
3 1.085486 29.537569
|
||
|
||
Converged root to diff. 0.000052 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.376577751417699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3606 %
|
||
|
||
Double Excitation Contribution : 4.6394 %
|
||
|
||
||T1||/||T2|| : 4.5337
|
||
|
||
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 | 14 | | 0.689297 |
|
||
| 3 2 | 1 1 | 7 | | 0.689297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049878 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047515 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047515 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.195305
|
||
|
||
Printed all double excitations greater than 0.043079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2741 %
|
||
|
||
Double Excitation Contribution : 4.7259 %
|
||
|
||
||T1||/||T2|| : 4.4900
|
||
|
||
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 | 14 | | 0.688997 |
|
||
| 3 2 | 1 1 | 7 | | -0.688997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.043927 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.043927 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.043927 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195217
|
||
|
||
Printed all double excitations greater than 0.043478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9480 %
|
||
|
||
Double Excitation Contribution : 96.0520 %
|
||
|
||
||T1||/||T2|| : 0.2027
|
||
|
||
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 | 4 | | -0.189466 |
|
||
| 8 5 | 1 1 | 21 | | 0.057434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.607592 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.656697 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.202743 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.202743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.039739
|
||
|
||
Printed all double excitations greater than 0.196012
|
||
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= 0.918967
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.916013 24.925982
|
||
2 0.919110 25.010245
|
||
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= 0.919110
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.916013 24.925980
|
||
2 0.919110 25.010244
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.542953871222011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4103 %
|
||
|
||
Double Excitation Contribution : 4.5897 %
|
||
|
||
||T1||/||T2|| : 4.5594
|
||
|
||
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 | 14 | | 0.689476 |
|
||
| 3 2 | 1 1 | 7 | | 0.689476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049583 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047220 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047220 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195356
|
||
|
||
Printed all double excitations greater than 0.042847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3276 %
|
||
|
||
Double Excitation Contribution : 4.6724 %
|
||
|
||
||T1||/||T2|| : 4.5169
|
||
|
||
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 | 14 | | 0.689190 |
|
||
| 3 2 | 1 1 | 7 | | -0.689190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.043639 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.043639 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.043639 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195272
|
||
|
||
Printed all double excitations greater than 0.043231
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.916013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.916014 24.926011
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.546049389464585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4103 %
|
||
|
||
Double Excitation Contribution : 4.5897 %
|
||
|
||
||T1||/||T2|| : 4.5594
|
||
|
||
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 | 14 | | 0.689476 |
|
||
| 3 2 | 1 1 | 7 | | 0.689476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049583 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047220 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047220 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195356
|
||
|
||
Printed all double excitations greater than 0.042847
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.161303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9022908577 24.5525831990
|
||
2 0.9205010808 25.0481085762
|
||
3 1.0648761170 28.9767531555
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.559772598346839
|
||
@@ 4 2 -107.541562375250891
|
||
@@ 4 3 -107.397187339091573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6396 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2791 % / 1.0813 %
|
||
|
||
||T1||/||T2|| : 8.5152
|
||
|
||
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 | 14 | | 0.700277 |
|
||
| 3 2 | 1 1 | 7 | | 0.700277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005250 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005250 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007531 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006560 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005433 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005281 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009305 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005800 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006687 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005840 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010205 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009072 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017427 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011216 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005281 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009305 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006687 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005800 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006560 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005433 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007531 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.007624 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008947 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.007624 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.012361 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.016566 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006194 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006466 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005840 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010205 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017427 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009072 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011216 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012361 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016566 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.006466 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006194 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004913 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005189 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005762 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006525 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020538 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005339 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006316 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006006 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006268 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018631 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.011759 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021446 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012868 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014434 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005948 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005195 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006591 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008354 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008228 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007051 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.014571 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.020426 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.007333 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.010421 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007348 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005218 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011759 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021446 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012868 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014434 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005948 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005195 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006006 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006268 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004913 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006591 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008354 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014571 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020426 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007333 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010421 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007348 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005218 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005339 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006316 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005189 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005762 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006525 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018631 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007051 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020538 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008228 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.005307 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005290 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004702 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004748 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018147 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012103 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005307 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005290 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004702 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004748 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018147 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012103 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006919 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006919 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006097 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.005230 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005599 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005515 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004918 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.007941 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006512 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005599 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006097 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007941 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006512 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005515 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004918 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.005230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
|
||
Printed all double excitations greater than 0.004665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2914 % / 1.2040 %
|
||
|
||
||T1||/||T2|| : 8.1161
|
||
|
||
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 | 14 | | 0.700602 |
|
||
| 3 2 | 1 1 | 7 | | -0.700602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008631 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | 0.005532 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005603 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005603 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007754 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006901 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005684 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007754 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.006590 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.011158 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.009475 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.019053 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.012018 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007754 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006901 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005684 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007754 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.007252 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005533 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.013506 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.017637 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006637 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006606 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006590 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011158 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.019053 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009475 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.012018 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013506 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017637 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.006606 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.006637 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005747 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.006038 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005253 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005294 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005747 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006630 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.023536 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.005276 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.006241 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005747 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.006038 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.006117 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | -0.006428 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.020375 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.011542 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.021637 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012670 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014419 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.006038 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | -0.005288 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.006520 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.008285 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.009417 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.006861 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.014414 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.020511 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007230 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.010397 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.007454 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005306 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011542 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021637 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012670 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014419 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.006038 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005288 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006117 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006428 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005253 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006520 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008285 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014414 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020511 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007230 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010397 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007454 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005306 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005276 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006241 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005294 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005747 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006630 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.020375 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006861 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.023536 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.009417 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.005306 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.005306 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.005428 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.005551 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018531 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012575 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005428 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005551 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.018531 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.012575 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.007191 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.007191 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.007084 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.004931 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.005289 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005187 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.008665 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.008419 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005289 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007084 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.008665 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008419 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005187 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.004931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198499
|
||
|
||
|
||
Printed all double excitations greater than 0.004892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9900 % / 99.0020 %
|
||
|
||
||T1||/||T2|| : 0.0090
|
||
|
||
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 | 14 | | 0.006157 |
|
||
| 3 2 | 1 1 | 7 | | -0.006157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.616802 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.664046 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | 0.208114 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | 0.208114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.001795
|
||
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.064876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.902357 24.554388
|
||
2 0.920585 25.050395
|
||
3 1.067339 29.043773
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.067339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.902359 24.554450
|
||
2 0.920587 25.050457
|
||
3 1.067278 29.042115
|
||
|
||
Converged root to diff. 0.000061 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.394785346354610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6497 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2769 % / 1.0734 %
|
||
|
||
||T1||/||T2|| : 8.5474
|
||
|
||
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 | 14 | | 0.700312 |
|
||
| 3 2 | 1 1 | 7 | | 0.700312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005249 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005249 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007521 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006516 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005404 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005274 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009292 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005800 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006675 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005821 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010186 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009063 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017304 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011173 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005274 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009292 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006675 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005800 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006516 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005404 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007521 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.007603 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008919 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.007603 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.012272 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.016477 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006176 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006425 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005821 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010186 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017304 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009063 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011173 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012272 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016477 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.006425 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006176 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004909 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005166 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005754 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006520 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020435 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005338 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006317 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006003 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006266 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018539 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.011688 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021336 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012786 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014357 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005936 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005185 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006590 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008352 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008227 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007048 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.014481 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.020330 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.007302 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.010392 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007339 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005209 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011688 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021336 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012786 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014357 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005936 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005185 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006003 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006266 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004909 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006590 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008352 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014481 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020330 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007302 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010392 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007339 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005209 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005338 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006317 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005166 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005754 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006520 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018539 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007048 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020435 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008227 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.005288 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005281 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004699 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004743 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018031 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012059 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005288 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005281 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004699 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004743 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018031 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012059 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006918 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006918 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006077 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.005217 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005571 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005490 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004900 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.007919 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006504 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005571 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006077 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007919 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006504 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005490 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004900 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.005217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198645
|
||
|
||
|
||
Printed all double excitations greater than 0.004648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2890 % / 1.1949 %
|
||
|
||
||T1||/||T2|| : 8.1480
|
||
|
||
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 | 14 | | 0.700643 |
|
||
| 3 2 | 1 1 | 7 | | -0.700643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008629 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | 0.005507 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005603 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005603 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007744 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006850 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005655 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007744 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.006573 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.011139 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.009464 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.018923 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.011971 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007744 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006850 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005655 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007744 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.007215 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005523 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.013412 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.017537 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006618 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006561 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006573 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011139 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.018923 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009464 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011971 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013412 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017537 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.006561 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.006618 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005738 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.006024 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005250 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005272 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005738 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006625 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.023431 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.005274 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.006242 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005738 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.006024 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.006113 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | -0.006425 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.020280 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.011465 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.021518 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012582 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014334 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.006024 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | -0.005277 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.006518 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.008281 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.009412 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.006858 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.014315 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.020405 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007199 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.010368 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.007444 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005296 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011465 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021518 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012582 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014334 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.006024 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005277 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006113 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006425 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005250 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006518 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008281 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014315 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020405 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007199 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010368 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007444 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005296 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005274 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006242 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005272 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005738 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006625 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.020280 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006858 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.023431 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.009412 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.005296 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.005296 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.005412 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.005539 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018396 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012517 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005412 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005539 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.018396 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.012517 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.007189 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.007189 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.007065 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.004919 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.005265 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005167 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.008643 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.008409 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005265 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007065 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.008643 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008409 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005167 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.004919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198511
|
||
|
||
|
||
Printed all double excitations greater than 0.004873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9955 % / 98.9969 %
|
||
|
||
||T1||/||T2|| : 0.0087
|
||
|
||
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 | 14 | | 0.005980 |
|
||
| 3 2 | 1 1 | 7 | | -0.005980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.617381 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.662764 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | 0.208477 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | 0.208477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
|
||
Printed all single excitations greater than 0.001749
|
||
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
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= 0.920587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.902461 24.557208
|
||
2 0.920712 25.053851
|
||
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= 0.920712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.902461 24.557210
|
||
2 0.920712 25.053854
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.541351241110036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6639 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2738 % / 1.0623 %
|
||
|
||
||T1||/||T2|| : 8.5935
|
||
|
||
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 | 14 | | 0.700361 |
|
||
| 3 2 | 1 1 | 7 | | 0.700361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005241 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005241 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007504 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006454 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005366 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005263 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009273 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005799 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006663 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005798 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010165 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009051 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017124 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011101 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005263 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009273 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006663 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005799 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006454 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005366 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007504 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.007581 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008892 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.007581 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.012143 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.016341 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006141 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006366 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005798 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010165 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017124 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009051 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011101 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012143 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016341 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.006366 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006141 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004905 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005143 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005744 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006512 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020313 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005334 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006315 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005996 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006260 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018428 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.011590 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021181 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012673 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014251 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005918 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005173 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006585 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008344 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008217 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007042 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.014353 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.020191 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.007267 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.010360 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007324 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005198 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011590 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021181 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012673 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014251 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005918 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005173 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005996 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006260 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004905 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006585 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008344 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014353 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020191 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007267 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010360 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007324 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005198 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005334 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006315 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005143 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005744 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006512 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018428 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007042 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020313 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008217 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.005258 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005268 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004700 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004739 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.017843 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011979 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005258 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005268 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004700 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004739 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017843 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011979 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006909 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006909 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006054 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.005205 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005528 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005441 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004875 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.007891 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006493 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005528 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006054 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007891 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006493 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005441 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004875 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.005205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.004624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2857 % / 1.1820 %
|
||
|
||
||T1||/||T2|| : 8.1936
|
||
|
||
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 | 14 | | 0.700701 |
|
||
| 3 2 | 1 1 | 7 | | -0.700701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008611 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | 0.005478 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005593 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005593 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007728 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006782 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005616 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007728 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.006547 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.011116 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.009453 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.018718 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.011893 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007728 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006782 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005616 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007728 |
|
||
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.007167 |
|
||
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005512 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.013275 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.017378 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006579 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006498 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006547 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011116 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.018718 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009453 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011893 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013275 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017378 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.006498 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.006579 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005727 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.006004 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005248 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005248 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005727 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006618 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.023300 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.005271 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.006240 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005727 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.006004 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.006106 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | -0.006420 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.020164 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.011362 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.021361 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012463 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014223 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.006004 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | -0.005265 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.006513 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.008273 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.009400 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.006852 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.014181 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.020263 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007163 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.010336 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.007429 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005285 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011362 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021361 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012463 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014223 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.006004 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005265 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006106 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006420 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005248 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006513 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008273 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014181 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020263 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007163 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010336 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007429 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005285 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005271 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006240 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005248 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005727 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006618 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.020164 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006852 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.023300 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.009400 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.005285 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.005285 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.005377 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.005519 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018182 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012423 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005377 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005519 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.018182 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.012423 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.007177 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.007177 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.007040 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.004907 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.005225 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005139 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.008612 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.008394 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005225 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007040 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.008612 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008394 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005139 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.004907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198527
|
||
|
||
|
||
Printed all double excitations greater than 0.004846
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.902461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.902473 24.557528
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.559590883654380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2735 % / 1.0612 %
|
||
|
||
||T1||/||T2|| : 8.5980
|
||
|
||
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 | 14 | | 0.700366 |
|
||
| 3 2 | 1 1 | 7 | | 0.700366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005242 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005242 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007501 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006448 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005362 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005260 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009270 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005798 |
|
||
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006660 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005794 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010162 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009050 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017111 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011097 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005260 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009270 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006660 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005798 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006448 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005362 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007501 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.007576 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008886 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.007576 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.012133 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.016329 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006139 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006361 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005794 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010162 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017111 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009050 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011097 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012133 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016329 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.006361 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006139 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004905 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005136 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005743 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006510 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020298 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005333 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006314 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005995 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006260 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018414 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.011581 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021168 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012663 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014242 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005916 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005171 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006584 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008344 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008213 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007041 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.014342 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.020180 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.007262 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.010355 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007323 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005196 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011581 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021168 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012663 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014242 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005916 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005171 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005995 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006260 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004905 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006584 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008344 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014342 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020180 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007262 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010355 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007323 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005196 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005333 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006314 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005136 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005743 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006510 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018414 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007041 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020298 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008213 |
|
||
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.005255 |
|
||
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005266 |
|
||
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004699 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004739 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.017827 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011972 |
|
||
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005255 |
|
||
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005266 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004699 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004739 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017827 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011972 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006910 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006910 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006051 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.005203 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005523 |
|
||
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005437 |
|
||
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004872 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.007887 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006492 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005523 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006051 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007887 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006492 |
|
||
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005437 |
|
||
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004872 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.005203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198661
|
||
|
||
|
||
Printed all double excitations greater than 0.004621
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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= 0.819058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7063181420 19.2198943352
|
||
2 0.7336177555 19.9627546080
|
||
3 0.8179317733 22.2570557406
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.755745314128177
|
||
@@ 5 2 -107.728445700588196
|
||
@@ 5 3 -107.644131682792917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5180 %
|
||
|
||
Double Excitation Contribution : 5.4820 %
|
||
|
||
||T1||/||T2|| : 4.1523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.818912 |
|
||
| 5 1 | 1 2 | 15 | | -0.406138 |
|
||
| 6 2 | 1 1 | 29 | | -0.211559 |
|
||
| 7 3 | 1 1 | 37 | | -0.211559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051872 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.053863 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.100349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.194441
|
||
|
||
Printed all double excitations greater than 0.046827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5838 %
|
||
|
||
Double Excitation Contribution : 6.4162 %
|
||
|
||
||T1||/||T2|| : 3.8191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.407064 |
|
||
| 1 5 | 2 1 | 46 | | 0.392108 |
|
||
| 5 1 | 1 2 | 15 | | 0.781910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.064310 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.081927 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.054821 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.054821 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.057350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.193477
|
||
|
||
Printed all double excitations greater than 0.050661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3527 %
|
||
|
||
Double Excitation Contribution : 6.6473 %
|
||
|
||
||T1||/||T2|| : 3.7475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.877546 |
|
||
| 5 1 | 1 2 | 15 | | -0.346978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.055675 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.075653 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.075653 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.055675 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | -0.092158 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.061957 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.193238
|
||
|
||
Printed all double excitations greater than 0.051565
|
||
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= 0.817932
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706318 19.219896
|
||
2 0.733617 19.962740
|
||
3 0.817931 22.257038
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -107.644132348732654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5180 %
|
||
|
||
Double Excitation Contribution : 5.4820 %
|
||
|
||
||T1||/||T2|| : 4.1523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.818913 |
|
||
| 5 1 | 1 2 | 15 | | -0.406137 |
|
||
| 6 2 | 1 1 | 29 | | -0.211559 |
|
||
| 7 3 | 1 1 | 37 | | -0.211559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051872 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.053863 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.100349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.194441
|
||
|
||
Printed all double excitations greater than 0.046827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5838 %
|
||
|
||
Double Excitation Contribution : 6.4162 %
|
||
|
||
||T1||/||T2|| : 3.8191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.407062 |
|
||
| 1 5 | 2 1 | 46 | | 0.392107 |
|
||
| 5 1 | 1 2 | 15 | | 0.781912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.064310 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.081927 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.054821 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.054821 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.057350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.193477
|
||
|
||
Printed all double excitations greater than 0.050661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3527 %
|
||
|
||
Double Excitation Contribution : 6.6473 %
|
||
|
||
||T1||/||T2|| : 3.7475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.877547 |
|
||
| 5 1 | 1 2 | 15 | | -0.346975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.055676 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.075653 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.075653 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.055676 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | -0.092158 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.061957 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.193238
|
||
|
||
Printed all double excitations greater than 0.051565
|
||
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= 0.733617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706353 19.220838
|
||
2 0.733639 19.963319
|
||
|
||
Converged root to diff. -0.000021 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.728424946185697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5432 %
|
||
|
||
Double Excitation Contribution : 5.4568 %
|
||
|
||
||T1||/||T2|| : 4.1624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.819045 |
|
||
| 5 1 | 1 2 | 15 | | -0.406268 |
|
||
| 6 2 | 1 1 | 29 | | -0.211489 |
|
||
| 7 3 | 1 1 | 37 | | -0.211489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051775 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.053766 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.099975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.194467
|
||
|
||
Printed all double excitations greater than 0.046720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6205 %
|
||
|
||
Double Excitation Contribution : 6.3795 %
|
||
|
||
||T1||/||T2|| : 3.8308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.407244 |
|
||
| 1 5 | 2 1 | 46 | | 0.392154 |
|
||
| 5 1 | 1 2 | 15 | | 0.782033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.064138 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.081646 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.054598 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.054598 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.057004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.193515
|
||
|
||
Printed all double excitations greater than 0.050515
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.706353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706366 19.221199
|
||
|
||
Converged root to diff. -0.000013 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -107.755697360666133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5504 %
|
||
|
||
Double Excitation Contribution : 5.4496 %
|
||
|
||
||T1||/||T2|| : 4.1653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.819099 |
|
||
| 5 1 | 1 2 | 15 | | -0.406278 |
|
||
| 6 2 | 1 1 | 29 | | -0.211466 |
|
||
| 7 3 | 1 1 | 37 | | -0.211466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051742 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.053741 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.099873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.194474
|
||
|
||
Printed all double excitations greater than 0.046689
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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= 0.720945
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6488489934 17.6560792524
|
||
2 0.6917585706 18.8237082462
|
||
3 0.7204392574 19.6041494323
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.813214462729334
|
||
@@ 5 2 -107.770304885446237
|
||
@@ 5 3 -107.741624198710355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1707 % / 0.6682 %
|
||
|
||
||T1||/||T2|| : 10.8722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.709516 |
|
||
| 1 5 | 2 1 | 46 | | -0.217005 |
|
||
| 5 1 | 1 2 | 15 | | -0.548778 |
|
||
| 6 2 | 1 1 | 29 | | 0.214108 |
|
||
| 7 3 | 1 1 | 37 | | 0.214108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | 0.004332 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.008258 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.005511 |
|
||
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.005230 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006223 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.004443 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.011225 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.006218 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.008256 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.013286 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | -0.004730 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004729 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.013286 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | -0.004730 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010639 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009170 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004424 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.003742 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.006302 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004003 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006170 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.010358 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005187 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.011157 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.016387 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006864 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017481 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.003921 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.004271 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005187 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.011157 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.016387 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006170 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006864 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017481 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.003921 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003742 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.004271 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.010358 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.006302 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.004003 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013888 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004714 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004508 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013888 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.004714 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004508 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.003961 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.011128 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.008551 |
|
||
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.004093 |
|
||
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.004093 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004881 |
|
||
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003965 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | 0.006027 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.007949 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.004069 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005764 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | 0.004805 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.007438 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006857 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | 0.004615 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006769 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005169 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004804 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003802 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.013229 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008238 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.012383 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | -0.003976 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004123 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009021 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003885 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.006633 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003764 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005983 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011021 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.005835 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003776 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.006458 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008546 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.005511 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004884 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004820 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005983 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.013229 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005169 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004804 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003802 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008238 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.012383 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | -0.003976 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004123 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.009021 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003764 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003885 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.006633 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011021 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.005835 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003776 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.006458 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005983 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008546 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.005511 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004884 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004820 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005983 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004820 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.199159
|
||
|
||
|
||
Printed all double excitations greater than 0.003664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2013 % / 0.6304 %
|
||
|
||
||T1||/||T2|| : 10.9196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.237494 |
|
||
| 5 1 | 1 2 | 15 | | -0.220017 |
|
||
| 6 2 | 1 1 | 29 | | -0.626425 |
|
||
| 6 2 | 2 1 | 30 | | 0.208780 |
|
||
| 7 3 | 1 1 | 37 | | -0.626425 |
|
||
| 7 3 | 2 1 | 38 | | 0.208780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.005133 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.004993 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.003743 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.005341 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011062 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004815 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.013784 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005988 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003955 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004185 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.004168 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004169 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004476 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012485 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006884 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.008686 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.010650 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004321 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006137 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.004305 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004308 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014426 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004185 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.004168 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004169 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.004476 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012485 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.008686 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.010650 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004321 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.006137 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.004305 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.004308 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006884 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.010655 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011062 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007718 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004815 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004382 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.014426 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.005341 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.013784 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005988 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003955 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004103 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004161 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008497 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.008497 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004200 |
|
||
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.005240 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009283 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004690 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.009283 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004690 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.004161 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005572 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006152 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.007960 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005000 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.007067 |
|
||
| 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | 0.003995 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.005240 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006875 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008750 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006065 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011518 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.005347 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.009111 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005360 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006950 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004409 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.005259 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008750 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005259 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006521 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004466 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.004020 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004103 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.009283 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.004690 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.004161 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.007960 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005000 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008497 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.004200 |
|
||
| 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | 0.003995 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.005240 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.004161 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009283 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004690 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005572 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.006152 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.008497 |
|
||
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.005240 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.007067 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008750 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005259 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006875 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.006521 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006065 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011518 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.005360 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006950 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.004409 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008750 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.005259 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.005347 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.009111 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004466 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.004020 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004169 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004169 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.010655 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007718 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.199167
|
||
|
||
|
||
Printed all double excitations greater than 0.003648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3277 % / 1.4246 %
|
||
|
||
||T1||/||T2|| : 7.4878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.622033 |
|
||
| 1 5 | 2 1 | 46 | | 0.454164 |
|
||
| 5 1 | 1 2 | 15 | | 0.617665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.028740 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.030112 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.030112 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.031857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198240
|
||
|
||
|
||
Printed all double excitations greater than 0.026475
|
||
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= 0.720439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.648849 17.656069
|
||
2 0.691758 18.823704
|
||
3 0.720438 19.604120
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -107.741625270023434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1707 % / 0.6682 %
|
||
|
||
||T1||/||T2|| : 10.8722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.709517 |
|
||
| 1 5 | 2 1 | 46 | | -0.217005 |
|
||
| 5 1 | 1 2 | 15 | | -0.548779 |
|
||
| 6 2 | 1 1 | 29 | | 0.214105 |
|
||
| 7 3 | 1 1 | 37 | | 0.214105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | 0.004332 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.008258 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.005511 |
|
||
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.005230 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006223 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.004443 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.011225 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.006218 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.008256 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.013286 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | -0.004730 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004729 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.013286 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | -0.004730 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010639 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009170 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004424 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.003742 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.006302 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004003 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006170 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.010358 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005187 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.011157 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.016387 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006864 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017481 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.003921 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.004270 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005187 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.011157 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.016387 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006170 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006864 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017481 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.003921 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003742 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.004270 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.010358 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.006302 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.004003 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013888 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004714 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004508 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013888 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.004714 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004508 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.003961 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.011128 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.008551 |
|
||
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.004093 |
|
||
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.004093 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004881 |
|
||
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003965 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | 0.006027 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.007949 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.004069 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005764 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | 0.004805 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.007438 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006857 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | 0.004615 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006769 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005169 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004804 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003801 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.013229 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008238 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.012383 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | -0.003976 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004123 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009021 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003885 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.006633 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003764 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005983 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011021 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.005835 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003776 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.006458 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008546 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.005511 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004884 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004820 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005983 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.013229 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005169 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004804 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003801 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008238 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.012383 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | -0.003976 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004123 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.009021 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003764 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003885 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.006633 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011021 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.005835 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003776 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.006458 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005983 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008546 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.005511 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004884 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004820 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005983 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004820 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.199159
|
||
|
||
|
||
Printed all double excitations greater than 0.003664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2013 % / 0.6304 %
|
||
|
||
||T1||/||T2|| : 10.9196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.237494 |
|
||
| 5 1 | 1 2 | 15 | | -0.220018 |
|
||
| 6 2 | 1 1 | 29 | | -0.626425 |
|
||
| 6 2 | 2 1 | 30 | | 0.208780 |
|
||
| 7 3 | 1 1 | 37 | | -0.626425 |
|
||
| 7 3 | 2 1 | 38 | | 0.208780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.005133 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.004993 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.003743 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.005341 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011062 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004815 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.013784 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005988 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003955 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004185 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.004168 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004169 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004476 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012485 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006884 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.008686 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.010650 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004321 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006137 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.004305 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004307 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014426 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004185 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.004168 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004169 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.004476 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012485 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.008686 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.010650 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004321 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.006137 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.004305 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.004307 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006884 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.010655 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011062 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007718 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004815 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004382 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.014426 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.005341 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.013784 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005988 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003955 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004103 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004161 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008497 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.008497 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004200 |
|
||
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.005240 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009283 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004690 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.009283 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004690 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.004161 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005572 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006152 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.007960 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005000 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.007067 |
|
||
| 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | 0.003995 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.005240 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006875 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008750 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006065 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011518 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.005347 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.009111 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005360 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006950 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004409 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.005259 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008750 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005259 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006521 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004466 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.004020 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004103 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.009283 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.004690 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.004161 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.007960 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005000 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008497 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.004200 |
|
||
| 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | 0.003995 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.005240 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.004161 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009283 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004690 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005572 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.006152 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.008497 |
|
||
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.005240 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.007067 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008750 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005259 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006875 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.006521 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006065 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011518 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.005360 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006950 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.004409 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008750 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.005259 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.005347 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.009111 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004466 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.004020 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004169 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004169 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.010655 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007718 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.199167
|
||
|
||
|
||
Printed all double excitations greater than 0.003648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3277 % / 1.4246 %
|
||
|
||
||T1||/||T2|| : 7.4878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.622033 |
|
||
| 1 5 | 2 1 | 46 | | 0.454164 |
|
||
| 5 1 | 1 2 | 15 | | 0.617665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.028740 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.030112 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.030112 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.031857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198240
|
||
|
||
|
||
Printed all double excitations greater than 0.026475
|
||
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= 0.691758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.648848 17.656052
|
||
2 0.691770 18.824032
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.770292986495321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1620 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1704 % / 0.6676 %
|
||
|
||
||T1||/||T2|| : 10.8780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.709558 |
|
||
| 1 5 | 2 1 | 46 | | -0.217008 |
|
||
| 5 1 | 1 2 | 15 | | -0.548820 |
|
||
| 6 2 | 1 1 | 29 | | 0.214015 |
|
||
| 7 3 | 1 1 | 37 | | 0.214015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | 0.004330 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.008257 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.005505 |
|
||
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.005227 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006222 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.004442 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.011211 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.006210 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.008255 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.013273 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | -0.004730 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004729 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.013273 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | -0.004730 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010629 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009165 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004421 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.003738 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.006302 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003997 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006169 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.010355 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005186 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.011148 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.016377 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006863 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017473 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.003921 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.004266 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005186 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.011148 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.016377 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006169 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006863 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017473 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.003921 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003738 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.004266 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.010355 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.006302 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003997 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013878 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004714 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004508 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013878 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.004714 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004508 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.003955 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.011120 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.008549 |
|
||
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.004091 |
|
||
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.004091 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004877 |
|
||
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003964 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | 0.006027 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.007946 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.004068 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005763 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | 0.004803 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.007431 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006856 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | 0.004609 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006765 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005167 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004801 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003800 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.013221 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008236 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.012370 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | -0.003975 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004120 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009018 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003885 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.006633 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003762 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005980 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011013 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.005833 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003774 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.006454 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008540 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.005509 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004884 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004817 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005980 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.013221 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005167 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004801 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003800 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008236 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.012370 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | -0.003975 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004120 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.009018 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003762 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003885 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.006633 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011013 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.005833 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003774 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.006454 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005980 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008540 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.005509 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004884 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004817 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005980 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004817 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.199160
|
||
|
||
|
||
Printed all double excitations greater than 0.003662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2010 % / 0.6298 %
|
||
|
||
||T1||/||T2|| : 10.9251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.237563 |
|
||
| 5 1 | 1 2 | 15 | | -0.220082 |
|
||
| 6 2 | 1 1 | 29 | | -0.626411 |
|
||
| 6 2 | 2 1 | 30 | | 0.208755 |
|
||
| 7 3 | 1 1 | 37 | | -0.626411 |
|
||
| 7 3 | 2 1 | 38 | | 0.208755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.005126 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.004989 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.003742 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.005340 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011050 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004814 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.013773 |
|
||
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005987 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003952 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004185 |
|
||
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.004162 |
|
||
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004167 |
|
||
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004473 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012476 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006880 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.008673 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.010638 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004319 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006134 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.004304 |
|
||
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004307 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014412 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004185 |
|
||
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.004162 |
|
||
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004167 |
|
||
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.004473 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012476 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.008673 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.010638 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004319 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.006134 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.004304 |
|
||
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.004307 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006880 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.010640 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011050 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007716 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004814 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004381 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.014412 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.005340 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.013773 |
|
||
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005987 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003952 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004101 |
|
||
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004160 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008493 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.008493 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004199 |
|
||
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.005239 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009280 |
|
||
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004690 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.009280 |
|
||
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004690 |
|
||
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.004160 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005568 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006150 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.007957 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004998 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.007065 |
|
||
| 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | 0.003994 |
|
||
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.005239 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006868 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008747 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006056 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011511 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.005344 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.009108 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005359 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006948 |
|
||
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004408 |
|
||
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.005259 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008747 |
|
||
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005259 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006518 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004465 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.004018 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004101 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.009280 |
|
||
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.004690 |
|
||
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.004160 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.007957 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004998 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008493 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.004199 |
|
||
| 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | 0.003994 |
|
||
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.005239 |
|
||
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.004160 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009280 |
|
||
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004690 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005568 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.006150 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.008493 |
|
||
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.005239 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.007065 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008747 |
|
||
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005259 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006868 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.006518 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006056 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011511 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.005359 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006948 |
|
||
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.004408 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008747 |
|
||
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.005259 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.005344 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.009108 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004465 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.004018 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004167 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004167 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.010640 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007716 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.199167
|
||
|
||
|
||
Printed all double excitations greater than 0.003646
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.648848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.648850 17.656102
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -107.813213619478475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1635 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1701 % / 0.6664 %
|
||
|
||
||T1||/||T2|| : 10.8881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.709570 |
|
||
| 1 5 | 2 1 | 46 | | -0.217002 |
|
||
| 5 1 | 1 2 | 15 | | -0.548837 |
|
||
| 6 2 | 1 1 | 29 | | 0.214005 |
|
||
| 7 3 | 1 1 | 37 | | 0.214005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | 0.004327 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.008256 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.005498 |
|
||
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.005221 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006220 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.004441 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.011185 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.006195 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.008254 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.013251 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | -0.004729 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004728 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.013251 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | -0.004729 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010608 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009156 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004417 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.003731 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.006298 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003989 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006167 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.010350 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005183 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.011131 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.016356 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006861 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017461 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.003921 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.004260 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005183 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.011131 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.016356 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006167 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006861 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017461 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.003921 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003731 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.004260 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.010350 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.006298 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003989 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013861 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004714 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004507 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013861 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.004714 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004507 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.003944 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.011107 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.008547 |
|
||
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.004088 |
|
||
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.004088 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004870 |
|
||
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003962 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | 0.006026 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.007942 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.004066 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005762 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | 0.004801 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.007416 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006855 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | 0.004599 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006755 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005162 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004795 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003798 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.013204 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008230 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.012347 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | -0.003974 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004114 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009009 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003885 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.006630 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003760 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005976 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.010998 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.005829 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003772 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.006446 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008527 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.005503 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004882 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004813 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005976 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.013204 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005162 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004795 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003798 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008230 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.012347 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | -0.003974 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004114 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.009009 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003760 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003885 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.006630 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.010998 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.005829 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003772 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.006446 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005976 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008527 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.005503 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004882 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004813 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005976 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004813 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.199162
|
||
|
||
|
||
Printed all double excitations greater than 0.003658
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 0.953062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5841053908 15.8943162074
|
||
2 0.7301128050 19.8673800533
|
||
3 0.9486364665 25.8137113654
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.877958065313848
|
||
@@ 6 2 -107.731950651091452
|
||
@@ 6 3 -107.513426989587728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3195 %
|
||
|
||
Double Excitation Contribution : 5.6805 %
|
||
|
||
||T1||/||T2|| : 4.0748
|
||
|
||
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 | 9 | | 0.944106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.102941 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.053332 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.067677 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062490 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.062932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.194236
|
||
|
||
Printed all double excitations greater than 0.047668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4461 %
|
||
|
||
Double Excitation Contribution : 5.5539 %
|
||
|
||
||T1||/||T2|| : 4.1237
|
||
|
||
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 | 34 | | 0.963513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.054799 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.069612 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.067733 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.055566 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.071293 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.052505 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | -0.049068 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.071483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.194367
|
||
|
||
Printed all double excitations greater than 0.047134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2071 %
|
||
|
||
Double Excitation Contribution : 5.7929 %
|
||
|
||
||T1||/||T2|| : 4.0327
|
||
|
||
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 | 17 | | 0.961240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058481 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065899 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057116 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.088430 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056699 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.050589 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.068086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.194121
|
||
|
||
Printed all double excitations greater than 0.048137
|
||
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= 0.948636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.584104 15.894272
|
||
2 0.730111 19.867343
|
||
3 0.948637 25.813739
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.513425981722037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3195 %
|
||
|
||
Double Excitation Contribution : 5.6805 %
|
||
|
||
||T1||/||T2|| : 4.0748
|
||
|
||
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 | 9 | | 0.944106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.102941 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.053332 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.067677 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062490 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.062932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.194236
|
||
|
||
Printed all double excitations greater than 0.047668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4461 %
|
||
|
||
Double Excitation Contribution : 5.5539 %
|
||
|
||
||T1||/||T2|| : 4.1237
|
||
|
||
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 | 34 | | 0.963513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.054799 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.069612 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.067733 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.055566 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.071293 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.052505 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | -0.049068 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.071483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.194367
|
||
|
||
Printed all double excitations greater than 0.047134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2071 %
|
||
|
||
Double Excitation Contribution : 5.7929 %
|
||
|
||
||T1||/||T2|| : 4.0327
|
||
|
||
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 | 17 | | 0.961240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058481 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065899 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057116 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.088430 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056699 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.050589 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.068086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.194121
|
||
|
||
Printed all double excitations greater than 0.048137
|
||
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= 0.730111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.584130 15.894974
|
||
2 0.730135 19.867997
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.731927997009706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3870 %
|
||
|
||
Double Excitation Contribution : 5.6130 %
|
||
|
||
||T1||/||T2|| : 4.1007
|
||
|
||
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 | 9 | | 0.944460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.102105 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.053107 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.067056 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062248 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.062402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.194306
|
||
|
||
Printed all double excitations greater than 0.047383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5214 %
|
||
|
||
Double Excitation Contribution : 5.4786 %
|
||
|
||
||T1||/||T2|| : 4.1537
|
||
|
||
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 | 34 | | 0.963911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.054567 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.068921 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.067108 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.055308 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.070576 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.051925 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | -0.048681 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.070666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.194444
|
||
|
||
Printed all double excitations greater than 0.046813
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.584130
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.584153 15.895603
|
||
|
||
Converged root to diff. -0.000023 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -107.877910780242232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4267 %
|
||
|
||
Double Excitation Contribution : 5.5733 %
|
||
|
||
||T1||/||T2|| : 4.1161
|
||
|
||
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 | 9 | | 0.944663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.101610 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.052970 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.066699 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062098 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.062092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.194347
|
||
|
||
Printed all double excitations greater than 0.047216
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 0.943436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5315398770 14.4639358163
|
||
2 0.7224591586 19.6591137400
|
||
3 0.9396949337 25.5703998821
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.930523579072286
|
||
@@ 6 2 -107.739604297506858
|
||
@@ 6 3 -107.522368522344962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2428 % / 0.9846 %
|
||
|
||
||T1||/||T2|| : 8.9706
|
||
|
||
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 | 9 | | 0.954192 |
|
||
| 6 1 | 2 2 | 10 | | -0.261269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.028111 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035963 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023466 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.027618 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.022920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2280 % / 1.2839 %
|
||
|
||
||T1||/||T2|| : 8.0712
|
||
|
||
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 | 34 | | 0.982824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.027680 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.034966 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.035186 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027971 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.041997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198482
|
||
|
||
|
||
Printed all double excitations greater than 0.024591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3770 % / 1.3683 %
|
||
|
||
||T1||/||T2|| : 7.5030
|
||
|
||
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 | 17 | | 0.969972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034089 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.028815 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.033262 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.035016 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.026453 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.035420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.198247
|
||
|
||
|
||
Printed all double excitations greater than 0.026422
|
||
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= 0.939695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.531536 14.463819
|
||
2 0.722453 19.658949
|
||
3 0.939689 25.570251
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.522373997952599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2428 % / 0.9846 %
|
||
|
||
||T1||/||T2|| : 8.9706
|
||
|
||
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 | 9 | | 0.954192 |
|
||
| 6 1 | 2 2 | 10 | | -0.261269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.028111 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035963 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023466 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.027618 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.022920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2280 % / 1.2839 %
|
||
|
||
||T1||/||T2|| : 8.0712
|
||
|
||
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 | 34 | | 0.982824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.027680 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.034966 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.035186 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027971 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.041997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198482
|
||
|
||
|
||
Printed all double excitations greater than 0.024591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3770 % / 1.3683 %
|
||
|
||
||T1||/||T2|| : 7.5030
|
||
|
||
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 | 17 | | 0.969972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034089 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.028815 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.033262 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.035016 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.026453 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.035420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.198247
|
||
|
||
|
||
Printed all double excitations greater than 0.026422
|
||
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= 0.722453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.531579 14.464997
|
||
2 0.722451 19.658895
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.739612323248494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7858 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2403 % / 0.9739 %
|
||
|
||
||T1||/||T2|| : 9.0197
|
||
|
||
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 | 9 | | 0.954301 |
|
||
| 6 1 | 2 2 | 10 | | -0.261096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.028001 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035666 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023385 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.027380 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.022638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2252 % / 1.2673 %
|
||
|
||
||T1||/||T2|| : 8.1242
|
||
|
||
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 | 34 | | 0.982919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.027567 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.034636 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.034875 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027848 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.041577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198502
|
||
|
||
|
||
Printed all double excitations greater than 0.024433
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.531579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.531617 14.466033
|
||
|
||
Converged root to diff. -0.000038 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -107.930446523331483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2384 % / 0.9660 %
|
||
|
||
||T1||/||T2|| : 9.0568
|
||
|
||
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 | 9 | | 0.954387 |
|
||
| 6 1 | 2 2 | 10 | | -0.260967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027917 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035451 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023322 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.027212 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.022430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021950
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 0.953062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5841053908 15.8943162074
|
||
2 0.7301128050 19.8673800533
|
||
3 0.9486364665 25.8137113654
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.877958065313848
|
||
@@ 7 2 -107.731950651091466
|
||
@@ 7 3 -107.513426989587700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3195 %
|
||
|
||
Double Excitation Contribution : 5.6805 %
|
||
|
||
||T1||/||T2|| : 4.0748
|
||
|
||
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 | 9 | | 0.944106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.067677 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062490 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.102941 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.053332 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.062932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.194236
|
||
|
||
Printed all double excitations greater than 0.047668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4461 %
|
||
|
||
Double Excitation Contribution : 5.5539 %
|
||
|
||
||T1||/||T2|| : 4.1237
|
||
|
||
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 | 34 | | 0.963513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.055566 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.067733 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.071293 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.069612 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.054799 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.052505 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | -0.049068 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.071483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.194367
|
||
|
||
Printed all double excitations greater than 0.047134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2071 %
|
||
|
||
Double Excitation Contribution : 5.7929 %
|
||
|
||
||T1||/||T2|| : 4.0327
|
||
|
||
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 | 20 | | 0.961240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058481 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056699 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.050589 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.068086 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057116 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065899 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.088430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.194121
|
||
|
||
Printed all double excitations greater than 0.048137
|
||
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= 0.948636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.584104 15.894272
|
||
2 0.730111 19.867343
|
||
3 0.948637 25.813739
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.513425981722037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3195 %
|
||
|
||
Double Excitation Contribution : 5.6805 %
|
||
|
||
||T1||/||T2|| : 4.0748
|
||
|
||
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 | 9 | | 0.944106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.067677 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062490 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.102941 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.053332 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.062932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.194236
|
||
|
||
Printed all double excitations greater than 0.047668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4461 %
|
||
|
||
Double Excitation Contribution : 5.5539 %
|
||
|
||
||T1||/||T2|| : 4.1237
|
||
|
||
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 | 34 | | 0.963513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.055566 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.067733 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.071293 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.069612 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.054799 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.052505 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | -0.049068 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.071483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.194367
|
||
|
||
Printed all double excitations greater than 0.047134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2071 %
|
||
|
||
Double Excitation Contribution : 5.7929 %
|
||
|
||
||T1||/||T2|| : 4.0327
|
||
|
||
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 | 20 | | 0.961240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058481 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056699 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.050589 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.068086 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057116 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065899 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.088430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.194121
|
||
|
||
Printed all double excitations greater than 0.048137
|
||
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= 0.730111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.584130 15.894974
|
||
2 0.730135 19.867997
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.731927997009720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3870 %
|
||
|
||
Double Excitation Contribution : 5.6130 %
|
||
|
||
||T1||/||T2|| : 4.1007
|
||
|
||
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 | 9 | | 0.944460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.067056 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062248 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.102105 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.053107 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.062402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.194306
|
||
|
||
Printed all double excitations greater than 0.047383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5214 %
|
||
|
||
Double Excitation Contribution : 5.4786 %
|
||
|
||
||T1||/||T2|| : 4.1537
|
||
|
||
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 | 34 | | 0.963911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.055308 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.067108 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.070576 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.068921 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.054567 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.051925 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | -0.048681 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.070666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.194444
|
||
|
||
Printed all double excitations greater than 0.046813
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.584130
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.584153 15.895603
|
||
|
||
Converged root to diff. -0.000023 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -107.877910780242232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4267 %
|
||
|
||
Double Excitation Contribution : 5.5733 %
|
||
|
||
||T1||/||T2|| : 4.1161
|
||
|
||
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 | 9 | | 0.944663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.066699 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062098 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.101610 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.052970 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.062092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.194347
|
||
|
||
Printed all double excitations greater than 0.047216
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 0.943436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5315398770 14.4639358163
|
||
2 0.7224591586 19.6591137400
|
||
3 0.9396949337 25.5703998821
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.930523579072272
|
||
@@ 7 2 -107.739604297506872
|
||
@@ 7 3 -107.522368522344948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2428 % / 0.9846 %
|
||
|
||
||T1||/||T2|| : 8.9706
|
||
|
||
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 | 9 | | 0.954192 |
|
||
| 7 1 | 2 2 | 10 | | -0.261269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035963 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023466 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.028111 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.027618 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.022920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2280 % / 1.2839 %
|
||
|
||
||T1||/||T2|| : 8.0712
|
||
|
||
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 | 34 | | 0.982824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027971 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.035186 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.034966 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.027680 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.041997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198482
|
||
|
||
|
||
Printed all double excitations greater than 0.024591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3770 % / 1.3683 %
|
||
|
||
||T1||/||T2|| : 7.5030
|
||
|
||
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 | 20 | | 0.969972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.035016 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.026453 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.035420 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.028815 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034089 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.033262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.198247
|
||
|
||
|
||
Printed all double excitations greater than 0.026422
|
||
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= 0.939695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.531536 14.463819
|
||
2 0.722453 19.658949
|
||
3 0.939689 25.570251
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.522373997952599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2428 % / 0.9846 %
|
||
|
||
||T1||/||T2|| : 8.9706
|
||
|
||
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 | 9 | | 0.954192 |
|
||
| 7 1 | 2 2 | 10 | | -0.261269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035963 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023466 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.028111 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.027618 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.022920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2280 % / 1.2839 %
|
||
|
||
||T1||/||T2|| : 8.0712
|
||
|
||
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 | 34 | | 0.982824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027971 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.035186 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.034966 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.027680 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.041997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198482
|
||
|
||
|
||
Printed all double excitations greater than 0.024591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3770 % / 1.3683 %
|
||
|
||
||T1||/||T2|| : 7.5030
|
||
|
||
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 | 20 | | 0.969972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.035016 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.026453 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.035420 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.028815 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034089 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.033262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.198247
|
||
|
||
|
||
Printed all double excitations greater than 0.026422
|
||
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= 0.722453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.531579 14.464997
|
||
2 0.722451 19.658895
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.739612323248494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7858 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2403 % / 0.9739 %
|
||
|
||
||T1||/||T2|| : 9.0197
|
||
|
||
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 | 9 | | 0.954301 |
|
||
| 7 1 | 2 2 | 10 | | -0.261096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035666 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023385 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.028001 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.027380 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.022638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2252 % / 1.2673 %
|
||
|
||
||T1||/||T2|| : 8.1242
|
||
|
||
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 | 34 | | 0.982919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027848 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.034875 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.034636 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.027567 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.041577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198502
|
||
|
||
|
||
Printed all double excitations greater than 0.024433
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.531579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.531617 14.466033
|
||
|
||
Converged root to diff. -0.000038 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -107.930446523331483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2384 % / 0.9660 %
|
||
|
||
||T1||/||T2|| : 9.0568
|
||
|
||
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 | 9 | | 0.954387 |
|
||
| 7 1 | 2 2 | 10 | | -0.260967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035451 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023322 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027917 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.027212 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.022430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021950
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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= 1.227325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7520289608 20.4637489897
|
||
2 0.7560569987 20.5733574752
|
||
3 1.2231838434 33.2845255211
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.710034495270847
|
||
@@ 8 2 -107.706006457421410
|
||
@@ 8 3 -107.238879612723935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9871 %
|
||
|
||
Double Excitation Contribution : 3.0129 %
|
||
|
||
||T1||/||T2|| : 5.6737
|
||
|
||
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 | 15 | | -0.671157 |
|
||
| 7 2 | 1 1 | 7 | | 0.671157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011307 |
|
||
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006958 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.013078 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.008505 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.008951 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014967 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.008951 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012506 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008339 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011172 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011172 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008339 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007153 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011307 |
|
||
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006958 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.013078 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014967 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.008951 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.008504 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.008951 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012506 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007153 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008812 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007299 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | -0.007087 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019756 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.010252 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007839 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.008523 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018200 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.012600 |
|
||
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.008005 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.013031 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019756 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.010252 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007839 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011581 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.015124 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008223 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018200 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.008005 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.007716 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018971 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009610 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009645 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009645 |
|
||
| 5 1 2 3 | 11 5 1 1 | 27 22 | 2178 | -0.006993 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.018971 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009610 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006993 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011841 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008812 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007299 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | 0.007087 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007839 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018200 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018200 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.012600 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.008005 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.013031 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019756 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.010252 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019756 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.010252 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011581 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.015124 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007839 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008223 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.008523 |
|
||
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.008005 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009645 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.007716 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009645 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.018971 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009610 |
|
||
| 5 1 3 2 | 2 11 1 1 | 21 25 | 3812 | -0.006993 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018971 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009610 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006993 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011841 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011307 |
|
||
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.006958 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.034450 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015974 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.008819 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.008951 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.017647 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.026126 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.026143 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009511 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.009731 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.008951 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.009891 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.013078 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.014211 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.011149 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.024499 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.009220 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.014268 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012506 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.007331 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.014219 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010703 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007951 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.007331 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011307 |
|
||
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.006958 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.026143 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009511 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.009731 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.008951 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.017647 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.026126 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.013078 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.034450 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015974 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.008819 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.008951 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.024499 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.014211 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.011149 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.009220 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.014268 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012506 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.014219 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010703 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007951 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.009891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.196964
|
||
|
||
Printed all double excitations greater than 0.006943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5975 %
|
||
|
||
Double Excitation Contribution : 4.4025 %
|
||
|
||
||T1||/||T2|| : 4.6599
|
||
|
||
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 | 15 | | 0.670561 |
|
||
| 7 2 | 1 1 | 7 | | 0.670561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.071159 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.071159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.195548
|
||
|
||
Printed all double excitations greater than 0.041964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9279 %
|
||
|
||
Double Excitation Contribution : 9.0721 %
|
||
|
||
||T1||/||T2|| : 3.1659
|
||
|
||
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 | 23 | | 0.750160 |
|
||
| 6 3 | 2 1 | 16 | | 0.396849 |
|
||
| 7 2 | 2 1 | 8 | | 0.396849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.079541 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.063553 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.079542 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.063552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.190712
|
||
|
||
Printed all double excitations greater than 0.060240
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.223184
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.752030 20.463781
|
||
2 0.756061 20.573470
|
||
3 1.223191 33.284715
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.238872656219328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9871 %
|
||
|
||
Double Excitation Contribution : 3.0129 %
|
||
|
||
||T1||/||T2|| : 5.6737
|
||
|
||
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 | 15 | | -0.671157 |
|
||
| 7 2 | 1 1 | 7 | | 0.671157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011307 |
|
||
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006958 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.013078 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.008505 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.008951 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014967 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.008951 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012506 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008339 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011172 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011172 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008339 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007153 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011307 |
|
||
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006958 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.013078 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014967 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.008951 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.008504 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.008951 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012506 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007153 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008812 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007299 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | -0.007087 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019756 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.010252 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007839 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.008523 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018200 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.012600 |
|
||
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.008005 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.013031 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019756 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.010252 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007839 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011581 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.015124 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008223 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018200 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.008005 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.007716 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018971 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009610 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009645 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009645 |
|
||
| 5 1 2 3 | 11 5 1 1 | 27 22 | 2178 | -0.006993 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.018971 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009610 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006993 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011841 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008812 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007299 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | 0.007087 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007839 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018200 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018200 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.012600 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.008005 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.013031 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019756 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.010252 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019756 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.010252 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011581 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.015124 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007839 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008223 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.008523 |
|
||
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.008005 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009645 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.007716 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009645 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.018971 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009610 |
|
||
| 5 1 3 2 | 2 11 1 1 | 21 25 | 3812 | -0.006993 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018971 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009610 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006993 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011841 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011307 |
|
||
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.006958 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.034450 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015974 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.008819 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.008951 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.017647 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.026126 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.026143 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009511 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.009731 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.008951 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.009891 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.013078 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.014211 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.011149 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.024499 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.009220 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.014268 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012506 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.007331 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.014219 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010703 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007951 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.007331 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011307 |
|
||
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.006958 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.026143 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009511 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.009731 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.008951 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.017647 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.026126 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.013078 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.034450 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015974 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.008819 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.008951 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.024499 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.014211 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.011149 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.009220 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.014268 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012506 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.014219 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010703 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007951 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.009891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.196964
|
||
|
||
Printed all double excitations greater than 0.006943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5975 %
|
||
|
||
Double Excitation Contribution : 4.4025 %
|
||
|
||
||T1||/||T2|| : 4.6599
|
||
|
||
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 | 15 | | 0.670562 |
|
||
| 7 2 | 1 1 | 7 | | 0.670562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.071158 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.071158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.195548
|
||
|
||
Printed all double excitations greater than 0.041964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9279 %
|
||
|
||
Double Excitation Contribution : 9.0721 %
|
||
|
||
||T1||/||T2|| : 3.1659
|
||
|
||
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 | 23 | | 0.750160 |
|
||
| 6 3 | 2 1 | 16 | | 0.396852 |
|
||
| 7 2 | 2 1 | 8 | | 0.396853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.079542 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.063553 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.079544 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.063552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.190712
|
||
|
||
Printed all double excitations greater than 0.060240
|
||
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= 0.756061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.752360 20.472765
|
||
2 0.756655 20.589623
|
||
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= 0.756655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.752360 20.472759
|
||
2 0.756654 20.589609
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -107.705409210261038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0450 %
|
||
|
||
Double Excitation Contribution : 2.9550 %
|
||
|
||
||T1||/||T2|| : 5.7307
|
||
|
||
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 | 15 | | -0.671386 |
|
||
| 7 2 | 1 1 | 7 | | 0.671386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011244 |
|
||
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006952 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012965 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.008464 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.008948 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014885 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.008948 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012443 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008326 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011142 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011142 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008326 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007115 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011244 |
|
||
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006952 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012965 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014885 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.008948 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.008464 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.008948 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012443 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007115 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008765 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007293 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | -0.006960 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019646 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.010250 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007826 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.008384 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018056 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.012395 |
|
||
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007973 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.012784 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019646 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.010250 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007826 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011436 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.015040 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008170 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018056 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007973 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.007605 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018866 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009582 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009613 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009613 |
|
||
| 5 1 2 3 | 11 5 1 1 | 27 22 | 2178 | -0.006982 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.018866 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009582 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006982 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011792 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008765 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007293 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | 0.006960 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007826 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018056 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018056 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.012395 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007973 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.012784 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019646 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.010250 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019646 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.010250 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011436 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.015040 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007826 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008170 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.008384 |
|
||
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007973 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009613 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.007605 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009613 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.018866 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009582 |
|
||
| 5 1 3 2 | 2 11 1 1 | 21 25 | 3812 | -0.006982 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018866 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009582 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006982 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011792 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011244 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | 0.006883 |
|
||
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.006952 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.033729 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015909 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.008795 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.008948 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006886 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.017129 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.025404 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.025488 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009489 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.009702 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.008948 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.009759 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012965 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.014100 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.011127 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.023826 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.009082 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.014192 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012443 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.007321 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.014034 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010570 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007882 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.007321 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011244 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | -0.006883 |
|
||
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.006952 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.025488 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009489 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.009702 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.008948 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.017129 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.025404 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012965 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.033729 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015909 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.008795 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.008948 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006886 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.023826 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.014100 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.011127 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.009082 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.014192 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012443 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.014034 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010570 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007882 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.009759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.197023
|
||
|
||
Printed all double excitations greater than 0.006876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7307 %
|
||
|
||
Double Excitation Contribution : 4.2693 %
|
||
|
||
||T1||/||T2|| : 4.7353
|
||
|
||
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 | 15 | | 0.671065 |
|
||
| 7 2 | 1 1 | 7 | | 0.671065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068906 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.195684
|
||
|
||
Printed all double excitations greater than 0.041325
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.752360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.752362 20.472802
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.709701801359643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0450 %
|
||
|
||
Double Excitation Contribution : 2.9550 %
|
||
|
||
||T1||/||T2|| : 5.7307
|
||
|
||
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 | 15 | | -0.671386 |
|
||
| 7 2 | 1 1 | 7 | | 0.671386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011244 |
|
||
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006952 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012965 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.008464 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.008948 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014885 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.008948 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012443 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008326 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011142 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011142 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008326 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007115 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011244 |
|
||
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006952 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012965 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014885 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.008948 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.008464 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.008948 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012443 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007115 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008765 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007293 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | -0.006960 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019646 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.010250 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007826 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.008384 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018056 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.012395 |
|
||
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007973 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.012784 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019646 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.010250 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007826 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011436 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.015040 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008170 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018056 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007973 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.007605 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018866 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009582 |
|
||
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009613 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009613 |
|
||
| 5 1 2 3 | 11 5 1 1 | 27 22 | 2178 | -0.006982 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.018866 |
|
||
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009582 |
|
||
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006982 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011792 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008765 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007293 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | 0.006960 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007826 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018056 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018056 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.012395 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007973 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.012784 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019646 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.010250 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019646 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.010250 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011436 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.015040 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007826 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008170 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.008384 |
|
||
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007973 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009613 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.007605 |
|
||
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009613 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.018866 |
|
||
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009582 |
|
||
| 5 1 3 2 | 2 11 1 1 | 21 25 | 3812 | -0.006982 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018866 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009582 |
|
||
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006982 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011792 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011244 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | 0.006883 |
|
||
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.006952 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.033729 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015909 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.008795 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.008948 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006886 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.017129 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.025404 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.025488 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009489 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.009702 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.008948 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.009759 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012965 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.014100 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.011127 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.023826 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.009082 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.014192 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012443 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.007321 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.014034 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010570 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007882 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.007321 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011244 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | -0.006883 |
|
||
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.006952 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.025488 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009489 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.009702 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.008948 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.017129 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.025404 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012965 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.033729 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015909 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.008795 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.008948 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006886 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.023826 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.014100 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.011127 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.009082 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.014192 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012443 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.014034 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010570 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007882 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.009759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.197023
|
||
|
||
Printed all double excitations greater than 0.006876
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.163642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7215602412 19.6346529539
|
||
2 0.7470079421 20.3271201208
|
||
3 1.0786302361 29.3510217755
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.740503214883574
|
||
@@ 8 2 -107.715055513969020
|
||
@@ 8 3 -107.383433219964544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1713 % / 0.6402 %
|
||
|
||
||T1||/||T2|| : 11.0560
|
||
|
||
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 | 15 | | 0.669227 |
|
||
| 6 3 | 2 1 | 16 | | -0.211242 |
|
||
| 7 2 | 1 1 | 7 | | 0.669227 |
|
||
| 7 2 | 2 1 | 8 | | -0.211242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004403 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004072 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005490 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004153 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005152 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004042 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005152 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004153 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003708 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004403 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009783 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005490 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005328 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004072 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003708 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004412 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003605 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010001 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005160 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004341 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006201 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005211 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006283 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004743 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005936 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007454 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004098 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008891 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004037 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008455 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006990 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005570 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003806 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009119 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004651 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004966 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005911 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007067 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003900 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005453 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004412 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003605 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008891 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006201 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004037 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005211 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006283 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004743 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010001 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005160 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005936 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007454 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004341 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004098 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004966 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008455 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006990 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003806 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005911 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007067 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003900 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009119 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004651 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005570 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005453 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004257 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004280 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005833 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004845 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016693 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006276 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004265 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.007240 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.008064 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.008192 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.012407 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.012593 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004716 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004756 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004568 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004697 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006549 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004441 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006909 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004376 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.005336 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.011463 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004409 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006979 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006347 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004722 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.007107 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005210 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004047 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004257 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004280 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005833 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004845 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009783 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012593 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004716 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005328 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004756 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004568 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.007240 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.008064 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.008192 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.012407 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006549 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016693 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006276 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004265 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.011463 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004441 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006909 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004376 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005336 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004409 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006979 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006347 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004722 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.007107 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005210 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004047 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.004697 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199187
|
||
|
||
|
||
Printed all double excitations greater than 0.003603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2114 % / 1.1340 %
|
||
|
||
||T1||/||T2|| : 8.5629
|
||
|
||
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 | 15 | | 0.676146 |
|
||
| 7 2 | 1 1 | 7 | | -0.676146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037022 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
|
||
Printed all single excitations greater than 0.198650
|
||
|
||
|
||
Printed all double excitations greater than 0.023199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.2056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9812 % / 85.8132 %
|
||
|
||
||T1||/||T2|| : 0.3901
|
||
|
||
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 | 23 | | -0.344548 |
|
||
| 8 1 | 1 2 | 4 | | 0.104018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.599388 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.599388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9209
|
||
|
||
|
||
Printed all single excitations greater than 0.072679
|
||
|
||
|
||
Printed all double excitations greater than 0.186327
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.078630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.721596 19.635625
|
||
2 0.747126 20.330329
|
||
3 1.080651 29.406000
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.080651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.721597 19.635650
|
||
2 0.747126 20.330332
|
||
3 1.080610 29.404894
|
||
|
||
Converged root to diff. 0.000041 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.381453445008134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1704 % / 0.6379 %
|
||
|
||
||T1||/||T2|| : 11.0777
|
||
|
||
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 | 15 | | 0.669252 |
|
||
| 6 3 | 2 1 | 16 | | -0.211190 |
|
||
| 7 2 | 1 1 | 7 | | 0.669252 |
|
||
| 7 2 | 2 1 | 8 | | -0.211190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004395 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004067 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005483 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004153 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005149 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004040 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005149 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004153 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003704 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004395 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009736 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005483 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005323 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004067 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003704 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004405 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003604 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009989 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005160 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004339 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006181 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005201 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006273 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004743 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005925 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007447 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004095 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008878 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004035 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008414 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006974 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005564 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003799 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009108 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004649 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004962 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005905 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007059 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003898 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005450 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004405 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003604 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008878 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006181 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004035 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005201 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006273 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004743 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009989 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005160 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005925 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007447 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004339 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004095 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004962 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008414 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006974 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003799 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005905 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007059 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003898 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009108 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004649 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005564 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005450 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004239 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004275 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005826 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004837 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016633 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006270 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004262 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.007199 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.008029 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.008151 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.012356 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.012538 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004712 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004752 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004567 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004678 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006540 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004433 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006899 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004373 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.005334 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.011419 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004395 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006973 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006342 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004704 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.007086 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005191 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004039 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004239 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004275 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005826 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004837 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009736 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012538 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004712 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005323 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004752 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004567 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.007199 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.008029 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.008151 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.012356 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006540 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016633 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006270 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004262 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.011419 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004433 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006899 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004373 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005334 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004395 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006973 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006342 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004704 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.007086 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005191 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004039 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.004678 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199190
|
||
|
||
|
||
Printed all double excitations greater than 0.003596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2102 % / 1.1270 %
|
||
|
||
||T1||/||T2|| : 8.5899
|
||
|
||
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 | 15 | | 0.676184 |
|
||
| 7 2 | 1 1 | 7 | | -0.676184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.036790 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.036790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.198658
|
||
|
||
|
||
Printed all double excitations greater than 0.023127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.5703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9759 % / 85.4538 %
|
||
|
||
||T1||/||T2|| : 0.3962
|
||
|
||
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 | 23 | | -0.349756 |
|
||
| 8 1 | 1 2 | 4 | | 0.103827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.597810 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.597810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9208
|
||
|
||
|
||
Printed all single excitations greater than 0.073676
|
||
|
||
|
||
Printed all double excitations greater than 0.185935
|
||
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= 0.747126
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.721742 19.639610
|
||
2 0.747564 20.342257
|
||
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= 0.747564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.721743 19.639614
|
||
2 0.747564 20.342257
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -107.714499246490959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1672 % / 0.6292 %
|
||
|
||
||T1||/||T2|| : 11.1608
|
||
|
||
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 | 15 | | 0.669299 |
|
||
| 6 3 | 2 1 | 16 | | -0.211155 |
|
||
| 7 2 | 1 1 | 7 | | 0.669299 |
|
||
| 7 2 | 2 1 | 8 | | -0.211155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004376 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004058 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005463 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004150 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005139 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004030 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005139 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004150 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003692 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004376 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009561 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005463 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005316 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004058 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003692 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004393 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003602 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009948 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005158 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004330 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006118 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005123 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006246 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004741 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005877 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007417 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004079 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008823 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004019 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008227 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006885 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005529 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003775 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009069 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004635 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004949 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005883 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007026 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003886 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005433 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004393 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003602 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008823 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006118 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004019 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005123 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006246 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004741 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009948 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005158 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005877 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007417 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004330 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004079 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004949 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008227 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006885 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003775 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005883 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007026 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003886 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009069 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004635 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005529 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005433 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004197 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004258 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005803 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004827 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016401 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006254 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004255 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.007024 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.007876 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007961 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.012124 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.012331 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004701 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004746 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004565 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004648 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006496 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004409 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006865 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004369 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.005329 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.011210 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004347 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006950 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006316 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004656 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.007029 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005152 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004021 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004197 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004258 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005803 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004827 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009561 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012331 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004701 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005316 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004746 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004565 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.007024 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.007876 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007961 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.012124 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006496 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016401 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006254 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004255 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.011210 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004409 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006865 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004369 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005329 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004347 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006950 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006316 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004656 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.007029 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005152 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004021 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.004648 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199202
|
||
|
||
|
||
Printed all double excitations greater than 0.003570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2063 % / 1.1019 %
|
||
|
||
||T1||/||T2|| : 8.6857
|
||
|
||
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 | 15 | | 0.676308 |
|
||
| 7 2 | 1 1 | 7 | | -0.676308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.035957 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.035957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.198688
|
||
|
||
|
||
Printed all double excitations greater than 0.022875
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.721743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.721755 19.639946
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.740308697739323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1670 % / 0.6287 %
|
||
|
||
||T1||/||T2|| : 11.1659
|
||
|
||
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 | 15 | | 0.669303 |
|
||
| 6 3 | 2 1 | 16 | | -0.211149 |
|
||
| 7 2 | 1 1 | 7 | | 0.669303 |
|
||
| 7 2 | 2 1 | 8 | | -0.211149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004373 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004057 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005461 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004149 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005139 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004030 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005139 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004149 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003691 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004373 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009550 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005461 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005315 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004057 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003691 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004392 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003602 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009945 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005158 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004329 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006115 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005120 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006243 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004741 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005875 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007415 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004079 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008821 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004019 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008219 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006883 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005529 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003773 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009066 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004635 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004948 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005881 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007025 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003885 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005433 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004392 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003602 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008821 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006115 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004019 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005120 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006243 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004741 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009945 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005158 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005875 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007415 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004329 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004079 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004948 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008219 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006883 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003773 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005881 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007025 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003885 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009066 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004635 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005529 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005433 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004191 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004257 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005802 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004825 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016388 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006253 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004255 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.007016 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.007868 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007953 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.012113 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.012318 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004700 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004744 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004565 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004640 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006495 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004406 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006863 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004368 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.005328 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.011200 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004343 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006948 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006315 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004651 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.007023 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005147 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004018 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004191 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004257 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005802 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004825 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009550 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012318 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004700 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005315 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004744 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004565 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.007016 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.007868 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007953 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.012113 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006495 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016388 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006253 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004255 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.011200 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004406 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006863 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004368 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005328 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004343 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006948 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006315 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004651 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.007023 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005147 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004018 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.004640 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199203
|
||
|
||
|
||
Printed all double excitations greater than 0.003568
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.1321093206
|
||
Total MP2 energy: -108.4404066604
|
||
Total CC2 energy: -108.4417270035
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7324769 | 19.93171 | 160760.102 | 96.08 |
|
||
| ^1Ag | 2 | 0.7600082 | 20.68087 | 166802.509 | 97.07 |
|
||
| ^1Ag | 3 | 0.8171585 | 22.23601 | 179345.558 | 95.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6539518 | 17.79493 | 143525.821 | 99.38 |
|
||
| ^3Ag | 2 | 0.7180283 | 19.53854 | 157588.993 | 98.81 |
|
||
| ^3Ag | 3 | 0.8068984 | 21.95682 | 177093.731 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6281480 | 17.09278 | 137862.556 | 96.58 |
|
||
| ^1B3u | 2 | 0.7339665 | 19.97224 | 161087.027 | 96.41 |
|
||
| ^1B3u | 3 | 0.9069236 | 24.67865 | 199046.720 | 96.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5340200 | 14.53142 | 117203.834 | 99.23 |
|
||
| ^3B3u | 2 | 0.7165706 | 19.49888 | 157269.073 | 98.94 |
|
||
| ^3B3u | 3 | 0.8930732 | 24.30176 | 196006.906 | 98.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6281480 | 17.09278 | 137862.556 | 96.58 |
|
||
| ^1B2u | 2 | 0.7339665 | 19.97224 | 161087.027 | 96.41 |
|
||
| ^1B2u | 3 | 0.9069236 | 24.67865 | 199046.720 | 96.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5340200 | 14.53142 | 117203.834 | 99.23 |
|
||
| ^3B2u | 2 | 0.7165706 | 19.49888 | 157269.073 | 98.94 |
|
||
| ^3B2u | 3 | 0.8930732 | 24.30176 | 196006.906 | 98.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9261803 | 25.20265 | 203273.074 | 97.26 |
|
||
| ^1B1g | 2 | 0.9300731 | 25.30858 | 204127.442 | 97.35 |
|
||
| ^1B1g | 3 | 1.2354144 | 33.61734 | 271142.116 | 96.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9120989 | 24.81947 | 200182.558 | 99.20 |
|
||
| ^3B1g | 2 | 0.9314576 | 25.34625 | 204431.321 | 99.12 |
|
||
| ^3B1g | 3 | 1.2175632 | 33.13158 | 267224.229 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7114914 | 19.36067 | 156154.308 | 96.73 |
|
||
| ^1B1u | 2 | 0.7357953 | 20.02201 | 161488.405 | 95.88 |
|
||
| ^1B1u | 3 | 0.8162347 | 22.21088 | 179142.802 | 95.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6516524 | 17.73236 | 143021.174 | 99.45 |
|
||
| ^3B1u | 2 | 0.6976728 | 18.98464 | 153121.477 | 99.43 |
|
||
| ^3B1u | 3 | 0.7218478 | 19.64248 | 158427.286 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5878736 | 15.99685 | 129023.339 | 96.54 |
|
||
| ^1B2g | 2 | 0.7329449 | 19.94445 | 160862.812 | 96.68 |
|
||
| ^1B2g | 3 | 0.9568571 | 26.03741 | 210005.855 | 96.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5340961 | 14.53349 | 117220.535 | 99.16 |
|
||
| ^3B2g | 2 | 0.7256226 | 19.74519 | 159255.743 | 99.05 |
|
||
| ^3B2g | 3 | 0.9468082 | 25.76396 | 207800.387 | 98.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5878736 | 15.99685 | 129023.339 | 96.54 |
|
||
| ^1B3g | 2 | 0.7329449 | 19.94445 | 160862.812 | 96.68 |
|
||
| ^1B3g | 3 | 0.9568571 | 26.03741 | 210005.855 | 96.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5340961 | 14.53349 | 117220.535 | 99.16 |
|
||
| ^3B3g | 2 | 0.7256226 | 19.74519 | 159255.743 | 99.05 |
|
||
| ^3B3g | 3 | 0.9468082 | 25.76396 | 207800.387 | 98.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7583070 | 20.63458 | 166429.140 | 97.96 |
|
||
| ^1Au | 2 | 0.7663628 | 20.85379 | 168197.187 | 97.67 |
|
||
| ^1Au | 3 | 1.2361523 | 33.63741 | 271304.059 | 96.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7267246 | 19.77518 | 159497.616 | 99.42 |
|
||
| ^3Au | 2 | 0.7584406 | 20.63822 | 166458.469 | 99.25 |
|
||
| ^3Au | 3 | 1.2084464 | 32.88350 | 265223.322 | 99.04 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.7092500756
|
||
2 ^1Ag -107.6817188441
|
||
3 ^1Ag -107.6245685074
|
||
1 ^3Ag -107.7877752404
|
||
2 ^3Ag -107.7236987124
|
||
3 ^3Ag -107.6348285876
|
||
1 ^1B3u -107.8135789752
|
||
2 ^1B3u -107.7077604968
|
||
3 ^1B3u -107.5348034101
|
||
1 ^3B3u -107.9077070378
|
||
2 ^3B3u -107.7251563732
|
||
3 ^3B3u -107.5486538188
|
||
1 ^1B2u -107.8135789752
|
||
2 ^1B2u -107.7077604968
|
||
3 ^1B2u -107.5348034101
|
||
1 ^3B2u -107.9077070378
|
||
2 ^3B2u -107.7251563732
|
||
3 ^3B2u -107.5486538188
|
||
1 ^1B1g -107.5155467198
|
||
2 ^1B1g -107.5116539331
|
||
3 ^1B1g -107.2063126120
|
||
1 ^3B1g -107.5296281486
|
||
2 ^3B1g -107.5102693626
|
||
3 ^3B1g -107.2241638181
|
||
1 ^1B1u -107.7302356168
|
||
2 ^1B1u -107.7059316860
|
||
3 ^1B1u -107.6254923335
|
||
1 ^3B1u -107.7900745814
|
||
2 ^3B1u -107.7440542132
|
||
3 ^3B1u -107.7198791664
|
||
1 ^1B2g -107.8538534113
|
||
2 ^1B2g -107.7087820973
|
||
3 ^1B2g -107.4848699148
|
||
1 ^3B2g -107.9076309446
|
||
2 ^3B2g -107.7161044424
|
||
3 ^3B2g -107.4949187680
|
||
1 ^1B3g -107.8538534113
|
||
2 ^1B3g -107.7087820973
|
||
3 ^1B3g -107.4848699148
|
||
1 ^3B3g -107.9076309446
|
||
2 ^3B3g -107.7161044424
|
||
3 ^3B3g -107.4949187680
|
||
1 ^1Au -107.6834200386
|
||
2 ^1Au -107.6753642261
|
||
3 ^1Au -107.2055747425
|
||
1 ^3Au -107.7150023879
|
||
2 ^3Au -107.6832864079
|
||
3 ^3Au -107.2332806200
|
||
|
||
|
||
Total SCF energy: -108.1321093206
|
||
Total RSTAR energy: -108.4417270035
|
||
Total CCSD energy: -108.4524479972
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7324414 | 19.93074 | 160752.309 | 95.23 |
|
||
| ^1Ag | 2 | 0.7556201 | 20.56147 | 165839.435 | 95.87 |
|
||
| ^1Ag | 3 | 0.8198420 | 22.30904 | 179934.515 | 94.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6518146 | 17.73678 | 143056.762 | 99.21 |
|
||
| ^3Ag | 2 | 0.7173579 | 19.52030 | 157441.863 | 98.64 |
|
||
| ^3Ag | 3 | 0.8114220 | 22.07992 | 178086.541 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6239686 | 16.97905 | 136945.286 | 95.06 |
|
||
| ^1B3u | 2 | 0.7309064 | 19.88898 | 160415.415 | 95.37 |
|
||
| ^1B3u | 3 | 0.9021748 | 24.54942 | 198004.478 | 96.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5319075 | 14.47394 | 116740.210 | 99.02 |
|
||
| ^3B3u | 2 | 0.7133066 | 19.41006 | 156552.694 | 98.70 |
|
||
| ^3B3u | 3 | 0.8878537 | 24.15973 | 194861.366 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6239686 | 16.97905 | 136945.286 | 95.06 |
|
||
| ^1B2u | 2 | 0.7309064 | 19.88898 | 160415.415 | 95.37 |
|
||
| ^1B2u | 3 | 0.9021748 | 24.54942 | 198004.478 | 96.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5319075 | 14.47394 | 116740.210 | 99.02 |
|
||
| ^3B2u | 2 | 0.7133066 | 19.41006 | 156552.694 | 98.70 |
|
||
| ^3B2u | 3 | 0.8878537 | 24.15973 | 194861.366 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9193281 | 25.01619 | 201769.192 | 96.24 |
|
||
| ^1B1g | 2 | 0.9223676 | 25.09890 | 202436.296 | 96.22 |
|
||
| ^1B1g | 3 | 1.1708930 | 31.86162 | 256981.312 | 20.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9052716 | 24.63369 | 198684.153 | 98.93 |
|
||
| ^3B1g | 2 | 0.9238993 | 25.14058 | 202772.454 | 98.83 |
|
||
| ^3B1g | 3 | 1.1613033 | 31.60067 | 254876.611 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7075450 | 19.25328 | 155288.172 | 95.41 |
|
||
| ^1B1u | 2 | 0.7353680 | 20.01038 | 161394.619 | 94.87 |
|
||
| ^1B1u | 3 | 0.8190580 | 22.28770 | 179762.442 | 94.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6489699 | 17.65937 | 142432.420 | 99.29 |
|
||
| ^3B1u | 2 | 0.6926894 | 18.84904 | 152027.753 | 99.28 |
|
||
| ^3B1u | 3 | 0.7209450 | 19.61791 | 158229.133 | 98.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5849113 | 15.91625 | 128373.196 | 95.35 |
|
||
| ^1B2g | 2 | 0.7301604 | 19.86868 | 160251.693 | 95.49 |
|
||
| ^1B2g | 3 | 0.9530622 | 25.93414 | 209172.973 | 95.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5322483 | 14.48321 | 116814.996 | 98.98 |
|
||
| ^3B2g | 2 | 0.7221059 | 19.64950 | 158483.935 | 98.77 |
|
||
| ^3B2g | 3 | 0.9434360 | 25.67220 | 207060.265 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5849113 | 15.91625 | 128373.196 | 95.35 |
|
||
| ^1B3g | 2 | 0.7301604 | 19.86868 | 160251.693 | 95.49 |
|
||
| ^1B3g | 3 | 0.9530622 | 25.93414 | 209172.973 | 95.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5322483 | 14.48321 | 116814.996 | 98.98 |
|
||
| ^3B3g | 2 | 0.7221059 | 19.64950 | 158483.935 | 98.77 |
|
||
| ^3B3g | 3 | 0.9434360 | 25.67220 | 207060.265 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7543474 | 20.52684 | 165560.126 | 97.41 |
|
||
| ^1Au | 2 | 0.7595529 | 20.66848 | 166702.581 | 96.45 |
|
||
| ^1Au | 3 | 1.2273246 | 33.39720 | 269366.615 | 94.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7226809 | 19.66515 | 158610.120 | 99.31 |
|
||
| ^3Au | 2 | 0.7506629 | 20.42658 | 164751.457 | 98.93 |
|
||
| ^3Au | 3 | 1.1636421 | 31.66431 | 255389.923 | 56.64 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.7200065765
|
||
2 ^1Ag -107.6968279268
|
||
3 ^1Ag -107.6326060143
|
||
1 ^3Ag -107.8006334255
|
||
2 ^3Ag -107.7350900802
|
||
3 ^3Ag -107.6410260065
|
||
1 ^1B3u -107.8284793579
|
||
2 ^1B3u -107.7215415813
|
||
3 ^1B3u -107.5502732075
|
||
1 ^3B3u -107.9205404583
|
||
2 ^3B3u -107.7391414307
|
||
3 ^3B3u -107.5645942793
|
||
1 ^1B2u -107.8284793579
|
||
2 ^1B2u -107.7215415813
|
||
3 ^1B2u -107.5502732075
|
||
1 ^3B2u -107.9205404583
|
||
2 ^3B2u -107.7391414307
|
||
3 ^3B2u -107.5645942793
|
||
1 ^1B1g -107.5331199076
|
||
2 ^1B1g -107.5300803580
|
||
3 ^1B1g -107.2815549747
|
||
1 ^3B1g -107.5471763798
|
||
2 ^3B1g -107.5285487073
|
||
3 ^3B1g -107.2911447007
|
||
1 ^1B1u -107.7449030186
|
||
2 ^1B1u -107.7170799996
|
||
3 ^1B1u -107.6333900363
|
||
1 ^3B1u -107.8034781365
|
||
2 ^3B1u -107.7597585809
|
||
3 ^3B1u -107.7315030126
|
||
1 ^1B2g -107.8675366725
|
||
2 ^1B2g -107.7222875536
|
||
3 ^1B2g -107.4993857966
|
||
1 ^3B2g -107.9201997063
|
||
2 ^3B2g -107.7303420504
|
||
3 ^3B2g -107.5090120014
|
||
1 ^1B3g -107.8675366725
|
||
2 ^1B3g -107.7222875536
|
||
3 ^1B3g -107.4993857966
|
||
1 ^3B3g -107.9201997063
|
||
2 ^3B3g -107.7303420504
|
||
3 ^3B3g -107.5090120014
|
||
1 ^1Au -107.6981005535
|
||
2 ^1Au -107.6928951455
|
||
3 ^1Au -107.2251233811
|
||
1 ^3Au -107.7297671073
|
||
2 ^3Au -107.7017851188
|
||
3 ^3Au -107.2888058773
|
||
|
||
|
||
Total SCF energy: -108.1321093206
|
||
Total RSTAR energy: -108.4524479972
|
||
Total CC3 energy: -108.4620634561
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7306502 | 19.88200 | 160359.178 | 94.01 |
|
||
| ^1Ag | 2 | 0.7543032 | 20.52563 | 165550.419 | 95.13 |
|
||
| ^1Ag | 3 | 0.8178992 | 22.25617 | 179508.129 | 93.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6510595 | 17.71623 | 142891.050 | 99.04 |
|
||
| ^3Ag | 2 | 0.7167592 | 19.50401 | 157310.471 | 98.30 |
|
||
| ^3Ag | 3 | 0.8096555 | 22.03185 | 177698.851 | 97.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6234117 | 16.96390 | 136823.052 | 94.04 |
|
||
| ^1B3u | 2 | 0.7297730 | 19.85813 | 160166.659 | 94.30 |
|
||
| ^1B3u | 3 | 0.8983012 | 24.44402 | 197154.315 | 95.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5322762 | 14.48397 | 116821.117 | 98.84 |
|
||
| ^3B3u | 2 | 0.7127854 | 19.39588 | 156438.306 | 98.41 |
|
||
| ^3B3u | 3 | 0.8846812 | 24.07340 | 194165.081 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6234117 | 16.96390 | 136823.052 | 94.04 |
|
||
| ^1B2u | 2 | 0.7297730 | 19.85813 | 160166.659 | 94.30 |
|
||
| ^1B2u | 3 | 0.8983012 | 24.44402 | 197154.315 | 95.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5322762 | 14.48397 | 116821.117 | 98.84 |
|
||
| ^3B2u | 2 | 0.7127854 | 19.39588 | 156438.306 | 98.41 |
|
||
| ^3B2u | 3 | 0.8846812 | 24.07340 | 194165.081 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9160141 | 24.92601 | 201041.848 | 95.41 |
|
||
| ^1B1g | 2 | 0.9191096 | 25.01024 | 201721.235 | 95.33 |
|
||
| ^1B1g | 3 | 1.0854857 | 29.53757 | 238236.573 | 3.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9024726 | 24.55753 | 198069.833 | 98.67 |
|
||
| ^3B1g | 2 | 0.9207122 | 25.05385 | 202072.972 | 98.53 |
|
||
| ^3B1g | 3 | 1.0672781 | 29.04211 | 234240.468 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7063661 | 19.22120 | 155029.437 | 94.55 |
|
||
| ^1B1u | 2 | 0.7336385 | 19.96332 | 161015.040 | 93.62 |
|
||
| ^1B1u | 3 | 0.8179311 | 22.25704 | 179515.127 | 93.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6488498 | 17.65610 | 142406.077 | 99.16 |
|
||
| ^3B1u | 2 | 0.6917705 | 18.82403 | 151826.067 | 99.17 |
|
||
| ^3B1u | 3 | 0.7204382 | 19.60412 | 158117.904 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5841527 | 15.89560 | 128206.692 | 94.43 |
|
||
| ^1B2g | 2 | 0.7301355 | 19.86800 | 160246.209 | 94.52 |
|
||
| ^1B2g | 3 | 0.9486375 | 25.81374 | 208201.858 | 94.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5316169 | 14.46603 | 116676.429 | 98.80 |
|
||
| ^3B2g | 2 | 0.7224511 | 19.65890 | 158559.695 | 98.51 |
|
||
| ^3B2g | 3 | 0.9396895 | 25.57025 | 206237.996 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5841527 | 15.89560 | 128206.692 | 94.43 |
|
||
| ^1B3g | 2 | 0.7301355 | 19.86800 | 160246.209 | 94.52 |
|
||
| ^1B3g | 3 | 0.9486375 | 25.81374 | 208201.858 | 94.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5316169 | 14.46603 | 116676.429 | 98.80 |
|
||
| ^3B3g | 2 | 0.7224511 | 19.65890 | 158559.695 | 98.51 |
|
||
| ^3B3g | 3 | 0.9396895 | 25.57025 | 206237.996 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7523617 | 20.47280 | 165124.295 | 97.04 |
|
||
| ^1Au | 2 | 0.7566542 | 20.58961 | 166066.410 | 95.73 |
|
||
| ^1Au | 3 | 1.2231908 | 33.28471 | 268459.347 | 90.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7217548 | 19.63995 | 158406.858 | 99.20 |
|
||
| ^3Au | 2 | 0.7475642 | 20.34226 | 164071.378 | 98.69 |
|
||
| ^3Au | 3 | 1.0806100 | 29.40489 | 237166.482 | 13.57 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.7314132734
|
||
2 ^1Ag -107.7077602382
|
||
3 ^1Ag -107.6441642299
|
||
1 ^3Ag -107.8110039230
|
||
2 ^3Ag -107.7453042067
|
||
3 ^3Ag -107.6524079080
|
||
1 ^1B3u -107.8386517570
|
||
2 ^1B3u -107.7322904557
|
||
3 ^1B3u -107.5637622915
|
||
1 ^3B3u -107.9297872774
|
||
2 ^3B3u -107.7492780793
|
||
3 ^3B3u -107.5773822436
|
||
1 ^1B2u -107.8386517570
|
||
2 ^1B2u -107.7322904557
|
||
3 ^1B2u -107.5637622915
|
||
1 ^3B2u -107.9297872774
|
||
2 ^3B2u -107.7492780793
|
||
3 ^3B2u -107.5773822436
|
||
1 ^1B1g -107.5460493895
|
||
2 ^1B1g -107.5429538712
|
||
3 ^1B1g -107.3765777514
|
||
1 ^3B1g -107.5595908837
|
||
2 ^3B1g -107.5413512411
|
||
3 ^3B1g -107.3947853464
|
||
1 ^1B1u -107.7556973607
|
||
2 ^1B1u -107.7284249462
|
||
3 ^1B1u -107.6441323487
|
||
1 ^3B1u -107.8132136195
|
||
2 ^3B1u -107.7702929865
|
||
3 ^3B1u -107.7416252700
|
||
1 ^1B2g -107.8779107802
|
||
2 ^1B2g -107.7319279970
|
||
3 ^1B2g -107.5134259817
|
||
1 ^3B2g -107.9304465233
|
||
2 ^3B2g -107.7396123232
|
||
3 ^3B2g -107.5223739980
|
||
1 ^1B3g -107.8779107802
|
||
2 ^1B3g -107.7319279970
|
||
3 ^1B3g -107.5134259817
|
||
1 ^3B3g -107.9304465233
|
||
2 ^3B3g -107.7396123232
|
||
3 ^3B3g -107.5223739980
|
||
1 ^1Au -107.7097018014
|
||
2 ^1Au -107.7054092103
|
||
3 ^1Au -107.2388726562
|
||
1 ^3Au -107.7403086977
|
||
2 ^3Au -107.7144992465
|
||
3 ^3Au -107.3814534450
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 4716.126 989.077
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:34:30 2019
|
||
Host name : nazare077.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 hour 18 minutes 37 seconds
|
||
Total wall time used in DALTON: 16 minutes 29 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:34:30 2019
|
||
Host name : nazare077.cluster
|