16838 lines
723 KiB
Plaintext
16838 lines
723 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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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 09:08:50 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/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| 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-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.200
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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
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||
|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
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||
|
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.10000000 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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|
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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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||
|
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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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||
-----+----------------------------------------
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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
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||
-----+----------------------------------------
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||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.164190 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.164190
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 9.489449 0.000000 1.000000 0.000000
|
||
IC 9.489449 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 53256.94 MHz ( 1.776460 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 22.272727272727 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.693184 -1.339667 -0.490421
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.636431
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.636431
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.688804 -0.821373 -0.244149
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.380969
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.380969
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:08:50 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 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.663221801 2.48D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012799
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.926012325 3.59D-01 -2.63D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.002365
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.933369721 7.76D-02 -7.36D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.006607
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.933831675 1.44D-02 -4.62D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.006045
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.933849184 1.58D-03 -1.75D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.006137
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.933849385 1.10D-04 -2.01D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.006127
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.933849386 1.00D-05 -7.58D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.006128
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.933849386 1.15D-06 -1.05D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.006128
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.933849386 2.41D-07 -1.14D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.933849385538 2.41D-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 -15.70812910 -1.42343613 -0.62057671 0.82364261 0.88000956
|
||
1.77959841 2.72381722 3.84386159
|
||
|
||
2 B3u -0.58179576 0.88892462 1.81965949
|
||
|
||
3 B2u -0.58179576 0.88892462 1.81965949
|
||
|
||
4 B1g 1.77959841
|
||
|
||
5 B1u -15.70573395 -0.79569814 0.56668223 1.01917993 1.50652307
|
||
2.25496489 3.15508964 4.14410173
|
||
|
||
6 B2g 0.14132424 1.03684490 2.92100807
|
||
|
||
7 B3g 0.14132424 1.03684490 2.92100807
|
||
|
||
8 Au 2.25496489
|
||
|
||
E(LUMO) : 0.14132424 au (symmetry 7)
|
||
- E(HOMO) : -0.58179576 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.72312000 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.025 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.933849385538
|
||
@ Nuclear repulsion: 22.272727272727
|
||
@ Electronic energy: -131.206576658265
|
||
|
||
@ Final gradient norm: 0.000000240666
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:08:50 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 0.7071 -0.0039 -0.0121 -0.3316 -0.2703 0.0000 0.2617
|
||
2 N :s 0.0024 0.6630 0.2004 -1.3015 -1.2097 0.0000 0.7202
|
||
3 N :s 0.0004 -0.1786 0.2120 1.4046 1.6730 -0.0000 -0.9062
|
||
4 N :pz -0.0019 -0.2974 0.6718 0.4267 -0.6865 0.0000 -0.5501
|
||
5 N :pz 0.0013 0.0986 -0.0907 -0.8999 0.9124 0.0000 0.7569
|
||
6 N :dxx -0.0007 -0.0054 0.0026 -0.0554 -0.0885 -0.3314 0.3518
|
||
7 N :dyy -0.0007 -0.0054 0.0026 -0.0554 -0.0885 0.3314 0.3518
|
||
8 N :dzz -0.0005 0.0180 -0.0185 -0.1304 -0.0737 0.0000 -0.3250
|
||
|
||
Orbital 8
|
||
1 N :s 0.2844
|
||
2 N :s 2.4229
|
||
3 N :s -0.5299
|
||
4 N :pz -0.1753
|
||
5 N :pz 0.0934
|
||
6 N :dxx -0.5013
|
||
7 N :dyy -0.5013
|
||
8 N :dzz -0.5808
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6225 -0.9772 0.3767
|
||
2 N :px -0.0167 1.0738 -0.2250
|
||
3 N :dxz -0.0456 0.0999 0.5976
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6225 -0.9772 0.3767
|
||
2 N :py -0.0167 1.0738 -0.2250
|
||
3 N :dyz -0.0456 0.0999 0.5976
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6627
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7076 0.0048 0.0214 -0.1627 0.6688 -0.0000 0.0321
|
||
2 N :s 0.0025 0.6728 -0.3682 -0.4203 2.6865 -0.0000 0.2583
|
||
3 N :s -0.0013 0.0489 -2.8493 0.9738 -7.4520 0.0000 2.6890
|
||
4 N :pz -0.0026 0.3005 0.1964 -1.0464 -0.3823 -0.0000 -1.3704
|
||
5 N :pz 0.0018 -0.0390 2.1869 0.7744 2.8629 -0.0000 -0.9485
|
||
6 N :dxx -0.0006 0.0019 0.0009 -0.0071 0.1480 -0.3809 -0.2828
|
||
7 N :dyy -0.0006 0.0019 0.0009 -0.0071 0.1480 0.3809 -0.2828
|
||
8 N :dzz 0.0002 -0.0098 -0.0362 -0.1981 0.0372 -0.0000 0.7666
|
||
|
||
Orbital 8
|
||
1 N :s -0.0638
|
||
2 N :s 1.2596
|
||
3 N :s 2.7625
|
||
4 N :pz 0.5181
|
||
5 N :pz -1.3074
|
||
6 N :dxx -0.6369
|
||
7 N :dyy -0.6369
|
||
8 N :dzz -0.6969
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6417 1.0731 -0.2333
|
||
2 N :px 0.3286 -1.6130 -0.3173
|
||
3 N :dxz 0.0131 0.0460 1.0361
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6417 1.0731 -0.2333
|
||
2 N :py 0.3286 -1.6130 -0.3173
|
||
3 N :dyz 0.0131 0.0460 1.0361
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7618
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:08:50 2019
|
||
Host name : nazare077.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7081
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7057
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2652969186349878
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2650293707202138
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2714860326966857
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2724400571524654
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2724316676717820
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2724356621274779
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2724362075685605
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2724362069268693
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.272436206927
|
||
Final 2-norm of the CC vector function: 4.06927071D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9338493855
|
||
|
||
Total MP2 energy: -109.2652969186
|
||
|
||
Total CC2 energy: -109.2724362069
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.576
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9195048589 25.0209999998
|
||
2 1.0189741775 27.7276978443
|
||
3 1.0431045853 28.3843196419
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.352931347978071
|
||
@@ 1 2 -108.253462029416482
|
||
@@ 1 3 -108.229331621622364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5481 %
|
||
|
||
Double Excitation Contribution : 7.4519 %
|
||
|
||
||T1||/||T2|| : 3.5241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.940867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | -0.064393 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.134611 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.134610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.192404
|
||
|
||
Printed all double excitations greater than 0.054596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7477 %
|
||
|
||
Double Excitation Contribution : 4.2523 %
|
||
|
||
||T1||/||T2|| : 4.7452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.903380 |
|
||
| 2 2 | 1 1 | 11 | | 0.234779 |
|
||
| 3 3 | 1 1 | 13 | | 0.234779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 1 2 | 19 8 | 599 | -0.051235 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.091893 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.091893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195702
|
||
|
||
Printed all double excitations greater than 0.041242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8499 %
|
||
|
||
Double Excitation Contribution : 7.1501 %
|
||
|
||
||T1||/||T2|| : 3.6036
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.268016 |
|
||
| 1 1 | 2 2 | 7 | | 0.815111 |
|
||
| 2 2 | 1 1 | 11 | | -0.302971 |
|
||
| 3 3 | 1 1 | 13 | | -0.302971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.054657 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.054637 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.075838 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.095536 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.095537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.192717
|
||
|
||
Printed all double excitations greater than 0.053479
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.573
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8679906807 23.6192279038
|
||
2 0.9651168258 26.2621647543
|
||
3 0.9959981106 27.1024872608
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.404445526206260
|
||
@@ 1 2 -108.307319381128394
|
||
@@ 1 3 -108.276438096294655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3270 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5313 % / 1.1417 %
|
||
|
||
||T1||/||T2|| : 7.6664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.221474 |
|
||
| 5 5 | 1 1 | 15 | | 0.931020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.038616 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.052289 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.038616 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.052289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.198320
|
||
|
||
|
||
Printed all double excitations greater than 0.025869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4772 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6234 % / 0.8993 %
|
||
|
||
||T1||/||T2|| : 8.0417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.545196 |
|
||
| 1 1 | 2 2 | 7 | | 0.651384 |
|
||
| 2 2 | 1 1 | 11 | | 0.324241 |
|
||
| 3 3 | 1 1 | 13 | | 0.324241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.027874 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.027670 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.033031 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.027670 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.033031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.198471
|
||
|
||
|
||
Printed all double excitations greater than 0.024680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7751 % / 1.3748 %
|
||
|
||
||T1||/||T2|| : 6.7464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.800110 |
|
||
| 1 1 | 2 2 | 7 | | -0.525274 |
|
||
| 5 5 | 1 1 | 15 | | 0.229701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.030650 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.030650 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.036702 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.044236 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.036702 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.044236 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.041043 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.041043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.197838
|
||
|
||
|
||
Printed all double excitations greater than 0.029325
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5185919986 14.1116061210
|
||
2 1.0148445488 27.6153249303
|
||
3 1.0628062070 28.9204280406
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.753844208366559
|
||
@@ 2 2 -108.257591658143824
|
||
@@ 2 3 -108.209629999883049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7465 %
|
||
|
||
Double Excitation Contribution : 8.2535 %
|
||
|
||
||T1||/||T2|| : 3.3341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.950376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.065478 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.172053 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.137932 |
|
||
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.069599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.191569
|
||
|
||
Printed all double excitations greater than 0.057458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4680 %
|
||
|
||
Double Excitation Contribution : 6.5320 %
|
||
|
||
||T1||/||T2|| : 3.7828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.963913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.073274 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.079762 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.069329 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.087814 |
|
||
| 5 1 2 5 | 1 3 1 1 | 7 21 | 658 | -0.053083 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.092242 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.092102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.193358
|
||
|
||
Printed all double excitations greater than 0.051116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0966 %
|
||
|
||
Double Excitation Contribution : 1.9034 %
|
||
|
||
||T1||/||T2|| : 7.1790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.977821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.029615 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.048754 |
|
||
| 1 5 2 5 | 2 2 1 1 | 6 16 | 201 | 0.030007 |
|
||
| 4 1 1 3 | 1 1 2 1 | 2 6 | 297 | -0.028135 |
|
||
| 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.034852 |
|
||
| 6 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.030413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.198087
|
||
|
||
Printed all double excitations greater than 0.027592
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4175546267 11.3622393755
|
||
2 0.9900901228 26.9417227330
|
||
3 1.0200807578 27.7578094249
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.854881580237318
|
||
@@ 2 2 -108.282346084163208
|
||
@@ 2 3 -108.252355449156553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4351 % / 1.2515 %
|
||
|
||
||T1||/||T2|| : 7.6348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.983099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.030803 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.045954 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.045877 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.061635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5819 % / 1.2816 %
|
||
|
||
||T1||/||T2|| : 7.2570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.398303 |
|
||
| 1 2 | 2 1 | 6 | | -0.225360 |
|
||
| 2 1 | 1 2 | 3 | | -0.871631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | 0.036624 |
|
||
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | 0.028974 |
|
||
| 6 5 1 1 | 3 2 1 2 | 3 8 | (+) 459 | -0.027485 |
|
||
| 6 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.028608 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.041484 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.032566 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.035170 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.034025 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | 0.040328 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.039511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198128
|
||
|
||
|
||
Printed all double excitations greater than 0.027302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2075 % / 0.6219 %
|
||
|
||
||T1||/||T2|| : 10.9345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.895757 |
|
||
| 2 1 | 1 2 | 3 | | -0.421755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.019516 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.020251 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.018847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5185919986 14.1116061210
|
||
2 1.0148445488 27.6153249303
|
||
3 1.0628062070 28.9204280406
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.753844208366559
|
||
@@ 3 2 -108.257591658143795
|
||
@@ 3 3 -108.209629999883049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7465 %
|
||
|
||
Double Excitation Contribution : 8.2535 %
|
||
|
||
||T1||/||T2|| : 3.3341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.950376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.069599 |
|
||
| 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.065478 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.137932 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.172053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.191569
|
||
|
||
Printed all double excitations greater than 0.057458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4680 %
|
||
|
||
Double Excitation Contribution : 6.5320 %
|
||
|
||
||T1||/||T2|| : 3.7828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.963913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.087814 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.069329 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.079762 |
|
||
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.073274 |
|
||
| 8 1 2 5 | 1 3 1 1 | 7 21 | 658 | -0.053083 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.092102 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.092242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.193358
|
||
|
||
Printed all double excitations greater than 0.051116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0966 %
|
||
|
||
Double Excitation Contribution : 1.9034 %
|
||
|
||
||T1||/||T2|| : 7.1790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.977821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.029615 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.048754 |
|
||
| 1 5 3 5 | 1 2 1 1 | 6 16 | 201 | 0.030007 |
|
||
| 8 1 5 2 | 1 5 1 1 | 7 9 | 323 | -0.028135 |
|
||
| 5 6 3 2 | 3 3 1 1 | 10 15 | 571 | 0.030413 |
|
||
| 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | 0.034852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.198087
|
||
|
||
Printed all double excitations greater than 0.027592
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4175546267 11.3622393755
|
||
2 0.9900901228 26.9417227330
|
||
3 1.0200807578 27.7578094249
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.854881580237318
|
||
@@ 3 2 -108.282346084163208
|
||
@@ 3 3 -108.252355449156553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4351 % / 1.2515 %
|
||
|
||
||T1||/||T2|| : 7.6348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.983099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.030803 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.061635 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.045954 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.045877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5819 % / 1.2816 %
|
||
|
||
||T1||/||T2|| : 7.2570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | -0.398303 |
|
||
| 1 3 | 2 1 | 7 | | -0.225360 |
|
||
| 3 1 | 1 2 | 3 | | -0.871631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | 0.036624 |
|
||
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | 0.028974 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.034025 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.035170 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.041484 |
|
||
| 3 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.028608 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | 0.039511 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.040328 |
|
||
| 7 6 2 1 | 2 3 1 2 | 4 6 | (+) 745 | 0.027485 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.032566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198128
|
||
|
||
|
||
Printed all double excitations greater than 0.027302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2075 % / 0.6219 %
|
||
|
||
||T1||/||T2|| : 10.9345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.895757 |
|
||
| 3 1 | 1 2 | 3 | | -0.421755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.020251 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.019516 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | 0.018847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.672
|
||
Start vector guessed from diagonal
|
||
... selected element no.603
|
||
Start vector guessed from diagonal
|
||
... selected element no.669
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0590971669 28.8194999234
|
||
2 1.0631985398 28.9311039569
|
||
3 1.4331630880 38.9983514228
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.213339040055203
|
||
@@ 4 2 -108.209237667167017
|
||
@@ 4 3 -107.839273118936845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1432 %
|
||
|
||
Double Excitation Contribution : 6.8568 %
|
||
|
||
||T1||/||T2|| : 3.6857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.681884 |
|
||
| 3 2 | 1 1 | 3 | | 0.681844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.059103 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.080313 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.070235 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.092922 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.092927 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.080317 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.059108 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.070240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.193021
|
||
|
||
Printed all double excitations greater than 0.052371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8817 %
|
||
|
||
Double Excitation Contribution : 6.1183 %
|
||
|
||
||T1||/||T2|| : 3.9172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.684660 |
|
||
| 3 2 | 1 1 | 3 | | 0.684626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.059490 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.081097 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.063323 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.081096 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.081101 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.081101 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.059493 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.063327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.193785
|
||
|
||
Printed all double excitations greater than 0.049470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.2250 %
|
||
|
||
Double Excitation Contribution : 93.7750 %
|
||
|
||
||T1||/||T2|| : 0.2576
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.109294 |
|
||
| 2 3 | 2 1 | 6 | | -0.138485 |
|
||
| 3 2 | 1 1 | 3 | | -0.109288 |
|
||
| 3 2 | 2 1 | 4 | | -0.138475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.445673 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.519146 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.519181 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.445710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
Printed all single excitations greater than 0.049900
|
||
|
||
Printed all double excitations greater than 0.193675
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0410901379 28.3295037390
|
||
2 1.0631140747 28.9288055446
|
||
3 1.4347314730 39.0410293496
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.231346069047220
|
||
@@ 4 2 -108.209322132265612
|
||
@@ 4 3 -107.837704733940697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1967 % / 1.3145 %
|
||
|
||
||T1||/||T2|| : 8.0730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.701288 |
|
||
| 3 2 | 1 1 | 3 | | 0.701310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.026217 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.032903 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.031856 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.039029 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.039028 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.032902 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.026215 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.031854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.198483
|
||
|
||
|
||
Printed all double excitations greater than 0.024586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2092 % / 1.6370 %
|
||
|
||
||T1||/||T2|| : 7.2913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.700058 |
|
||
| 3 2 | 1 1 | 3 | | 0.700037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.034944 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.036143 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.047958 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.047959 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.034945 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.036142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.198145
|
||
|
||
|
||
Printed all double excitations greater than 0.027175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.0410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.0908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0368 % / 80.8724 %
|
||
|
||
||T1||/||T2|| : 0.4858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.191383 |
|
||
| 2 3 | 2 1 | 6 | | -0.242449 |
|
||
| 3 2 | 1 1 | 3 | | 0.191465 |
|
||
| 3 2 | 2 1 | 4 | | 0.242570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.370396 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.516595 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.516349 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.370188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.087386
|
||
|
||
|
||
Printed all double excitations greater than 0.179899
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3699118354 10.0658130781
|
||
2 0.5728018559 15.5867313772
|
||
3 0.7883442578 21.4519384878
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.902524371480325
|
||
@@ 5 2 -108.699634351020507
|
||
@@ 5 3 -108.484091949162078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0554 %
|
||
|
||
Double Excitation Contribution : 1.9446 %
|
||
|
||
||T1||/||T2|| : 7.1011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.696357 |
|
||
| 7 3 | 1 1 | 16 | | 0.696357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.033997 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.031126 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.031126 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.033997 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.033946 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.033310 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.033946 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.033310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.198046
|
||
|
||
Printed all double excitations greater than 0.027890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7863 %
|
||
|
||
Double Excitation Contribution : 2.2137 %
|
||
|
||
||T1||/||T2|| : 6.6463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.227332 |
|
||
| 5 1 | 2 2 | 8 | | 0.217098 |
|
||
| 6 2 | 1 1 | 13 | | 0.654582 |
|
||
| 7 3 | 1 1 | 16 | | 0.654582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.033114 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.030955 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.030955 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.033114 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.036106 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.036106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.197774
|
||
|
||
Printed all double excitations greater than 0.029757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1237 %
|
||
|
||
Double Excitation Contribution : 4.8763 %
|
||
|
||
||T1||/||T2|| : 4.4167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.950350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.061172 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.068333 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.097315 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.097315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.195063
|
||
|
||
Printed all double excitations greater than 0.044165
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2610902609 7.1046274024
|
||
2 0.3063799832 8.3370234377
|
||
3 0.7249088901 19.7257743249
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.011345946043704
|
||
@@ 5 2 -108.966056223705877
|
||
@@ 5 3 -108.547527316855934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1388 % / 0.2793 %
|
||
|
||
||T1||/||T2|| : 15.4328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.697032 |
|
||
| 7 3 | 1 1 | 16 | | 0.697032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004180 |
|
||
| 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.002716 |
|
||
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | 0.002716 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003482 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003482 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004180 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006753 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005641 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006753 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005641 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003503 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.005090 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | 0.002745 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003261 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.002710 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005212 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006859 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003552 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012207 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.004982 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010607 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003080 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.002973 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004843 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.002641 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003223 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003503 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.002710 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003552 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006842 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010607 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010352 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.005090 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012207 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.004982 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | 0.002745 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.003261 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005212 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006859 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011209 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.002706 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.002973 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003080 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003304 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005002 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003304 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.004843 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.002641 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003223 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005002 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003130 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003816 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005067 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004871 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004871 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009141 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003393 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009141 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004220 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003418 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002713 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.002793 |
|
||
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.003147 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.004998 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006475 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002981 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003834 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003349 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003922 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009104 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002592 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003906 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.008364 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009104 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002981 |
|
||
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.003192 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008092 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003688 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003130 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003816 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005067 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009141 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004871 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009141 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003393 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004220 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003418 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002713 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004871 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002793 |
|
||
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.003147 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003834 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.004998 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006475 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009104 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002981 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003906 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.008364 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003349 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003922 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.002592 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009104 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002981 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008092 |
|
||
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.003192 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003688 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.002710 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.002710 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006842 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.002706 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010352 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199581
|
||
|
||
|
||
Printed all double excitations greater than 0.002586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1089 % / 0.3322 %
|
||
|
||
||T1||/||T2|| : 15.0242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.699110 |
|
||
| 7 3 | 1 1 | 16 | | -0.699110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003790 |
|
||
| 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.002760 |
|
||
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | -0.002760 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003621 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003621 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003790 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006628 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005878 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.006628 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005878 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003580 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012132 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.002898 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | 0.002717 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003405 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.002996 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005419 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006888 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003463 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012409 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.005070 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.007392 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003163 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013177 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003056 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004570 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.002871 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003290 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003580 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.002996 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.003463 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.010296 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.007392 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006113 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012132 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012409 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | 0.005070 |
|
||
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | 0.003200 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.002898 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | -0.002717 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003405 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005419 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006888 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013177 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003200 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003056 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003163 |
|
||
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | -0.003200 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003299 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004867 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003299 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004570 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002871 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003290 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004867 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003162 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003874 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005125 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004658 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009174 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003515 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003371 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004440 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003562 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002695 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.002741 |
|
||
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.003093 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.005017 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006599 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002824 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003991 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.003391 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003277 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004299 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003870 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008817 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005205 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003944 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009366 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.002880 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003038 |
|
||
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.003285 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003973 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003647 |
|
||
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.002904 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003162 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.003874 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.005125 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003371 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.004658 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.009174 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003515 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.004440 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003562 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.002695 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.002741 |
|
||
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | 0.003093 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | -0.003991 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005205 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.005017 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006599 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.003391 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008817 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003038 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003973 |
|
||
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.002904 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.003944 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009366 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.002880 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003277 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004299 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002824 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003870 |
|
||
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | -0.003285 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.003647 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004635 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.004765 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004444 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.004773 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004635 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.004765 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.010296 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003200 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.006113 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004444 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.004773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.199558
|
||
|
||
|
||
Printed all double excitations greater than 0.002656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4662 % / 0.9690 %
|
||
|
||
||T1||/||T2|| : 8.2871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.975411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046953 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046953 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.034999 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.034999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.198560
|
||
|
||
|
||
Printed all double excitations greater than 0.023960
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3234317054 8.8010244019
|
||
2 0.8316405433 22.6300903496
|
||
3 1.0235399206 27.8519380334
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.949004501506124
|
||
@@ 6 2 -108.440795663579806
|
||
@@ 6 3 -108.248896286338493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4175 %
|
||
|
||
Double Excitation Contribution : 4.5825 %
|
||
|
||
||T1||/||T2|| : 4.5631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.969609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.060875 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.120489 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.097680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.195364
|
||
|
||
Printed all double excitations greater than 0.042814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4021 %
|
||
|
||
Double Excitation Contribution : 2.5979 %
|
||
|
||
||T1||/||T2|| : 6.1231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.968814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.043368 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.040303 |
|
||
| 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | -0.036817 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.048551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.197385
|
||
|
||
Printed all double excitations greater than 0.032236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3270 %
|
||
|
||
Double Excitation Contribution : 11.6730 %
|
||
|
||
||T1||/||T2|| : 2.7508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.903056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.234093 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.142800 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.094961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9485
|
||
|
||
Printed all single excitations greater than 0.187965
|
||
|
||
Printed all double excitations greater than 0.068332
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2750163985 7.4835768827
|
||
2 0.7846377552 21.3510794210
|
||
3 0.9918334136 26.9891600889
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.997419808460336
|
||
@@ 6 2 -108.487798451776385
|
||
@@ 6 3 -108.280602793357914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8404 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3549 % / 0.8047 %
|
||
|
||
||T1||/||T2|| : 9.2325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.986386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022931 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035939 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.047600 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.035857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198837
|
||
|
||
|
||
Printed all double excitations greater than 0.021537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1464 % / 0.4783 %
|
||
|
||
||T1||/||T2|| : 12.6120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.946422 |
|
||
| 5 2 | 2 1 | 8 | | -0.206389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.016701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.199374
|
||
|
||
|
||
Printed all double excitations greater than 0.015808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3404 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2382 % / 1.4214 %
|
||
|
||
||T1||/||T2|| : 7.6977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.226117 |
|
||
| 6 1 | 1 1 | 1 | | 0.935634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063310 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.044425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.198333
|
||
|
||
|
||
Printed all double excitations greater than 0.025765
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3234317054 8.8010244019
|
||
2 0.8316405433 22.6300903496
|
||
3 1.0235399206 27.8519380334
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.949004501506124
|
||
@@ 7 2 -108.440795663579806
|
||
@@ 7 3 -108.248896286338507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4175 %
|
||
|
||
Double Excitation Contribution : 4.5825 %
|
||
|
||
||T1||/||T2|| : 4.5631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.969609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.060875 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.097680 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.120489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.195364
|
||
|
||
Printed all double excitations greater than 0.042814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4021 %
|
||
|
||
Double Excitation Contribution : 2.5979 %
|
||
|
||
||T1||/||T2|| : 6.1231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.968814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | -0.036817 |
|
||
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.043368 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.040303 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.048551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.197385
|
||
|
||
Printed all double excitations greater than 0.032236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3270 %
|
||
|
||
Double Excitation Contribution : 11.6730 %
|
||
|
||
||T1||/||T2|| : 2.7508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.903056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.142800 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.234093 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.094961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9485
|
||
|
||
Printed all single excitations greater than 0.187965
|
||
|
||
Printed all double excitations greater than 0.068332
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2750163985 7.4835768827
|
||
2 0.7846377552 21.3510794210
|
||
3 0.9918334136 26.9891600889
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.997419808460336
|
||
@@ 7 2 -108.487798451776385
|
||
@@ 7 3 -108.280602793357914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8404 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3549 % / 0.8047 %
|
||
|
||
||T1||/||T2|| : 9.2325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.986386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022931 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.035857 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.047600 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198837
|
||
|
||
|
||
Printed all double excitations greater than 0.021537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1464 % / 0.4783 %
|
||
|
||
||T1||/||T2|| : 12.6120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.946422 |
|
||
| 5 3 | 2 1 | 9 | | -0.206389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.016701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.199374
|
||
|
||
|
||
Printed all double excitations greater than 0.015808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3404 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2382 % / 1.4214 %
|
||
|
||
||T1||/||T2|| : 7.6977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.226117 |
|
||
| 7 1 | 1 1 | 1 | | 0.935634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063310 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.044425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.198333
|
||
|
||
|
||
Printed all double excitations greater than 0.025765
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3476102893 9.4589571371
|
||
2 0.3699113839 10.0658007917
|
||
3 1.2111540466 32.9571781005
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.924825917641442
|
||
@@ 8 2 -108.902524822999283
|
||
@@ 8 3 -108.061282160289750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4684 %
|
||
|
||
Double Excitation Contribution : 1.5316 %
|
||
|
||
||T1||/||T2|| : 8.0183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.696881 |
|
||
| 7 2 | 1 1 | 3 | | 0.696884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007540 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.007541 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.005450 |
|
||
| 5 4 1 1 | 6 1 2 1 | 12 1 | 12 | -0.005451 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007230 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007230 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013180 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.011874 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013180 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.011874 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.009591 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.020607 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.017171 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.018603 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020945 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.009618 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.013884 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.006233 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.013332 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.006843 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.006843 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.013884 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.006233 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.009589 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.018601 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020946 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.020609 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.017171 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.009620 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.013333 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009771 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.006643 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009771 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.006643 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.006429 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007930 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.010598 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.019188 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.005733 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010057 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.019187 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009308 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.005567 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010058 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.005653 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006806 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006069 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.005802 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.010404 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.010404 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006806 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.018728 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.018728 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006069 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007501 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.005802 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.006429 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007931 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.010598 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.005733 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010058 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010057 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.019188 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.019188 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009304 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.005567 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.005653 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006805 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006069 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.005802 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.010404 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.010404 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006805 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.018727 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006069 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.005802 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.018727 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007501 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.007155 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.005956 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.016876 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.009619 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.014009 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.009379 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.005777 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006708 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.009590 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.010585 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.006884 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.016324 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.006811 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.004981 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.005598 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.009590 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.007156 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.009619 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.006811 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.006883 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.010585 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.005958 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.014009 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.005777 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006707 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.004981 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.016876 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.016325 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.005598 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.009380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.198463
|
||
|
||
Printed all double excitations greater than 0.004950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0554 %
|
||
|
||
Double Excitation Contribution : 1.9446 %
|
||
|
||
||T1||/||T2|| : 7.1011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.696347 |
|
||
| 7 2 | 1 1 | 3 | | 0.696367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.033951 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.033308 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.033952 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.033304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.198046
|
||
|
||
Printed all double excitations greater than 0.027890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9591 %
|
||
|
||
Double Excitation Contribution : 6.0409 %
|
||
|
||
||T1||/||T2|| : 3.9438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.681589 |
|
||
| 7 2 | 2 1 | 4 | | 0.681686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.073366 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.087165 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.087173 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.073359 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.050662 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.060274 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.060271 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.050659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.193865
|
||
|
||
Printed all double excitations greater than 0.049157
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3063799415 8.3370223036
|
||
2 0.3440086699 9.3609520891
|
||
3 1.1984974912 32.6127757069
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.966056265383287
|
||
@@ 8 2 -108.928427536994192
|
||
@@ 8 3 -108.073938715755872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1089 % / 0.3322 %
|
||
|
||
||T1||/||T2|| : 15.0244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.699104 |
|
||
| 7 2 | 1 1 | 3 | | 0.699117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003790 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003789 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.002760 |
|
||
| 5 4 1 1 | 6 1 2 1 | 12 1 | (-) 12 | 0.002760 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003621 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003620 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.006628 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005878 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.006627 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005878 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.002997 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.009112 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.007858 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010690 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.009345 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004994 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.002913 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006793 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003306 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.003200 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003305 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004994 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.002913 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.002998 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.010295 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010691 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.006113 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.009345 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.009112 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.007858 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006794 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004867 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003299 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004867 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003299 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003162 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003874 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005124 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009174 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.003371 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003515 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004440 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003562 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.002695 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.004658 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002741 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | (+) 241 | -0.003093 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.005017 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006599 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003038 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003974 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.002904 |
|
||
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003991 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005205 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003391 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003276 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004297 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004445 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003944 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.009366 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.002880 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008817 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002824 |
|
||
| 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.003285 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003647 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003870 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003163 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003874 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005125 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.004658 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.003371 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003515 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009175 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004436 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003562 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.002695 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002741 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | (+) 449 | -0.003093 |
|
||
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003991 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.005016 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006599 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003391 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002824 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003870 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005204 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003944 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.009366 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.002880 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003277 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004299 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008818 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003038 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.002904 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003974 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004444 |
|
||
| 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.003286 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003647 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.003462 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.002897 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.008321 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.003579 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004773 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005419 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.006887 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.004570 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.002872 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | 0.003291 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004635 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004765 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.003782 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.003720 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (+) 612 | 0.002717 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003405 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006243 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003342 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.003580 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.002794 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004634 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004764 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.003463 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004772 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.010296 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.006114 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003342 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.003783 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (+) 672 | 0.002717 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003405 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.003720 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.002897 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005418 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.006887 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.002871 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | 0.003290 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.008320 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.003200 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006243 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.002794 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.004570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.199558
|
||
|
||
|
||
Printed all double excitations greater than 0.002656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1344 % / 0.4678 %
|
||
|
||
||T1||/||T2|| : 12.8479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.700109 |
|
||
| 7 2 | 1 1 | 3 | | -0.700085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.016606 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.016589 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.016605 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.016589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199397
|
||
|
||
|
||
Printed all double excitations greater than 0.015520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2352 % / 1.2274 %
|
||
|
||
||T1||/||T2|| : 8.2082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.695850 |
|
||
| 7 2 | 2 1 | 4 | | 0.695848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.031304 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.038211 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.038213 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.031303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198532
|
||
|
||
|
||
Printed all double excitations greater than 0.024187
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2724362069268693
|
||
Iter. 1: Coupled cluster CCSD energy : -109.2475035171663080
|
||
Iter. 2: Coupled cluster CCSD energy : -109.2578920881818902
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2606999869040294
|
||
Iter. 4: Coupled cluster CCSD energy : -109.2616692447357849
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2618025642251069
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2618170964869648
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2618211912389370
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2618210109625778
|
||
Iter. 9: Coupled cluster CCSD energy : -109.2618209780541889
|
||
Iter. 10: Coupled cluster CCSD energy : -109.2618209326797540
|
||
Iter. 11: Coupled cluster CCSD energy : -109.2618209501991657
|
||
Iter. 12: Coupled cluster CCSD energy : -109.2618209520409351
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.261820952041
|
||
Final 2-norm of the CC vector function: 5.66990508D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9338493855
|
||
|
||
Total RSTAR energy: -109.2724362069
|
||
|
||
Total CCSD energy: -109.2618209520
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6470652461 17.6075410204
|
||
2 0.7676273638 20.8882031277
|
||
3 0.8243035191 22.4304397652
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.614755705944376
|
||
@@ 1 2 -108.494193588193781
|
||
@@ 1 3 -108.437517432893117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7949 %
|
||
|
||
Double Excitation Contribution : 99.2051 %
|
||
|
||
||T1||/||T2|| : 0.0895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.018514 |
|
||
| 2 2 | 1 1 | 11 | | 0.050615 |
|
||
| 2 2 | 2 1 | 12 | | -0.020664 |
|
||
| 3 3 | 1 1 | 13 | | 0.050614 |
|
||
| 3 3 | 2 1 | 14 | | -0.020663 |
|
||
| 5 5 | 1 1 | 15 | | -0.039212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.379156 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.379153 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.780884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.017831
|
||
|
||
Printed all double excitations greater than 0.199204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7784 %
|
||
|
||
Double Excitation Contribution : 97.2216 %
|
||
|
||
||T1||/||T2|| : 0.1691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.082922 |
|
||
| 5 5 | 1 1 | 15 | | -0.137732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.240232 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.240193 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.628995 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.628896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.033337
|
||
|
||
Printed all double excitations greater than 0.197202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7244 %
|
||
|
||
Double Excitation Contribution : 98.2756 %
|
||
|
||
||T1||/||T2|| : 0.1325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.030681 |
|
||
| 2 2 | 1 1 | 11 | | 0.065353 |
|
||
| 3 3 | 1 1 | 13 | | 0.065421 |
|
||
| 5 5 | 1 1 | 15 | | -0.079899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285678 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.263001 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285855 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.552842 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.271281 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.552897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.026263
|
||
|
||
Printed all double excitations greater than 0.198268
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8438897524 22.9634082822
|
||
2 0.8630923822 23.4859384218
|
||
3 0.9661751309 26.2909627021
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.417931199685924
|
||
@@ 1 2 -108.398728569801406
|
||
@@ 1 3 -108.295645821103022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1916 %
|
||
|
||
Double Excitation Contribution (+/-): 61.3239 % / 3.4845 %
|
||
|
||
||T1||/||T2|| : 0.7369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.122876 |
|
||
| 2 2 | 1 1 | 11 | | -0.327378 |
|
||
| 3 3 | 1 1 | 13 | | -0.327378 |
|
||
| 5 5 | 1 1 | 15 | | -0.328258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.766162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.118645
|
||
|
||
|
||
Printed all double excitations greater than 0.161007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1328 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4778 % / 2.3894 %
|
||
|
||
||T1||/||T2|| : 4.9858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.269891 |
|
||
| 5 5 | 1 1 | 15 | | 0.913194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.055602 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.055602 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.106014 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.064734 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.064734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.196095
|
||
|
||
|
||
Printed all double excitations greater than 0.039330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4868 % / 1.2933 %
|
||
|
||
||T1||/||T2|| : 7.4281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.613596 |
|
||
| 1 1 | 2 2 | 7 | | 0.592005 |
|
||
| 2 2 | 1 1 | 11 | | 0.312702 |
|
||
| 3 3 | 1 1 | 13 | | 0.312702 |
|
||
| 5 5 | 2 1 | 16 | | 0.217302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.030676 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.030676 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.037675 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.034192 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.029534 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.034192 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.029534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198212
|
||
|
||
|
||
Printed all double excitations greater than 0.026684
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4948956695 13.4667962059
|
||
2 0.7448656961 20.2688266402
|
||
3 0.8039757482 21.8772929786
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.766925282565964
|
||
@@ 2 2 -108.516955255985252
|
||
@@ 2 3 -108.457845203885242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.1407 %
|
||
|
||
Double Excitation Contribution : 19.8593 %
|
||
|
||
||T1||/||T2|| : 2.0088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.887579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.327743 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.161918 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.163353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.179043
|
||
|
||
Printed all double excitations greater than 0.089128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.2893 %
|
||
|
||
Double Excitation Contribution : 87.7107 %
|
||
|
||
||T1||/||T2|| : 0.3743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.070370 |
|
||
| 6 5 | 1 1 | 11 | | 0.339829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.551516 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.219103 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.679459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.070112
|
||
|
||
Printed all double excitations greater than 0.187308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0636 %
|
||
|
||
Double Excitation Contribution : 97.9364 %
|
||
|
||
||T1||/||T2|| : 0.1452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.043301 |
|
||
| 2 1 | 1 2 | 3 | | 0.068534 |
|
||
| 6 5 | 1 1 | 11 | | -0.112652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.454212 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.211317 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.815614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.028731
|
||
|
||
Printed all double excitations greater than 0.197926
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4100006192 11.1566843758
|
||
2 0.6602062702 17.9651264770
|
||
3 0.7284595275 19.8223920835
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.851820332825582
|
||
@@ 2 2 -108.601614681814496
|
||
@@ 2 3 -108.533361424566593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2232 % / 2.1490 %
|
||
|
||
||T1||/||T2|| : 6.4152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.979091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.031077 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.047641 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.033960 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.091176 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.049912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.197614
|
||
|
||
|
||
Printed all double excitations greater than 0.030804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0356 %
|
||
|
||
Double Excitation Contribution (+/-): 16.6342 % / 81.3302 %
|
||
|
||
||T1||/||T2|| : 0.1442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.031435 |
|
||
| 2 1 | 1 2 | 3 | | 0.114806 |
|
||
| 2 1 | 2 2 | 4 | | -0.039139 |
|
||
| 4 3 | 1 1 | 10 | | 0.031435 |
|
||
| 6 5 | 1 1 | 11 | | 0.052606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.587583 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.397016 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.646002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.028535
|
||
|
||
|
||
Printed all double excitations greater than 0.197954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5635 %
|
||
|
||
Double Excitation Contribution (+/-): 38.6314 % / 56.8052 %
|
||
|
||
||T1||/||T2|| : 0.2187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.208962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.605959 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.562774 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.465297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.042725
|
||
|
||
|
||
Printed all double excitations greater than 0.195383
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4948956695 13.4667962059
|
||
2 0.7448656961 20.2688266402
|
||
3 0.8039757482 21.8772929786
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.766925282565964
|
||
@@ 3 2 -108.516955255985252
|
||
@@ 3 3 -108.457845203885228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.1407 %
|
||
|
||
Double Excitation Contribution : 19.8593 %
|
||
|
||
||T1||/||T2|| : 2.0088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.887579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.161918 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.327743 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.163353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.179043
|
||
|
||
Printed all double excitations greater than 0.089128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.2893 %
|
||
|
||
Double Excitation Contribution : 87.7107 %
|
||
|
||
||T1||/||T2|| : 0.3743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.070370 |
|
||
| 7 5 | 1 1 | 11 | | 0.339829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.551516 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.679459 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.219103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.070112
|
||
|
||
Printed all double excitations greater than 0.187308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0636 %
|
||
|
||
Double Excitation Contribution : 97.9364 %
|
||
|
||
||T1||/||T2|| : 0.1452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.043301 |
|
||
| 3 1 | 1 2 | 3 | | 0.068534 |
|
||
| 7 5 | 1 1 | 11 | | -0.112652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.211317 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.454212 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.815614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.028731
|
||
|
||
Printed all double excitations greater than 0.197926
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4100006192 11.1566843758
|
||
2 0.6602062702 17.9651264770
|
||
3 0.7284595275 19.8223920835
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.851820332825582
|
||
@@ 3 2 -108.601614681814510
|
||
@@ 3 3 -108.533361424566593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2232 % / 2.1490 %
|
||
|
||
||T1||/||T2|| : 6.4152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.979091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.031077 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.091176 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.047641 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.033960 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.049912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.197614
|
||
|
||
|
||
Printed all double excitations greater than 0.030804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0356 %
|
||
|
||
Double Excitation Contribution (+/-): 16.6342 % / 81.3302 %
|
||
|
||
||T1||/||T2|| : 0.1442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | 0.031435 |
|
||
| 3 1 | 1 2 | 3 | | 0.114806 |
|
||
| 3 1 | 2 2 | 4 | | -0.039139 |
|
||
| 4 2 | 1 1 | 5 | | 0.031435 |
|
||
| 7 5 | 1 1 | 11 | | 0.052606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.587583 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.397016 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.646002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.028535
|
||
|
||
|
||
Printed all double excitations greater than 0.197954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5635 %
|
||
|
||
Double Excitation Contribution (+/-): 38.6314 % / 56.8052 %
|
||
|
||
||T1||/||T2|| : 0.2187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.208962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.562774 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.605959 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.465297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.042725
|
||
|
||
|
||
Printed all double excitations greater than 0.195383
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7171244933 19.5139501123
|
||
2 0.7485373871 20.3687384361
|
||
3 0.7989853817 21.7414981991
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.544696458787740
|
||
@@ 4 2 -108.513283564934127
|
||
@@ 4 3 -108.462835570357527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.491153 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.491150 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.491155 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.491154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2402 %
|
||
|
||
Double Excitation Contribution : 99.7598 %
|
||
|
||
||T1||/||T2|| : 0.0491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.042583 |
|
||
| 8 5 | 1 1 | 7 | | 0.020150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.344887 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.917632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.009801
|
||
|
||
Printed all double excitations greater than 0.199760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2977 %
|
||
|
||
Double Excitation Contribution : 99.7023 %
|
||
|
||
||T1||/||T2|| : 0.0546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.036577 |
|
||
| 2 3 | 2 1 | 6 | | 0.012083 |
|
||
| 3 2 | 1 1 | 3 | | -0.036577 |
|
||
| 3 2 | 2 1 | 4 | | 0.012083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.427064 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.546148 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.546148 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.427064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.010912
|
||
|
||
Printed all double excitations greater than 0.199702
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6473357524 17.6149018707
|
||
2 0.7061010720 19.2139875621
|
||
3 0.7204894249 19.6055145596
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.614485199668465
|
||
@@ 4 2 -108.555719880009164
|
||
@@ 4 3 -108.541331527162185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2739 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0540 % / 99.6721 %
|
||
|
||
||T1||/||T2|| : 0.0524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.035560 |
|
||
| 3 2 | 1 1 | 3 | | 0.035560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.477816 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.498896 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.498896 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.477816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.010468
|
||
|
||
|
||
Printed all double excitations greater than 0.199726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0247 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1426 % / 98.8327 %
|
||
|
||
||T1||/||T2|| : 0.1018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.068082 |
|
||
| 2 3 | 2 1 | 6 | | 0.022103 |
|
||
| 3 2 | 1 1 | 3 | | 0.068082 |
|
||
| 3 2 | 2 1 | 4 | | -0.022103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.461298 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.509734 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.509734 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.461298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.020246
|
||
|
||
|
||
Printed all double excitations greater than 0.198973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5850 % / 99.3565 %
|
||
|
||
||T1||/||T2|| : 0.0242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.015635 |
|
||
| 2 3 | 2 1 | 6 | | 0.006935 |
|
||
| 3 2 | 1 1 | 3 | | 0.015635 |
|
||
| 3 2 | 2 1 | 4 | | -0.006935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.346154 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.904970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.004838
|
||
|
||
|
||
Printed all double excitations greater than 0.199941
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3537233706 9.6253025408
|
||
2 0.5751570576 15.6508196760
|
||
3 0.7931941782 21.5839115348
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.908097581465597
|
||
@@ 5 2 -108.686663894421486
|
||
@@ 5 3 -108.468626773887905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6329 %
|
||
|
||
Double Excitation Contribution : 3.3671 %
|
||
|
||
||T1||/||T2|| : 5.3572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.690838 |
|
||
| 7 3 | 1 1 | 16 | | 0.690838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039620 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.039738 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.039738 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039620 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.060054 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.048089 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.060054 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.048089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196604
|
||
|
||
Printed all double excitations greater than 0.036699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0522 %
|
||
|
||
Double Excitation Contribution : 2.9478 %
|
||
|
||
||T1||/||T2|| : 5.7379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.240049 |
|
||
| 5 1 | 2 2 | 8 | | 0.232132 |
|
||
| 6 2 | 1 1 | 13 | | 0.645774 |
|
||
| 7 3 | 1 1 | 16 | | 0.645774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.040869 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.052093 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.040869 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.052093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.197030
|
||
|
||
Printed all double excitations greater than 0.034339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5313 %
|
||
|
||
Double Excitation Contribution : 6.4687 %
|
||
|
||
||T1||/||T2|| : 3.8025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.937370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.076508 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.066546 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.090260 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.090260 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.069859 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.053680 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.069859 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.053680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.193423
|
||
|
||
Printed all double excitations greater than 0.050867
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2383716728 6.4864231738
|
||
2 0.2911145772 7.9216306091
|
||
3 0.7171009633 19.5133098298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.023449279225204
|
||
@@ 5 2 -108.970706374850266
|
||
@@ 5 3 -108.544719988736546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1350 % / 0.3566 %
|
||
|
||
||T1||/||T2|| : 14.2275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.696534 |
|
||
| 7 3 | 1 1 | 16 | | 0.696534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004745 |
|
||
| 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.002920 |
|
||
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | 0.002920 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003709 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003709 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004745 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006928 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005689 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006928 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005689 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003322 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003381 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | 0.002872 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003312 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005882 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008097 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003482 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.002944 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008663 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.006771 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005603 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003461 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003653 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003322 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003482 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.002944 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006786 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.006771 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010173 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008663 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003381 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | 0.002872 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.003312 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005882 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008097 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011024 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003543 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005550 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003543 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005603 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003461 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003653 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005550 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003517 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004443 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.006019 |
|
||
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003447 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.006608 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003289 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.006608 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010935 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.004076 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010935 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005230 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003437 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003879 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002856 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004682 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003542 |
|
||
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.002948 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.004414 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006201 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003334 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003812 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003753 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004705 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.003213 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011240 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002929 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013438 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003091 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.003959 |
|
||
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.003018 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011240 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003334 |
|
||
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002900 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008003 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004843 |
|
||
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.002826 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003517 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004443 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.006019 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010935 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004682 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006608 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003289 |
|
||
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003447 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010935 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.004076 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005230 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003437 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003879 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.006608 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.002856 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003542 |
|
||
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.002948 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003812 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.004414 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006201 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011240 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003334 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013438 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003091 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.003959 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003753 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004705 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.002929 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.003213 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011240 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003334 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008003 |
|
||
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.003018 |
|
||
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002900 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004843 |
|
||
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.002826 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006786 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010173 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199508
|
||
|
||
|
||
Printed all double excitations greater than 0.002805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0819 % / 0.4534 %
|
||
|
||
||T1||/||T2|| : 13.6314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.698532 |
|
||
| 7 3 | 1 1 | 16 | | -0.698532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004475 |
|
||
| 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.003100 |
|
||
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | -0.003100 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.004073 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.004073 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004475 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006835 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005752 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.006835 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005752 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003979 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.013742 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003049 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003904 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003710 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.002952 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005678 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008092 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003869 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008202 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.010779 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014465 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002947 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005287 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003640 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003787 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003979 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.002952 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.003869 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.005200 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010779 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.003518 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.013742 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.008202 |
|
||
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | 0.003191 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003049 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003904 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003710 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005678 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008092 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014465 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.002947 |
|
||
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | -0.003191 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003450 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.005448 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003450 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005287 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003640 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003787 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005448 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003613 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004513 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005971 |
|
||
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003568 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.006411 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003303 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011142 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.004141 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003313 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005077 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.002931 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003766 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003900 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004802 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003427 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003975 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006057 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003212 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003838 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004034 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003427 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004967 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.003339 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003843 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011043 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.006278 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014048 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003086 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004030 |
|
||
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.003014 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003533 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.004160 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004773 |
|
||
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.003063 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003613 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004513 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.005971 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003313 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.004802 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.006411 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003303 |
|
||
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | -0.003568 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011142 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.004141 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005077 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.002931 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003766 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.003900 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.003427 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | -0.003838 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.006278 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.003975 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006057 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004034 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.011043 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003533 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.004160 |
|
||
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.003063 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.014048 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003086 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004030 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003427 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004967 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.003339 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003212 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003843 |
|
||
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.003014 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.004773 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004833 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006336 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.002945 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.003662 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.004472 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004424 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006892 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003368 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004833 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006336 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.002945 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.003662 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.005200 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.004472 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.003518 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004424 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006892 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199464
|
||
|
||
|
||
Printed all double excitations greater than 0.002927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0424 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2562 % / 2.7013 %
|
||
|
||
||T1||/||T2|| : 5.7281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.962090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.045411 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.045411 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.084118 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.084118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.197020
|
||
|
||
|
||
Printed all double excitations greater than 0.034395
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3211265321 8.7382974448
|
||
2 0.8052534168 21.9120601099
|
||
3 0.8628877378 23.4803697633
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.940694419948215
|
||
@@ 6 2 -108.456567535279859
|
||
@@ 6 3 -108.398933214241453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1333 %
|
||
|
||
Double Excitation Contribution : 5.8667 %
|
||
|
||
||T1||/||T2|| : 4.0057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.962860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.054367 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.152986 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.093949 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.057182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.194045
|
||
|
||
Printed all double excitations greater than 0.048443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7147 %
|
||
|
||
Double Excitation Contribution : 12.2853 %
|
||
|
||
||T1||/||T2|| : 2.6720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.887694 |
|
||
| 6 1 | 1 1 | 1 | | 0.236318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.244291 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.104763 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.107465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.187312
|
||
|
||
Printed all double excitations greater than 0.070101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.1045 %
|
||
|
||
Double Excitation Contribution : 54.8955 %
|
||
|
||
||T1||/||T2|| : 0.9064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | -0.362406 |
|
||
| 6 1 | 1 1 | 1 | | 0.540705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.514786 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.181710 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.441381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.134320
|
||
|
||
Printed all double excitations greater than 0.148183
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2703337113 7.3561544819
|
||
2 0.7636447410 20.7798304469
|
||
3 0.8166804447 22.2230053563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.991487240783115
|
||
@@ 6 2 -108.498176211054727
|
||
@@ 6 3 -108.445140507384494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2301 % / 1.0041 %
|
||
|
||
||T1||/||T2|| : 8.9455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.985331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022662 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033847 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.055025 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029343 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.022219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1853 % / 1.7945 %
|
||
|
||
||T1||/||T2|| : 7.0364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.938027 |
|
||
| 5 2 | 2 1 | 8 | | -0.216722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.079484 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.064060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.198010
|
||
|
||
|
||
Printed all double excitations greater than 0.028141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.7209 %
|
||
|
||
Double Excitation Contribution (+/-): 10.7526 % / 62.5265 %
|
||
|
||
||T1||/||T2|| : 0.6039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | -0.104913 |
|
||
| 6 1 | 1 1 | 1 | | 0.488249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.451366 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.317583 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.607587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.103385
|
||
|
||
|
||
Printed all double excitations greater than 0.171206
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3211265321 8.7382974448
|
||
2 0.8052534168 21.9120601099
|
||
3 0.8628877378 23.4803697633
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.940694419948215
|
||
@@ 7 2 -108.456567535279859
|
||
@@ 7 3 -108.398933214241467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1333 %
|
||
|
||
Double Excitation Contribution : 5.8667 %
|
||
|
||
||T1||/||T2|| : 4.0057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.962860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.054367 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.093949 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.152986 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.194045
|
||
|
||
Printed all double excitations greater than 0.048443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7147 %
|
||
|
||
Double Excitation Contribution : 12.2853 %
|
||
|
||
||T1||/||T2|| : 2.6720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.887694 |
|
||
| 7 1 | 1 1 | 1 | | 0.236318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.244291 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.107465 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.104763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.187312
|
||
|
||
Printed all double excitations greater than 0.070101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.1045 %
|
||
|
||
Double Excitation Contribution : 54.8955 %
|
||
|
||
||T1||/||T2|| : 0.9064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | -0.362406 |
|
||
| 7 1 | 1 1 | 1 | | 0.540705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.181710 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.514786 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.441381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.134320
|
||
|
||
Printed all double excitations greater than 0.148183
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2703337113 7.3561544819
|
||
2 0.7636447410 20.7798304469
|
||
3 0.8166804447 22.2230053563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.991487240783115
|
||
@@ 7 2 -108.498176211054727
|
||
@@ 7 3 -108.445140507384494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2301 % / 1.0041 %
|
||
|
||
||T1||/||T2|| : 8.9455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.985331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022662 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029343 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.055025 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033847 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.022219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1853 % / 1.7945 %
|
||
|
||
||T1||/||T2|| : 7.0364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.938027 |
|
||
| 5 3 | 2 1 | 9 | | -0.216722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.079484 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.064060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.198010
|
||
|
||
|
||
Printed all double excitations greater than 0.028141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.7209 %
|
||
|
||
Double Excitation Contribution (+/-): 10.7526 % / 62.5265 %
|
||
|
||
||T1||/||T2|| : 0.6039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | -0.104913 |
|
||
| 7 1 | 1 1 | 1 | | 0.488249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.317583 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.451366 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.607587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.103385
|
||
|
||
|
||
Printed all double excitations greater than 0.171206
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3364532368 9.1553582950
|
||
2 0.3537227576 9.6252858621
|
||
3 1.0056031933 27.3638548544
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.925367715249521
|
||
@@ 8 2 -108.908098194396814
|
||
@@ 8 3 -108.256217758788125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8892 %
|
||
|
||
Double Excitation Contribution : 2.1108 %
|
||
|
||
||T1||/||T2|| : 6.8099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.694524 |
|
||
| 7 2 | 1 1 | 3 | | 0.694523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008251 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008251 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007632 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007632 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.012983 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.011085 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.012983 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.011085 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012281 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007417 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.023086 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.016062 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.019952 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.021472 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013912 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016141 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.014869 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.006056 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.006056 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016141 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012282 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007417 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.019951 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.021472 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.023086 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.016062 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013912 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.014870 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.010449 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.006641 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.010449 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.006642 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.007032 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009284 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011660 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.021721 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007347 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.012999 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.021721 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009648 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005888 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007872 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.012998 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007183 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008224 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006764 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006009 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012637 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012637 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008225 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.022665 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.022665 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006764 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.010066 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006009 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.007032 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009284 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011660 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007347 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.012998 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.012999 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.021721 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.021721 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009648 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005888 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007872 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007183 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008225 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006764 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006009 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012638 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012638 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008225 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.022665 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006764 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006009 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.022665 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.010066 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.008161 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.006540 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007245 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020612 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007416 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013912 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015942 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.010614 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006834 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007530 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012281 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.005989 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.018293 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.009123 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.007343 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019340 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.012883 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012282 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.008161 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007417 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013912 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.009123 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.012883 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.005989 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.007343 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.018293 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.006540 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007245 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015942 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006834 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007530 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020612 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019340 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.010615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.197878
|
||
|
||
Printed all double excitations greater than 0.005811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6328 %
|
||
|
||
Double Excitation Contribution : 3.3672 %
|
||
|
||
||T1||/||T2|| : 5.3570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.690837 |
|
||
| 7 2 | 1 1 | 3 | | 0.690841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.060069 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.048088 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.060069 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.048088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196604
|
||
|
||
Printed all double excitations greater than 0.036700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0293 %
|
||
|
||
Double Excitation Contribution : 99.9707 %
|
||
|
||
||T1||/||T2|| : 0.0171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.011954 |
|
||
| 7 2 | 1 1 | 3 | | 0.011956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684403 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.003421
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2911138995 7.9216121674
|
||
2 0.3255794881 8.8594685418
|
||
3 0.8243207925 22.4309097964
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.970707052567477
|
||
@@ 8 2 -108.936241463932291
|
||
@@ 8 3 -108.437500159561282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0819 % / 0.4534 %
|
||
|
||
||T1||/||T2|| : 13.6312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.698534 |
|
||
| 7 2 | 1 1 | 3 | | 0.698531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004475 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004476 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.003100 |
|
||
| 5 4 1 1 | 6 1 2 1 | 12 1 | (-) 12 | 0.003100 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.004073 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.004073 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.006834 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005752 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.006834 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005752 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.002952 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.007497 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006897 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.011485 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008679 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004600 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007760 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004600 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.002952 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005201 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.011486 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003517 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008678 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.007497 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006897 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007760 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005448 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003451 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005448 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003451 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003613 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004513 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005971 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011143 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004804 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003302 |
|
||
| 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003569 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.003313 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.004141 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005072 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.002930 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003767 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003902 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006411 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003427 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.003974 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006057 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003533 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004159 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.003063 |
|
||
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.003014 |
|
||
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003838 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.006279 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.004034 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003428 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004964 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | 0.003339 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004423 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014045 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003085 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004029 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.011043 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003212 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004772 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003843 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003614 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004513 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005972 |
|
||
| 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003569 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003302 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006411 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.003312 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.004141 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011143 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005072 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.002930 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003767 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003902 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004804 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003428 |
|
||
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003838 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.003974 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006057 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.004034 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003212 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003843 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.006279 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014045 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003085 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004029 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003428 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004965 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | 0.003339 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.011043 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003533 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.003063 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004159 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004423 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.003014 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004772 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.003867 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003040 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.003903 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010073 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.003979 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002946 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.003664 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006892 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005679 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008094 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005290 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.003640 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | 0.003787 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004833 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006337 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006230 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.003760 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003711 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006497 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005681 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.003979 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004833 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006337 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.003867 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002946 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.003664 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006892 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005201 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.003760 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003517 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005681 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003711 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006230 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003039 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.003903 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005679 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008094 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.003640 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | 0.003787 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010073 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006497 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199464
|
||
|
||
|
||
Printed all double excitations greater than 0.002927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1031 % / 0.8233 %
|
||
|
||
||T1||/||T2|| : 10.3414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.698571 |
|
||
| 7 2 | 1 1 | 3 | | -0.698571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.030206 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.024280 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.030206 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.024279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199071
|
||
|
||
|
||
Printed all double excitations greater than 0.019250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4270 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3440 % / 98.2290 %
|
||
|
||
||T1||/||T2|| : 0.1203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | -0.063152 |
|
||
| 8 1 | 1 2 | 2 | | 0.101085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.690606 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.690602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.023891
|
||
|
||
|
||
Printed all double excitations greater than 0.198568
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2618209520409351
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2784494396154997
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2764322249245765
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2770071300427901
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2770501140719972
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2770611240001415
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2770682817144490
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2770705100944184
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2770710344045000
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2770710571474524
|
||
Iter. 10: Coupled cluster CC3 energy : -109.2770710631420172
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.277071063142
|
||
Final 2-norm of the CC vector function: 2.20432265D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9338493855
|
||
|
||
Total RSTAR energy: -109.2618209520
|
||
|
||
Total CC3 energy: -109.2770710631
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.824304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5754206937 15.6579935775
|
||
2 0.6509169119 17.7123501796
|
||
3 0.6535788884 17.7847862447
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.701650369483986
|
||
@@ 1 2 -108.626154151200922
|
||
@@ 1 3 -108.623492174706627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5315 %
|
||
|
||
Double Excitation Contribution : 99.4685 %
|
||
|
||
||T1||/||T2|| : 0.0731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.018592 |
|
||
| 2 2 | 1 1 | 11 | | 0.042557 |
|
||
| 2 2 | 2 1 | 12 | | -0.018271 |
|
||
| 3 3 | 1 1 | 13 | | 0.042553 |
|
||
| 3 3 | 2 1 | 14 | | -0.018271 |
|
||
| 5 5 | 1 1 | 15 | | -0.025558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.374000 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.374002 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.788054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.014580
|
||
|
||
Printed all double excitations greater than 0.199468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3113 %
|
||
|
||
Double Excitation Contribution : 99.6887 %
|
||
|
||
||T1||/||T2|| : 0.0559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | 0.049999 |
|
||
| 5 5 | 4 1 | 18 | | -0.020451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.649432 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.649432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9200
|
||
|
||
Printed all single excitations greater than 0.011160
|
||
|
||
Printed all double excitations greater than 0.199688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.282325 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.564679 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.282337 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.282297 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.564684 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.282372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 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
|
||
2 6.57079298D-01 1.05448522D-07 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 6.57079298D-01-1.05448522D-07 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.57937317
|
||
2 0.65707930
|
||
3 0.65707930
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 1.054485D-07
|
||
3 -1.054485D-07
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.653579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579373 15.765546
|
||
2 0.657079 17.880039
|
||
3 0.657088 17.880282
|
||
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= 0.657088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579300 15.763563
|
||
2 0.656968 17.877014
|
||
3 0.657012 17.878197
|
||
|
||
Converged root to diff. 0.000077 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.620059402651123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5422 %
|
||
|
||
Double Excitation Contribution : 99.4578 %
|
||
|
||
||T1||/||T2|| : 0.0738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.018551 |
|
||
| 2 2 | 1 1 | 11 | | 0.042926 |
|
||
| 2 2 | 2 1 | 12 | | -0.018388 |
|
||
| 3 3 | 1 1 | 13 | | 0.042927 |
|
||
| 3 3 | 2 1 | 14 | | -0.018388 |
|
||
| 5 5 | 1 1 | 15 | | -0.026256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.373971 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.373970 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.014727
|
||
|
||
Printed all double excitations greater than 0.199457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3198 %
|
||
|
||
Double Excitation Contribution : 99.6802 %
|
||
|
||
||T1||/||T2|| : 0.0566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | 0.050462 |
|
||
| 5 5 | 4 1 | 18 | | -0.021120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.648545 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.648547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9188
|
||
|
||
Printed all single excitations greater than 0.011310
|
||
|
||
Printed all double excitations greater than 0.199680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.282311 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.564614 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.282313 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.282292 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.564607 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.282325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.656968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579303 15.763631
|
||
2 0.656972 17.877121
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.620098922314781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5422 %
|
||
|
||
Double Excitation Contribution : 99.4578 %
|
||
|
||
||T1||/||T2|| : 0.0738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.018551 |
|
||
| 2 2 | 1 1 | 11 | | 0.042926 |
|
||
| 2 2 | 2 1 | 12 | | -0.018388 |
|
||
| 3 3 | 1 1 | 13 | | 0.042927 |
|
||
| 3 3 | 2 1 | 14 | | -0.018388 |
|
||
| 5 5 | 1 1 | 15 | | -0.026256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.373971 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.373970 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.014727
|
||
|
||
Printed all double excitations greater than 0.199457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3198 %
|
||
|
||
Double Excitation Contribution : 99.6802 %
|
||
|
||
||T1||/||T2|| : 0.0566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | 0.050462 |
|
||
| 5 5 | 4 1 | 18 | | -0.021120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.648545 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.648547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9188
|
||
|
||
Printed all single excitations greater than 0.011310
|
||
|
||
Printed all double excitations greater than 0.199680
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.579303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.580972 15.809058
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.580972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.580939 15.808155
|
||
|
||
Converged root to diff. 0.000033 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.696132029123348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5467 %
|
||
|
||
Double Excitation Contribution : 99.4533 %
|
||
|
||
||T1||/||T2|| : 0.0741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.018543 |
|
||
| 2 2 | 1 1 | 11 | | 0.043084 |
|
||
| 2 2 | 2 1 | 12 | | -0.018437 |
|
||
| 3 3 | 1 1 | 13 | | 0.043084 |
|
||
| 3 3 | 2 1 | 14 | | -0.018437 |
|
||
| 5 5 | 1 1 | 15 | | -0.026529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.374018 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.374018 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.014788
|
||
|
||
Printed all double excitations greater than 0.199453
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.966175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7555018249 20.5582504282
|
||
2 0.8566786084 23.3114107583
|
||
3 0.9607510095 26.1433648508
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.521569238260369
|
||
@@ 1 2 -108.420392454715710
|
||
@@ 1 3 -108.316320053597821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1290 %
|
||
|
||
Double Excitation Contribution (+/-): 89.7358 % / 4.1352 %
|
||
|
||
||T1||/||T2|| : 0.2555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.154227 |
|
||
| 2 2 | 2 1 | 12 | | 0.063951 |
|
||
| 3 3 | 1 1 | 13 | | -0.154227 |
|
||
| 3 3 | 2 1 | 14 | | 0.063951 |
|
||
| 5 5 | 1 1 | 15 | | -0.069256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.926459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
|
||
Printed all single excitations greater than 0.049514
|
||
|
||
|
||
Printed all double excitations greater than 0.193774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3630 % / 4.1919 %
|
||
|
||
||T1||/||T2|| : 4.5776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.270835 |
|
||
| 5 5 | 1 1 | 15 | | 0.904343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.079571 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.079571 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.095483 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.095483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.195392
|
||
|
||
|
||
Printed all double excitations greater than 0.042684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4704 % / 1.9141 %
|
||
|
||
||T1||/||T2|| : 6.3983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.554322 |
|
||
| 1 1 | 2 2 | 7 | | 0.622193 |
|
||
| 2 2 | 1 1 | 11 | | 0.326907 |
|
||
| 3 3 | 1 1 | 13 | | 0.326907 |
|
||
| 5 5 | 2 1 | 16 | | 0.229830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.055125 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.055125 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.034093 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.034779 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.034093 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.034779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.197601
|
||
|
||
|
||
Printed all double excitations greater than 0.030883
|
||
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= 0.960751
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.755686 20.563257
|
||
2 0.856668 23.311127
|
||
3 0.960747 26.143266
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.316323701279458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1482 %
|
||
|
||
Double Excitation Contribution (+/-): 89.7175 % / 4.1343 %
|
||
|
||
||T1||/||T2|| : 0.2559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.154500 |
|
||
| 2 2 | 2 1 | 12 | | 0.063994 |
|
||
| 3 3 | 1 1 | 13 | | -0.154500 |
|
||
| 3 3 | 2 1 | 14 | | 0.063994 |
|
||
| 5 5 | 1 1 | 15 | | -0.069325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.926361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
|
||
Printed all single excitations greater than 0.049591
|
||
|
||
|
||
Printed all double excitations greater than 0.193754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3632 % / 4.1921 %
|
||
|
||
||T1||/||T2|| : 4.5774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.270781 |
|
||
| 5 5 | 1 1 | 15 | | 0.904356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.079576 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.079576 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.095484 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.095484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.195392
|
||
|
||
|
||
Printed all double excitations greater than 0.042686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6157 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4705 % / 1.9138 %
|
||
|
||
||T1||/||T2|| : 6.3985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.554315 |
|
||
| 1 1 | 2 2 | 7 | | 0.622250 |
|
||
| 2 2 | 1 1 | 11 | | 0.326882 |
|
||
| 3 3 | 1 1 | 13 | | 0.326882 |
|
||
| 5 5 | 2 1 | 16 | | 0.229822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.055114 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.055114 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.034093 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.034781 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.034093 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.034781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.197601
|
||
|
||
|
||
Printed all double excitations greater than 0.030882
|
||
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= 0.856668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.759063 20.655146
|
||
2 0.856988 23.319825
|
||
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= 0.856988
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.759054 20.654909
|
||
2 0.856988 23.319840
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.420082692688965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5391 %
|
||
|
||
Double Excitation Contribution (+/-): 89.3453 % / 4.1156 %
|
||
|
||
||T1||/||T2|| : 0.2645
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.160213 |
|
||
| 2 2 | 2 1 | 12 | | 0.064471 |
|
||
| 3 3 | 1 1 | 13 | | -0.160213 |
|
||
| 3 3 | 2 1 | 14 | | 0.064471 |
|
||
| 5 5 | 1 1 | 15 | | -0.070333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.924406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.051143
|
||
|
||
|
||
Printed all double excitations greater than 0.193350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5466 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3642 % / 4.0893 %
|
||
|
||
||T1||/||T2|| : 4.6319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.270761 |
|
||
| 5 5 | 1 1 | 15 | | 0.904971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.078532 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.078532 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.093869 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.093869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.195496
|
||
|
||
|
||
Printed all double excitations greater than 0.042206
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.759054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.762012 20.735409
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.762012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.761928 20.733128
|
||
|
||
Converged root to diff. 0.000084 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.515142620878848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8847 %
|
||
|
||
Double Excitation Contribution (+/-): 89.0165 % / 4.0988 %
|
||
|
||
||T1||/||T2|| : 0.2719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.165115 |
|
||
| 2 2 | 2 1 | 12 | | 0.064873 |
|
||
| 3 3 | 1 1 | 13 | | -0.165115 |
|
||
| 3 3 | 2 1 | 14 | | 0.064873 |
|
||
| 5 5 | 1 1 | 15 | | -0.071137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.922677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
|
||
Printed all single excitations greater than 0.052477
|
||
|
||
|
||
Printed all double excitations greater than 0.192993
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.803976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4789600962 13.0331671983
|
||
2 0.6569509815 17.8765455640
|
||
3 0.7149208670 19.4539863923
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.798110966964103
|
||
@@ 2 2 -108.620120081668034
|
||
@@ 2 3 -108.562150196116832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.6168 %
|
||
|
||
Double Excitation Contribution : 33.3832 %
|
||
|
||
||T1||/||T2|| : 1.4126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.808503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.434643 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.207721 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.243973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.163238
|
||
|
||
Printed all double excitations greater than 0.115556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7039 %
|
||
|
||
Double Excitation Contribution : 77.2961 %
|
||
|
||
||T1||/||T2|| : 0.5420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.470285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.428454 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.274044 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.680620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.095297
|
||
|
||
Printed all double excitations greater than 0.175836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1706 %
|
||
|
||
Double Excitation Contribution : 97.8294 %
|
||
|
||
||T1||/||T2|| : 0.1490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.043850 |
|
||
| 6 5 | 1 1 | 11 | | -0.135265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.455195 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.237927 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.815679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.029466
|
||
|
||
Printed all double excitations greater than 0.197817
|
||
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= 0.714921
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479730 13.054116
|
||
2 0.659680 17.950797
|
||
3 0.717749 19.530934
|
||
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= 0.717749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479704 13.053415
|
||
2 0.659613 17.948990
|
||
3 0.717662 19.528588
|
||
|
||
Converged root to diff. 0.000086 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.559408628017380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.2264 %
|
||
|
||
Double Excitation Contribution : 32.7736 %
|
||
|
||
||T1||/||T2|| : 1.4322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.812243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.430397 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.205803 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.240916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.163983
|
||
|
||
Printed all double excitations greater than 0.114497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.1599 %
|
||
|
||
Double Excitation Contribution : 77.8401 %
|
||
|
||
||T1||/||T2|| : 0.5336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.464495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.434828 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.272374 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.681068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.094149
|
||
|
||
Printed all double excitations greater than 0.176454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1638 %
|
||
|
||
Double Excitation Contribution : 97.8362 %
|
||
|
||
||T1||/||T2|| : 0.1487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.044507 |
|
||
| 6 5 | 1 1 | 11 | | -0.134656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.455882 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.236820 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.815485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.029420
|
||
|
||
Printed all double excitations greater than 0.197824
|
||
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= 0.659613
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.480180 13.066373
|
||
2 0.661295 17.994741
|
||
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= 0.661295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.480166 13.065981
|
||
2 0.661256 17.993693
|
||
|
||
Converged root to diff. 0.000039 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.615814989636959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.5973 %
|
||
|
||
Double Excitation Contribution : 32.4027 %
|
||
|
||
||T1||/||T2|| : 1.4444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.814509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.427785 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.204706 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.238968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.164435
|
||
|
||
Printed all double excitations greater than 0.113847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.8333 %
|
||
|
||
Double Excitation Contribution : 78.1667 %
|
||
|
||
||T1||/||T2|| : 0.5285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.460978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.438589 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.271325 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.681355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.093452
|
||
|
||
Printed all double excitations greater than 0.176824
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.480166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481517 13.102741
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.481517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481508 13.102487
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.795563514029212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.6477 %
|
||
|
||
Double Excitation Contribution : 31.3523 %
|
||
|
||
||T1||/||T2|| : 1.4797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.820892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.420303 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.201509 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.233432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.165708
|
||
|
||
Printed all double excitations greater than 0.111986
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.728460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4072774962 11.0825844287
|
||
2 0.5722315167 15.5712116578
|
||
3 0.6281835909 17.0937450457
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.869793566959217
|
||
@@ 2 2 -108.704839546449477
|
||
@@ 2 3 -108.648887472265045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3449 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2675 % / 3.3876 %
|
||
|
||
||T1||/||T2|| : 5.1341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.972549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052606 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038866 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.124227 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.076708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.196311
|
||
|
||
|
||
Printed all double excitations greater than 0.038237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6779 %
|
||
|
||
Double Excitation Contribution (+/-): 21.1006 % / 77.2214 %
|
||
|
||
||T1||/||T2|| : 0.1306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.028528 |
|
||
| 2 1 | 1 2 | 3 | | 0.089423 |
|
||
| 2 1 | 2 2 | 4 | | -0.034884 |
|
||
| 4 3 | 1 1 | 10 | | 0.028528 |
|
||
| 6 5 | 1 1 | 11 | | 0.073646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.591555 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.449082 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.602448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.025907
|
||
|
||
|
||
Printed all double excitations greater than 0.198315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4616 %
|
||
|
||
Double Excitation Contribution (+/-): 35.3845 % / 55.1539 %
|
||
|
||
||T1||/||T2|| : 0.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.303784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.582856 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.512152 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.511904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.061519
|
||
|
||
|
||
Printed all double excitations greater than 0.190303
|
||
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= 0.628184
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407516 11.089077
|
||
2 0.575389 15.657131
|
||
3 0.631874 17.194172
|
||
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= 0.631874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407519 11.089160
|
||
2 0.575276 15.654054
|
||
3 0.631743 17.190607
|
||
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= 0.631743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407519 11.089156
|
||
2 0.575280 15.654161
|
||
3 0.631748 17.190733
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.645323212586646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2658 % / 3.3214 %
|
||
|
||
||T1||/||T2|| : 5.1843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.972902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052290 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038705 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.122676 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.075494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.196380
|
||
|
||
|
||
Printed all double excitations greater than 0.037880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6919 %
|
||
|
||
Double Excitation Contribution (+/-): 20.7848 % / 77.5234 %
|
||
|
||
||T1||/||T2|| : 0.1312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.028617 |
|
||
| 2 1 | 1 2 | 3 | | 0.090236 |
|
||
| 2 1 | 2 2 | 4 | | -0.034910 |
|
||
| 4 3 | 1 1 | 10 | | 0.028617 |
|
||
| 6 5 | 1 1 | 11 | | 0.073485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.591141 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.445639 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.606002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.026014
|
||
|
||
|
||
Printed all double excitations greater than 0.198301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.1341 %
|
||
|
||
Double Excitation Contribution (+/-): 35.6508 % / 55.2151 %
|
||
|
||
||T1||/||T2|| : 0.3171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.298458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.584933 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.515476 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.509171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.060445
|
||
|
||
|
||
Printed all double excitations greater than 0.190647
|
||
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= 0.575280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407639 11.092417
|
||
2 0.576964 15.699988
|
||
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= 0.576964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407642 11.092499
|
||
2 0.576915 15.698667
|
||
|
||
Converged root to diff. 0.000049 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.700155660585935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4471 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2651 % / 3.2878 %
|
||
|
||
||T1||/||T2|| : 5.2102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.973081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052152 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038644 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.121876 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.074853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.196415
|
||
|
||
|
||
Printed all double excitations greater than 0.037698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6992 %
|
||
|
||
Double Excitation Contribution (+/-): 20.6264 % / 77.6745 %
|
||
|
||
||T1||/||T2|| : 0.1315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.028662 |
|
||
| 2 1 | 1 2 | 3 | | 0.090690 |
|
||
| 2 1 | 2 2 | 4 | | -0.034946 |
|
||
| 4 3 | 1 1 | 10 | | 0.028662 |
|
||
| 6 5 | 1 1 | 11 | | 0.073339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.591145 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.443900 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.607681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.026070
|
||
|
||
|
||
Printed all double excitations greater than 0.198294
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.407642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408012 11.102579
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.408012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408013 11.102594
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.869058224587576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5420 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2628 % / 3.1952 %
|
||
|
||
||T1||/||T2|| : 5.2838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.973572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051657 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038436 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.119680 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.073102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.196512
|
||
|
||
|
||
Printed all double excitations greater than 0.037192
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.803976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4789600962 13.0331671983
|
||
2 0.6569509815 17.8765455640
|
||
3 0.7149208670 19.4539863923
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.798110966964117
|
||
@@ 3 2 -108.620120081668034
|
||
@@ 3 3 -108.562150196116832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.6168 %
|
||
|
||
Double Excitation Contribution : 33.3832 %
|
||
|
||
||T1||/||T2|| : 1.4126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.808503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.207721 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.434643 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.243973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.163238
|
||
|
||
Printed all double excitations greater than 0.115556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7039 %
|
||
|
||
Double Excitation Contribution : 77.2961 %
|
||
|
||
||T1||/||T2|| : 0.5420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.470285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.428454 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.680620 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.274044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.095297
|
||
|
||
Printed all double excitations greater than 0.175836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1706 %
|
||
|
||
Double Excitation Contribution : 97.8294 %
|
||
|
||
||T1||/||T2|| : 0.1490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.043850 |
|
||
| 7 5 | 1 1 | 11 | | -0.135265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.237927 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.455195 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.815679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.029466
|
||
|
||
Printed all double excitations greater than 0.197817
|
||
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= 0.714921
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479730 13.054116
|
||
2 0.659680 17.950797
|
||
3 0.717749 19.530934
|
||
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= 0.717749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479704 13.053415
|
||
2 0.659613 17.948990
|
||
3 0.717662 19.528588
|
||
|
||
Converged root to diff. 0.000086 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.559408628017380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.2264 %
|
||
|
||
Double Excitation Contribution : 32.7736 %
|
||
|
||
||T1||/||T2|| : 1.4322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.812243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.205803 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.430397 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.240916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.163983
|
||
|
||
Printed all double excitations greater than 0.114497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.1599 %
|
||
|
||
Double Excitation Contribution : 77.8401 %
|
||
|
||
||T1||/||T2|| : 0.5336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.464495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.434828 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.681068 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.272374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.094149
|
||
|
||
Printed all double excitations greater than 0.176454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1638 %
|
||
|
||
Double Excitation Contribution : 97.8362 %
|
||
|
||
||T1||/||T2|| : 0.1487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.044507 |
|
||
| 7 5 | 1 1 | 11 | | -0.134656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.236820 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.455882 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.815485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.029420
|
||
|
||
Printed all double excitations greater than 0.197824
|
||
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= 0.659613
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.480180 13.066373
|
||
2 0.661295 17.994741
|
||
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= 0.661295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.480166 13.065981
|
||
2 0.661256 17.993693
|
||
|
||
Converged root to diff. 0.000039 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.615814989636959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.5973 %
|
||
|
||
Double Excitation Contribution : 32.4027 %
|
||
|
||
||T1||/||T2|| : 1.4444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.814509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.204706 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.427785 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.238968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.164435
|
||
|
||
Printed all double excitations greater than 0.113847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.8333 %
|
||
|
||
Double Excitation Contribution : 78.1667 %
|
||
|
||
||T1||/||T2|| : 0.5285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.460978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.438589 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.681355 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.271325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.093452
|
||
|
||
Printed all double excitations greater than 0.176824
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.480166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481517 13.102741
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.481517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481508 13.102487
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.795563514029212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.6477 %
|
||
|
||
Double Excitation Contribution : 31.3523 %
|
||
|
||
||T1||/||T2|| : 1.4797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.820892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.201509 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.420303 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.233432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.165708
|
||
|
||
Printed all double excitations greater than 0.111986
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.728460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4072774962 11.0825844287
|
||
2 0.5722315167 15.5712116578
|
||
3 0.6281835909 17.0937450457
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.869793566959217
|
||
@@ 3 2 -108.704839546449477
|
||
@@ 3 3 -108.648887472265045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3449 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2675 % / 3.3876 %
|
||
|
||
||T1||/||T2|| : 5.1341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.972549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.124227 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.052606 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038866 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.076708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.196311
|
||
|
||
|
||
Printed all double excitations greater than 0.038237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6779 %
|
||
|
||
Double Excitation Contribution (+/-): 21.1006 % / 77.2214 %
|
||
|
||
||T1||/||T2|| : 0.1306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | 0.028528 |
|
||
| 3 1 | 1 2 | 3 | | 0.089423 |
|
||
| 3 1 | 2 2 | 4 | | -0.034884 |
|
||
| 4 2 | 1 1 | 5 | | 0.028528 |
|
||
| 7 5 | 1 1 | 11 | | 0.073646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.591555 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.449082 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.602448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.025907
|
||
|
||
|
||
Printed all double excitations greater than 0.198315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4616 %
|
||
|
||
Double Excitation Contribution (+/-): 35.3845 % / 55.1539 %
|
||
|
||
||T1||/||T2|| : 0.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.303784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.512152 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.582856 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.511904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.061519
|
||
|
||
|
||
Printed all double excitations greater than 0.190303
|
||
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= 0.628184
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407516 11.089077
|
||
2 0.575389 15.657131
|
||
3 0.631874 17.194172
|
||
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= 0.631874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407519 11.089160
|
||
2 0.575276 15.654054
|
||
3 0.631743 17.190607
|
||
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= 0.631743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407519 11.089156
|
||
2 0.575280 15.654161
|
||
3 0.631748 17.190733
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.645323212586646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2658 % / 3.3214 %
|
||
|
||
||T1||/||T2|| : 5.1843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.972902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.122676 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.052290 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038705 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.075494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.196380
|
||
|
||
|
||
Printed all double excitations greater than 0.037880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6919 %
|
||
|
||
Double Excitation Contribution (+/-): 20.7848 % / 77.5234 %
|
||
|
||
||T1||/||T2|| : 0.1312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | 0.028617 |
|
||
| 3 1 | 1 2 | 3 | | 0.090236 |
|
||
| 3 1 | 2 2 | 4 | | -0.034910 |
|
||
| 4 2 | 1 1 | 5 | | 0.028617 |
|
||
| 7 5 | 1 1 | 11 | | 0.073485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.591141 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.445639 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.606002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.026014
|
||
|
||
|
||
Printed all double excitations greater than 0.198301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.1341 %
|
||
|
||
Double Excitation Contribution (+/-): 35.6508 % / 55.2151 %
|
||
|
||
||T1||/||T2|| : 0.3171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.298458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.515476 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.584933 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.509171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.060445
|
||
|
||
|
||
Printed all double excitations greater than 0.190647
|
||
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= 0.575280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407639 11.092417
|
||
2 0.576964 15.699988
|
||
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= 0.576964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407642 11.092499
|
||
2 0.576915 15.698667
|
||
|
||
Converged root to diff. 0.000049 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.700155660585935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4471 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2651 % / 3.2878 %
|
||
|
||
||T1||/||T2|| : 5.2102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.973081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.121876 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.052152 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038644 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.074853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.196415
|
||
|
||
|
||
Printed all double excitations greater than 0.037698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6992 %
|
||
|
||
Double Excitation Contribution (+/-): 20.6264 % / 77.6745 %
|
||
|
||
||T1||/||T2|| : 0.1315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | 0.028662 |
|
||
| 3 1 | 1 2 | 3 | | 0.090690 |
|
||
| 3 1 | 2 2 | 4 | | -0.034946 |
|
||
| 4 2 | 1 1 | 5 | | 0.028662 |
|
||
| 7 5 | 1 1 | 11 | | 0.073339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.591145 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.443900 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.607681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.026070
|
||
|
||
|
||
Printed all double excitations greater than 0.198294
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.407642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408012 11.102579
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.408012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408013 11.102594
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.869058224587576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5420 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2628 % / 3.1952 %
|
||
|
||
||T1||/||T2|| : 5.2838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.973572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.119680 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051657 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038436 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.073102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.196512
|
||
|
||
|
||
Printed all double excitations greater than 0.037192
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.798985
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6518895467 17.7388169184
|
||
2 0.6541208011 17.7995324396
|
||
3 0.7241765017 19.7058450233
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.625181516417825
|
||
@@ 4 2 -108.622950261999463
|
||
@@ 4 3 -108.552894561451822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1611 %
|
||
|
||
Double Excitation Contribution : 99.8389 %
|
||
|
||
||T1||/||T2|| : 0.0402
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.035942 |
|
||
| 8 5 | 1 1 | 7 | | 0.014758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.277073 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.932146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.008028
|
||
|
||
Printed all double excitations greater than 0.199839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.491595 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.491594 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.491594 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.491593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0166 %
|
||
|
||
Double Excitation Contribution : 99.9834 %
|
||
|
||
||T1||/||T2|| : 0.0129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.006000 |
|
||
| 3 2 | 1 1 | 3 | | -0.006000 |
|
||
| 8 5 | 1 1 | 7 | | 0.008595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.511313 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.454487 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.454487 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.511313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.002577
|
||
|
||
Printed all double excitations greater than 0.199983
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.724177
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.654643 17.813732
|
||
2 0.655674 17.841803
|
||
3 0.726188 19.760582
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.726188
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.654571 17.811778
|
||
2 0.655633 17.840688
|
||
3 0.726135 19.759151
|
||
|
||
Converged root to diff. 0.000053 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.550935618948969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1631 %
|
||
|
||
Double Excitation Contribution : 99.8369 %
|
||
|
||
||T1||/||T2|| : 0.0404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.036096 |
|
||
| 8 5 | 1 1 | 7 | | 0.014976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.280696 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.931621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.008078
|
||
|
||
Printed all double excitations greater than 0.199837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.491582 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.491582 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.491582 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.491581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0175 %
|
||
|
||
Double Excitation Contribution : 99.9825 %
|
||
|
||
||T1||/||T2|| : 0.0132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.006501 |
|
||
| 3 2 | 1 1 | 3 | | -0.006501 |
|
||
| 8 5 | 1 1 | 7 | | 0.008346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.509812 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.457240 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.457240 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.509812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.002649
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
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= 0.655633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.657018 17.878376
|
||
2 0.657039 17.878941
|
||
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= 0.657039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656971 17.877081
|
||
2 0.657012 17.878193
|
||
|
||
Converged root to diff. 0.000028 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.620059549473297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1649 %
|
||
|
||
Double Excitation Contribution : 99.8351 %
|
||
|
||
||T1||/||T2|| : 0.0406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.036235 |
|
||
| 8 5 | 1 1 | 7 | | 0.015160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.283764 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.931181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.008122
|
||
|
||
Printed all double excitations greater than 0.199835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.491572 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.491568 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.491565 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.491561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.656971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656973 17.877144
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.620098087388442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1649 %
|
||
|
||
Double Excitation Contribution : 99.8351 %
|
||
|
||
||T1||/||T2|| : 0.0406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.036235 |
|
||
| 8 5 | 1 1 | 7 | | 0.015160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.283764 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.931181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.008122
|
||
|
||
Printed all double excitations greater than 0.199835
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.720489
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5814291911 15.8214931108
|
||
2 0.6202752779 16.8785489016
|
||
3 0.6400419497 17.4164274033
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.695641872008991
|
||
@@ 4 2 -108.656795785288253
|
||
@@ 4 3 -108.637029113458269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0531 % / 99.7449 %
|
||
|
||
||T1||/||T2|| : 0.0450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.030327 |
|
||
| 2 3 | 2 1 | 6 | | -0.009227 |
|
||
| 3 2 | 1 1 | 3 | | 0.030327 |
|
||
| 3 2 | 2 1 | 4 | | -0.009227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.480860 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.497379 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.497379 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.480860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.008990
|
||
|
||
|
||
Printed all double excitations greater than 0.199798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3815 % / 99.5014 %
|
||
|
||
||T1||/||T2|| : 0.0342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.023436 |
|
||
| 3 2 | 1 1 | 3 | | -0.023436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.800649 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.280889 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.250099 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.250099 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.280889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.006846
|
||
|
||
|
||
Printed all double excitations greater than 0.199883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2644 % / 99.1600 %
|
||
|
||
||T1||/||T2|| : 0.0761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.050135 |
|
||
| 2 3 | 2 1 | 6 | | 0.019093 |
|
||
| 3 2 | 1 1 | 3 | | 0.050135 |
|
||
| 3 2 | 2 1 | 4 | | -0.019093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.230200 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.386307 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.413631 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.451965 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.451965 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.413631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.015174
|
||
|
||
|
||
Printed all double excitations greater than 0.199424
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.640042
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583149 15.868293
|
||
2 0.623227 16.958872
|
||
3 0.641938 17.468017
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.641938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583109 15.867215
|
||
2 0.623160 16.957040
|
||
3 0.641894 17.466838
|
||
|
||
Converged root to diff. 0.000043 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.635176564811118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0530 % / 99.7437 %
|
||
|
||
||T1||/||T2|| : 0.0451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.030425 |
|
||
| 2 3 | 2 1 | 6 | | -0.009224 |
|
||
| 3 2 | 1 1 | 3 | | 0.030425 |
|
||
| 3 2 | 2 1 | 4 | | -0.009224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.480819 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.497370 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.497370 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.480819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.009016
|
||
|
||
|
||
Printed all double excitations greater than 0.199797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3809 % / 99.4954 %
|
||
|
||
||T1||/||T2|| : 0.0352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.024049 |
|
||
| 3 2 | 1 1 | 3 | | -0.024049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.795103 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.283976 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.254862 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.254862 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.283976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.007032
|
||
|
||
|
||
Printed all double excitations greater than 0.199876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5825 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2648 % / 99.1527 %
|
||
|
||
||T1||/||T2|| : 0.0765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.050454 |
|
||
| 2 3 | 2 1 | 6 | | 0.019156 |
|
||
| 3 2 | 1 1 | 3 | | 0.050454 |
|
||
| 3 2 | 2 1 | 4 | | -0.019156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.229946 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.390058 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.412345 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.451534 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.451534 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.412345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.015265
|
||
|
||
|
||
Printed all double excitations greater than 0.199417
|
||
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= 0.623160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583500 15.877844
|
||
2 0.623820 16.974992
|
||
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= 0.623820
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583486 15.877472
|
||
2 0.623797 16.974369
|
||
|
||
Converged root to diff. 0.000023 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.653274460405314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0530 % / 99.7434 %
|
||
|
||
||T1||/||T2|| : 0.0452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.030452 |
|
||
| 2 3 | 2 1 | 6 | | -0.009228 |
|
||
| 3 2 | 1 1 | 3 | | 0.030452 |
|
||
| 3 2 | 2 1 | 4 | | -0.009228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.480806 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.497374 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.497374 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.480806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.009024
|
||
|
||
|
||
Printed all double excitations greater than 0.199796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3811 % / 99.4937 %
|
||
|
||
||T1||/||T2|| : 0.0354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.024197 |
|
||
| 3 2 | 1 1 | 3 | | -0.024197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.794314 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.284207 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.255650 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.255650 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.284207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.007077
|
||
|
||
|
||
Printed all double excitations greater than 0.199875
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.583486
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.584311 15.899909
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.584311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.584294 15.899456
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.692776800417747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0530 % / 99.7428 %
|
||
|
||
||T1||/||T2|| : 0.0452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.030498 |
|
||
| 2 3 | 2 1 | 6 | | -0.009229 |
|
||
| 3 2 | 1 1 | 3 | | 0.030498 |
|
||
| 3 2 | 2 1 | 4 | | -0.009229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.480785 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.497373 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.497373 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.480785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.009037
|
||
|
||
|
||
Printed all double excitations greater than 0.199796
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.793194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3427365238 9.3263352313
|
||
2 0.5325513762 14.4914601104
|
||
3 0.7854048188 21.3719522861
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.934334539362979
|
||
@@ 5 2 -108.744519686903232
|
||
@@ 5 3 -108.491666244292375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3181 %
|
||
|
||
Double Excitation Contribution : 3.6819 %
|
||
|
||
||T1||/||T2|| : 5.1147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.690360 |
|
||
| 7 3 | 1 1 | 16 | | 0.690360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039876 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039876 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.072900 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.052773 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.072900 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.052773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196284
|
||
|
||
Printed all double excitations greater than 0.038376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8664 %
|
||
|
||
Double Excitation Contribution : 3.1336 %
|
||
|
||
||T1||/||T2|| : 5.5599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 2 | 8 | | 0.206489 |
|
||
| 6 2 | 1 1 | 13 | | 0.659462 |
|
||
| 7 3 | 1 1 | 16 | | 0.659462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.050893 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.056262 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.050893 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.056262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.196841
|
||
|
||
Printed all double excitations greater than 0.035404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0997 %
|
||
|
||
Double Excitation Contribution : 8.9003 %
|
||
|
||
||T1||/||T2|| : 3.1993
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.932509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.082406 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.069718 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104634 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104634 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.104652 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.062278 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.104652 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.062278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.190892
|
||
|
||
Printed all double excitations greater than 0.059667
|
||
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= 0.785405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342812 9.328390
|
||
2 0.532765 14.497282
|
||
3 0.785433 21.372713
|
||
|
||
Converged root to diff. -0.000028 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.491638284582493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3192 %
|
||
|
||
Double Excitation Contribution : 3.6808 %
|
||
|
||
||T1||/||T2|| : 5.1155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.690363 |
|
||
| 7 3 | 1 1 | 16 | | 0.690363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039872 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039872 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.072860 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.052757 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.072860 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.052757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196285
|
||
|
||
Printed all double excitations greater than 0.038371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8663 %
|
||
|
||
Double Excitation Contribution : 3.1337 %
|
||
|
||
||T1||/||T2|| : 5.5598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 2 | 8 | | 0.206569 |
|
||
| 6 2 | 1 1 | 13 | | 0.659415 |
|
||
| 7 3 | 1 1 | 16 | | 0.659415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.050861 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.056259 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.050861 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.056259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.196841
|
||
|
||
Printed all double excitations greater than 0.035404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1062 %
|
||
|
||
Double Excitation Contribution : 8.8938 %
|
||
|
||
||T1||/||T2|| : 3.2006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.932524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.082380 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.069700 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104585 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104585 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.104588 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.062260 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.104588 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.062260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.190899
|
||
|
||
Printed all double excitations greater than 0.059645
|
||
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= 0.532765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344984 9.387495
|
||
2 0.538733 14.659658
|
||
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= 0.538733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344940 9.386290
|
||
2 0.538611 14.656352
|
||
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= 0.538611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344941 9.386315
|
||
2 0.538613 14.656416
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.738457666665511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3638 %
|
||
|
||
Double Excitation Contribution : 3.6362 %
|
||
|
||
||T1||/||T2|| : 5.1480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.690470 |
|
||
| 7 3 | 1 1 | 16 | | 0.690470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039818 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039818 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.071280 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.052355 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.071280 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.052355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196330
|
||
|
||
Printed all double excitations greater than 0.038137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8734 %
|
||
|
||
Double Excitation Contribution : 3.1266 %
|
||
|
||
||T1||/||T2|| : 5.5663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 2 | 8 | | 0.209379 |
|
||
| 6 2 | 1 1 | 13 | | 0.658028 |
|
||
| 7 3 | 1 1 | 16 | | 0.658028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.049774 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.056047 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.049774 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.056047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.196849
|
||
|
||
Printed all double excitations greater than 0.035364
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.344941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346310 9.423565
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.346310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346301 9.423329
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.930770084406021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3907 %
|
||
|
||
Double Excitation Contribution : 3.6093 %
|
||
|
||
||T1||/||T2|| : 5.1678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.690535 |
|
||
| 7 3 | 1 1 | 16 | | 0.690535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039774 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039774 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.070336 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.052108 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.070336 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.052108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.196358
|
||
|
||
Printed all double excitations greater than 0.037996
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.717101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2369499631 6.4477364832
|
||
2 0.2860294879 7.7832582901
|
||
3 0.7057289576 19.2038618132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.040121100089564
|
||
@@ 5 2 -108.991041575263154
|
||
@@ 5 3 -108.571342105546918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4771 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1335 % / 0.3894 %
|
||
|
||
||T1||/||T2|| : 13.7934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.697190 |
|
||
| 7 3 | 1 1 | 16 | | 0.697190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014826 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199476
|
||
|
||
|
||
Printed all double excitations greater than 0.014462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0884 % / 0.4631 %
|
||
|
||
||T1||/||T2|| : 13.4280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.699122 |
|
||
| 7 3 | 1 1 | 16 | | -0.699122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015296 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.015296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.014853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3135 % / 7.3606 %
|
||
|
||
||T1||/||T2|| : 3.4685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.938157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.168599 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.168599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.192173
|
||
|
||
|
||
Printed all double excitations greater than 0.055405
|
||
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= 0.705729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236987 6.448740
|
||
2 0.286097 7.785083
|
||
3 0.705785 19.205391
|
||
|
||
Converged root to diff. -0.000056 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.571285909461594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4772 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1335 % / 0.3894 %
|
||
|
||
||T1||/||T2|| : 13.7935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.697190 |
|
||
| 7 3 | 1 1 | 16 | | 0.697190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014826 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199476
|
||
|
||
|
||
Printed all double excitations greater than 0.014462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0884 % / 0.4631 %
|
||
|
||
||T1||/||T2|| : 13.4280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.699122 |
|
||
| 7 3 | 1 1 | 16 | | -0.699122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015296 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.015296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.014853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3572 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3129 % / 7.3299 %
|
||
|
||
||T1||/||T2|| : 3.4762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.938306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.168172 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.168172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.192205
|
||
|
||
|
||
Printed all double excitations greater than 0.055291
|
||
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= 0.286097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238266 6.483548
|
||
2 0.288258 7.843886
|
||
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= 0.288258
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238261 6.483411
|
||
2 0.288249 7.843646
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.988822370175058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1329 % / 0.3861 %
|
||
|
||
||T1||/||T2|| : 13.8440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.697108 |
|
||
| 7 3 | 1 1 | 16 | | 0.697108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014661 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.014409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0875 % / 0.4618 %
|
||
|
||
||T1||/||T2|| : 13.4548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.699053 |
|
||
| 7 3 | 1 1 | 16 | | -0.699053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015156 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.015156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.014824
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238390 6.486914
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238390
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238389 6.486906
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.038681633775255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1328 % / 0.3858 %
|
||
|
||
||T1||/||T2|| : 13.8493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.697102 |
|
||
| 7 3 | 1 1 | 16 | | 0.697102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014647 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.014404
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.862888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3172117002 8.6317694487
|
||
2 0.7742850120 21.0693669508
|
||
3 0.8103050928 22.0495232073
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.959859362991693
|
||
@@ 6 2 -108.502786051097488
|
||
@@ 6 3 -108.466765970346998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6522 %
|
||
|
||
Double Excitation Contribution : 7.3478 %
|
||
|
||
||T1||/||T2|| : 3.5510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.955377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058777 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.175197 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.109399 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.192512
|
||
|
||
Printed all double excitations greater than 0.054214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.2440 %
|
||
|
||
Double Excitation Contribution : 49.7560 %
|
||
|
||
||T1||/||T2|| : 1.0049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.551255 |
|
||
| 6 1 | 1 1 | 1 | | 0.404197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.546384 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.368559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.141766
|
||
|
||
Printed all double excitations greater than 0.141076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.8500 %
|
||
|
||
Double Excitation Contribution : 34.1500 %
|
||
|
||
||T1||/||T2|| : 1.3886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | -0.761822 |
|
||
| 6 1 | 1 1 | 1 | | 0.234704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.292835 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.151805 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.230588 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.371618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.162296
|
||
|
||
Printed all double excitations greater than 0.116876
|
||
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= 0.810305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317373 8.636153
|
||
2 0.775463 21.101418
|
||
3 0.811200 22.073861
|
||
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= 0.811200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317370 8.636090
|
||
2 0.775443 21.100874
|
||
3 0.811185 22.073460
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.465886308751010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6882 %
|
||
|
||
Double Excitation Contribution : 7.3118 %
|
||
|
||
||T1||/||T2|| : 3.5604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.955566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058700 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.174682 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.109048 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.192549
|
||
|
||
Printed all double excitations greater than 0.054081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.4061 %
|
||
|
||
Double Excitation Contribution : 48.5939 %
|
||
|
||
||T1||/||T2|| : 1.0285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.563367 |
|
||
| 6 1 | 1 1 | 1 | | 0.401833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.540229 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.362308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
Printed all single excitations greater than 0.143396
|
||
|
||
Printed all double excitations greater than 0.139419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.0114 %
|
||
|
||
Double Excitation Contribution : 34.9886 %
|
||
|
||
||T1||/||T2|| : 1.3631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | -0.753773 |
|
||
| 6 1 | 1 1 | 1 | | 0.242696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.301768 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.153556 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.228286 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.376498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.161259
|
||
|
||
Printed all double excitations greater than 0.118302
|
||
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= 0.775443
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317478 8.639010
|
||
2 0.776194 21.121319
|
||
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= 0.776194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317476 8.638957
|
||
2 0.776178 21.120887
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.500892709707287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7115 %
|
||
|
||
Double Excitation Contribution : 7.2885 %
|
||
|
||
||T1||/||T2|| : 3.5665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.955688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058657 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.174355 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108807 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.192574
|
||
|
||
Printed all double excitations greater than 0.053995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.1733 %
|
||
|
||
Double Excitation Contribution : 47.8267 %
|
||
|
||
||T1||/||T2|| : 1.0445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.571334 |
|
||
| 6 1 | 1 1 | 1 | | 0.400118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.536073 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.358202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
Printed all single excitations greater than 0.144462
|
||
|
||
Printed all double excitations greater than 0.138314
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.317476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318730 8.673085
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.318730
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318727 8.673013
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.958343698467502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9555 %
|
||
|
||
Double Excitation Contribution : 7.0445 %
|
||
|
||
||T1||/||T2|| : 3.6326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.956973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058172 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.170871 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.106313 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.192827
|
||
|
||
Printed all double excitations greater than 0.053083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.816680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2668383414 7.2610406298
|
||
2 0.7307263013 19.8840741373
|
||
3 0.7516591370 20.4536855709
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.010232721741076
|
||
@@ 6 2 -108.546344761830582
|
||
@@ 6 3 -108.525411926177114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2744 % / 1.2005 %
|
||
|
||
||T1||/||T2|| : 8.1733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.984448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.036087 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063680 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033738 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198520
|
||
|
||
|
||
Printed all double excitations greater than 0.024289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.5187 %
|
||
|
||
Double Excitation Contribution (+/-): 13.5048 % / 57.9765 %
|
||
|
||
||T1||/||T2|| : 0.6316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.489637 |
|
||
| 5 2 | 2 1 | 8 | | -0.109577 |
|
||
| 6 1 | 1 1 | 1 | | 0.144260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.514382 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.357752 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.530016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.106806
|
||
|
||
|
||
Printed all double excitations greater than 0.169093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4045 % / 5.4314 %
|
||
|
||
||T1||/||T2|| : 4.0169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.903785 |
|
||
| 5 2 | 2 1 | 8 | | -0.207627 |
|
||
| 6 1 | 1 1 | 1 | | -0.251656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.145558 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.050665 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.153296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.194076
|
||
|
||
|
||
Printed all double excitations greater than 0.048315
|
||
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= 0.751659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267056 7.266966
|
||
2 0.732721 19.938360
|
||
3 0.752352 20.472552
|
||
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= 0.752352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267055 7.266933
|
||
2 0.732702 19.937836
|
||
3 0.752347 20.472416
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.524723606059638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2732 % / 1.1954 %
|
||
|
||
||T1||/||T2|| : 8.1908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.984475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.036031 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063481 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033637 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198526
|
||
|
||
|
||
Printed all double excitations greater than 0.024238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.8654 %
|
||
|
||
Double Excitation Contribution (+/-): 12.9820 % / 56.1526 %
|
||
|
||
||T1||/||T2|| : 0.6682
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.513644 |
|
||
| 5 2 | 2 1 | 8 | | -0.114815 |
|
||
| 6 1 | 1 1 | 1 | | 0.138100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.507267 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.350632 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.520666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.111113
|
||
|
||
|
||
Printed all double excitations greater than 0.166294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4487 % / 5.5518 %
|
||
|
||
||T1||/||T2|| : 3.9579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.902032 |
|
||
| 5 2 | 2 1 | 8 | | -0.207239 |
|
||
| 6 1 | 1 1 | 1 | | -0.254720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.144162 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.054756 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.158812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.193907
|
||
|
||
|
||
Printed all double excitations greater than 0.048992
|
||
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= 0.732702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267116 7.268589
|
||
2 0.733278 19.953510
|
||
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= 0.733278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267115 7.268562
|
||
2 0.733265 19.953144
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.543806489699975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2730 % / 1.1941 %
|
||
|
||
||T1||/||T2|| : 8.1951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.984480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.036015 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063433 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033615 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198527
|
||
|
||
|
||
Printed all double excitations greater than 0.024225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.6351 %
|
||
|
||
Double Excitation Contribution (+/-): 12.8077 % / 55.5572 %
|
||
|
||
||T1||/||T2|| : 0.6802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.521294 |
|
||
| 5 2 | 2 1 | 8 | | -0.116489 |
|
||
| 6 1 | 1 1 | 1 | | 0.135945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.505010 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.348225 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.517495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.112490
|
||
|
||
|
||
Printed all double excitations greater than 0.165366
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.267115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268441 7.304648
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.268441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268439 7.304603
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.008631834142193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2661 % / 1.1633 %
|
||
|
||
||T1||/||T2|| : 8.3042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.984644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035647 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062190 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032941 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198565
|
||
|
||
|
||
Printed all double excitations greater than 0.023911
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.862888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3172117002 8.6317694487
|
||
2 0.7742850120 21.0693669508
|
||
3 0.8103050928 22.0495232073
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.959859362991693
|
||
@@ 7 2 -108.502786051097488
|
||
@@ 7 3 -108.466765970346998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6522 %
|
||
|
||
Double Excitation Contribution : 7.3478 %
|
||
|
||
||T1||/||T2|| : 3.5510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.955377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058777 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.109399 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.175197 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.192512
|
||
|
||
Printed all double excitations greater than 0.054214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.2440 %
|
||
|
||
Double Excitation Contribution : 49.7560 %
|
||
|
||
||T1||/||T2|| : 1.0049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.551255 |
|
||
| 7 1 | 1 1 | 1 | | 0.404197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.546384 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.368559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.141766
|
||
|
||
Printed all double excitations greater than 0.141076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.8500 %
|
||
|
||
Double Excitation Contribution : 34.1500 %
|
||
|
||
||T1||/||T2|| : 1.3886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | -0.761822 |
|
||
| 7 1 | 1 1 | 1 | | 0.234704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.151805 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.292835 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.371618 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.230588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.162296
|
||
|
||
Printed all double excitations greater than 0.116876
|
||
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= 0.810305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317373 8.636153
|
||
2 0.775463 21.101418
|
||
3 0.811200 22.073861
|
||
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= 0.811200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317370 8.636090
|
||
2 0.775443 21.100874
|
||
3 0.811185 22.073460
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.465886308751010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6882 %
|
||
|
||
Double Excitation Contribution : 7.3118 %
|
||
|
||
||T1||/||T2|| : 3.5604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.955566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058700 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.109048 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.174682 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.192549
|
||
|
||
Printed all double excitations greater than 0.054081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.4061 %
|
||
|
||
Double Excitation Contribution : 48.5939 %
|
||
|
||
||T1||/||T2|| : 1.0285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.563367 |
|
||
| 7 1 | 1 1 | 1 | | 0.401833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.540229 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.362308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
Printed all single excitations greater than 0.143396
|
||
|
||
Printed all double excitations greater than 0.139419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.0114 %
|
||
|
||
Double Excitation Contribution : 34.9886 %
|
||
|
||
||T1||/||T2|| : 1.3631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | -0.753773 |
|
||
| 7 1 | 1 1 | 1 | | 0.242696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.153556 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.301768 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.376498 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.228286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.161259
|
||
|
||
Printed all double excitations greater than 0.118302
|
||
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= 0.775443
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317478 8.639010
|
||
2 0.776194 21.121319
|
||
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= 0.776194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317476 8.638957
|
||
2 0.776178 21.120887
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.500892709707301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7115 %
|
||
|
||
Double Excitation Contribution : 7.2885 %
|
||
|
||
||T1||/||T2|| : 3.5665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.955688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058657 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108807 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.174355 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.192574
|
||
|
||
Printed all double excitations greater than 0.053995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.1733 %
|
||
|
||
Double Excitation Contribution : 47.8267 %
|
||
|
||
||T1||/||T2|| : 1.0445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.571334 |
|
||
| 7 1 | 1 1 | 1 | | 0.400118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.536073 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.358202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
Printed all single excitations greater than 0.144462
|
||
|
||
Printed all double excitations greater than 0.138314
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.317476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318730 8.673085
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.318730
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318727 8.673013
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.958343698467502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9555 %
|
||
|
||
Double Excitation Contribution : 7.0445 %
|
||
|
||
||T1||/||T2|| : 3.6326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.956973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058172 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.106313 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.170871 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.192827
|
||
|
||
Printed all double excitations greater than 0.053083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.816680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2668383414 7.2610406298
|
||
2 0.7307263013 19.8840741373
|
||
3 0.7516591370 20.4536855709
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.010232721741076
|
||
@@ 7 2 -108.546344761830582
|
||
@@ 7 3 -108.525411926177128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2744 % / 1.2005 %
|
||
|
||
||T1||/||T2|| : 8.1733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.984448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033738 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063680 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.036087 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198520
|
||
|
||
|
||
Printed all double excitations greater than 0.024289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.5187 %
|
||
|
||
Double Excitation Contribution (+/-): 13.5048 % / 57.9765 %
|
||
|
||
||T1||/||T2|| : 0.6316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.489637 |
|
||
| 5 3 | 2 1 | 9 | | -0.109577 |
|
||
| 7 1 | 1 1 | 1 | | 0.144260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.357752 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.514382 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.530016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.106806
|
||
|
||
|
||
Printed all double excitations greater than 0.169093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4045 % / 5.4314 %
|
||
|
||
||T1||/||T2|| : 4.0169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.903785 |
|
||
| 5 3 | 2 1 | 9 | | -0.207627 |
|
||
| 7 1 | 1 1 | 1 | | -0.251656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.050665 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.153296 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.145558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.194076
|
||
|
||
|
||
Printed all double excitations greater than 0.048315
|
||
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= 0.751659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267056 7.266966
|
||
2 0.732721 19.938360
|
||
3 0.752352 20.472552
|
||
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= 0.752352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267055 7.266933
|
||
2 0.732702 19.937836
|
||
3 0.752347 20.472416
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.524723606059638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2732 % / 1.1954 %
|
||
|
||
||T1||/||T2|| : 8.1908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.984475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033637 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063481 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.036031 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198526
|
||
|
||
|
||
Printed all double excitations greater than 0.024238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.8654 %
|
||
|
||
Double Excitation Contribution (+/-): 12.9820 % / 56.1526 %
|
||
|
||
||T1||/||T2|| : 0.6682
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.513644 |
|
||
| 5 3 | 2 1 | 9 | | -0.114815 |
|
||
| 7 1 | 1 1 | 1 | | 0.138100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.350632 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.507267 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.520666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.111113
|
||
|
||
|
||
Printed all double excitations greater than 0.166294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4487 % / 5.5518 %
|
||
|
||
||T1||/||T2|| : 3.9579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.902032 |
|
||
| 5 3 | 2 1 | 9 | | -0.207239 |
|
||
| 7 1 | 1 1 | 1 | | -0.254720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.054756 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.158812 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.144162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.193907
|
||
|
||
|
||
Printed all double excitations greater than 0.048992
|
||
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= 0.732702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267116 7.268589
|
||
2 0.733278 19.953510
|
||
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= 0.733278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267115 7.268562
|
||
2 0.733265 19.953144
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.543806489699989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2730 % / 1.1941 %
|
||
|
||
||T1||/||T2|| : 8.1951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.984480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033615 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063433 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.036015 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198527
|
||
|
||
|
||
Printed all double excitations greater than 0.024225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.6351 %
|
||
|
||
Double Excitation Contribution (+/-): 12.8077 % / 55.5572 %
|
||
|
||
||T1||/||T2|| : 0.6802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.521294 |
|
||
| 5 3 | 2 1 | 9 | | -0.116489 |
|
||
| 7 1 | 1 1 | 1 | | 0.135945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.348225 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.505010 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.517495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.112490
|
||
|
||
|
||
Printed all double excitations greater than 0.165366
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.267115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268441 7.304648
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.268441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268439 7.304603
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.008631834142193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2661 % / 1.1633 %
|
||
|
||
||T1||/||T2|| : 8.3042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.984644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032941 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062190 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035647 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198565
|
||
|
||
|
||
Printed all double excitations greater than 0.023911
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.005603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3253389974 8.8529244562
|
||
2 0.3404037949 9.2628584488
|
||
3 0.8956234364 24.3711534359
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.951732065760297
|
||
@@ 8 2 -108.936667268269531
|
||
@@ 8 3 -108.381447626719520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9550 %
|
||
|
||
Double Excitation Contribution : 2.0450 %
|
||
|
||
||T1||/||T2|| : 6.9209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.695461 |
|
||
| 7 2 | 1 1 | 3 | | 0.695461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007634 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.007634 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007334 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007334 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.012440 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010703 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.012440 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010703 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012666 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007669 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.020277 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.014328 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.017673 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020252 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014312 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016091 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.014942 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.006028 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.006028 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016091 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012666 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007669 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.017673 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020252 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.020277 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.014328 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014312 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.014942 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009869 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.006248 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009869 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.006248 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.007161 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009410 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011810 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022188 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007172 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013136 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022188 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.010307 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.006452 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007862 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.013136 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007139 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005759 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008203 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006671 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006154 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012673 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012673 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008203 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023045 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023045 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006671 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.010157 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006154 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.007161 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009410 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011810 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007172 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013136 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.013136 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022188 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022188 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.010307 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.006452 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007862 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007139 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005759 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008203 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006671 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006154 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012673 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012673 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008203 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023045 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006671 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006154 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023045 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.010157 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.010073 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.008916 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007911 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020942 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007669 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014312 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016124 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.010722 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006643 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007617 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012666 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016405 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.007362 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019793 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010481 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012666 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.010073 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007669 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014312 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010481 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.007362 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016405 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.008916 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007911 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016124 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006643 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007617 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020942 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019793 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.010722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.197944
|
||
|
||
Printed all double excitations greater than 0.005720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2692 %
|
||
|
||
Double Excitation Contribution : 3.7308 %
|
||
|
||
||T1||/||T2|| : 5.0798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.690239 |
|
||
| 7 2 | 1 1 | 3 | | 0.690239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.074671 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.053159 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.074671 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.053159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.196234
|
||
|
||
Printed all double excitations greater than 0.038630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0438 %
|
||
|
||
Double Excitation Contribution : 99.9562 %
|
||
|
||
||T1||/||T2|| : 0.0209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.014078 |
|
||
| 6 3 | 2 1 | 7 | | -0.004511 |
|
||
| 7 2 | 1 1 | 3 | | 0.014078 |
|
||
| 7 2 | 2 1 | 4 | | 0.004511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.683771 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.683771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.004187
|
||
|
||
Printed all double excitations greater than 0.199956
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.895623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326479 8.883947
|
||
2 0.341681 9.297606
|
||
3 0.899932 24.488390
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.899932
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326439 8.882846
|
||
2 0.341635 9.296369
|
||
3 0.899769 24.483957
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.899769
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.326440 8.882888
|
||
2 0.341637 9.296416
|
||
3 0.899775 24.484124
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.377296049495939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9509 %
|
||
|
||
Double Excitation Contribution : 2.0491 %
|
||
|
||
||T1||/||T2|| : 6.9140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.695418 |
|
||
| 7 2 | 1 1 | 3 | | 0.695418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007653 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.007653 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007340 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007340 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.012453 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010717 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.012453 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010717 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012658 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007663 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.020427 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.014465 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.017791 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020363 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014303 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016088 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.014933 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.006031 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.006031 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016088 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012658 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007663 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.017791 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020363 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.020427 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.014465 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014303 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.014933 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009887 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.006260 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009887 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.006260 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.007160 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009408 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011810 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022180 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007184 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013133 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022180 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.010286 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.006434 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007861 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.013133 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007140 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005757 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008212 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006673 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006148 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012675 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012675 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008212 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023037 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023037 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006673 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.010158 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006148 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.007160 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009408 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011810 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007184 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013133 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.013133 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022180 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022180 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.010286 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.006434 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007861 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007140 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005757 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008212 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006673 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006148 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012675 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012675 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008212 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023037 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006673 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006148 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023037 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.010158 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.010015 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.008827 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007857 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020919 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007663 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014303 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016106 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.010712 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006644 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007612 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012658 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016531 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.007358 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019764 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010633 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012658 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.010015 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007663 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014303 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010633 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.007358 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016531 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.008827 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007857 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016106 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006644 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007612 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020919 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019764 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.010712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.197940
|
||
|
||
Printed all double excitations greater than 0.005726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2958 %
|
||
|
||
Double Excitation Contribution : 3.7042 %
|
||
|
||
||T1||/||T2|| : 5.0987
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.690304 |
|
||
| 7 2 | 1 1 | 3 | | 0.690304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.073707 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.052944 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.073707 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.052944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.196261
|
||
|
||
Printed all double excitations greater than 0.038492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0431 %
|
||
|
||
Double Excitation Contribution : 99.9569 %
|
||
|
||
||T1||/||T2|| : 0.0208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.013980 |
|
||
| 6 3 | 2 1 | 7 | | -0.004437 |
|
||
| 7 2 | 1 1 | 3 | | 0.013980 |
|
||
| 7 2 | 2 1 | 4 | | 0.004437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.683820 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.683820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.004154
|
||
|
||
Printed all double excitations greater than 0.199957
|
||
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= 0.341637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330640 8.997182
|
||
2 0.346331 9.424141
|
||
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= 0.346331
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330614 8.996460
|
||
2 0.346301 9.423332
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.930769975615249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9391 %
|
||
|
||
Double Excitation Contribution : 2.0609 %
|
||
|
||
||T1||/||T2|| : 6.8937
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.695264 |
|
||
| 7 2 | 1 1 | 3 | | 0.695264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007728 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.007728 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007370 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007370 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.012501 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010781 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.012501 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010781 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012622 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007637 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.020925 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.014903 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.018179 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020714 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014260 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016073 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.014894 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.006046 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.006046 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016073 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012622 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007637 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.018179 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020714 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.020925 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.014903 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014260 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.014894 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009954 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.006316 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009954 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.006316 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.007156 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009397 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011805 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022138 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007220 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013119 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022138 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.010184 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.006353 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007860 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.013119 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007145 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005747 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008234 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006679 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006128 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012674 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012674 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008234 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.022999 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.022999 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006679 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.010158 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006128 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.007156 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009397 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011805 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007220 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013119 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.013119 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022138 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022138 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.010184 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.006353 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007860 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007145 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005747 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008234 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006679 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006128 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012674 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012674 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008234 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.022999 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006679 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006128 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.022999 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.010158 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.009786 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.008466 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007658 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020820 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007637 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014260 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016032 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.010673 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006651 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007590 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012622 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016938 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.007343 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019640 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.011127 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012622 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.009786 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007637 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014260 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.011127 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.007343 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016938 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.008466 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007658 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016032 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006651 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007590 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020820 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019640 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.010673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.197928
|
||
|
||
Printed all double excitations greater than 0.005742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3910 %
|
||
|
||
Double Excitation Contribution : 3.6090 %
|
||
|
||
||T1||/||T2|| : 5.1681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.690536 |
|
||
| 7 2 | 1 1 | 3 | | 0.690536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.070319 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.052109 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.070319 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.052109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.196358
|
||
|
||
Printed all double excitations greater than 0.037995
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.330614
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330702 8.998866
|
||
|
||
Converged root to diff. -0.000088 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.946368800789713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9391 %
|
||
|
||
Double Excitation Contribution : 2.0609 %
|
||
|
||
||T1||/||T2|| : 6.8937
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.695264 |
|
||
| 7 2 | 1 1 | 3 | | 0.695264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007728 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.007728 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007370 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007370 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.012501 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010781 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.012501 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010781 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012622 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007637 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.020925 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.014903 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.018179 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020714 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014260 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016073 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.014894 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.006046 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.006046 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016073 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012622 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007637 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.018179 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020714 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.020925 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.014903 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014260 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.014894 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009954 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.006316 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009954 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.006316 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.007156 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009397 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011805 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022138 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007220 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013119 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022138 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.010184 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.006353 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007860 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.013119 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007145 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005747 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008234 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006679 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006128 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012674 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012674 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008234 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.022999 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.022999 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006679 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.010158 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006128 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.007156 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009397 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011805 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007220 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013119 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.013119 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022138 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022138 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.010184 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.006353 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007860 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007145 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005747 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008234 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006679 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006128 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012674 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012674 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008234 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.022999 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006679 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006128 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.022999 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.010158 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.009786 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.008466 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007658 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020820 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007637 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014260 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016032 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.010673 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006651 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007590 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012622 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016938 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.007343 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019640 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.011127 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012622 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.009786 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007637 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014260 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.011127 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.007343 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016938 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.008466 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007658 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016032 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006651 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007590 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020820 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019640 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.010673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.197928
|
||
|
||
Printed all double excitations greater than 0.005742
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.824321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2853268357 7.7641381521
|
||
2 0.3150531327 8.5730318414
|
||
3 0.7395194601 20.1233481603
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.991744227424562
|
||
@@ 8 2 -108.962017930407555
|
||
@@ 8 3 -108.537551603012233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0887 % / 0.4634 %
|
||
|
||
||T1||/||T2|| : 13.4214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.699145 |
|
||
| 7 2 | 1 1 | 3 | | 0.699145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015337 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199447
|
||
|
||
|
||
Printed all double excitations greater than 0.014860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1124 % / 0.9581 %
|
||
|
||
||T1||/||T2|| : 9.6132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.698692 |
|
||
| 7 2 | 1 1 | 3 | | -0.698692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.037730 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.026928 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.037730 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.026928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198927
|
||
|
||
|
||
Printed all double excitations greater than 0.020693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3988 % / 98.4942 %
|
||
|
||
||T1||/||T2|| : 0.1058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | -0.053245 |
|
||
| 8 1 | 1 2 | 2 | | 0.090237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.691518 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.691518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.021043
|
||
|
||
|
||
Printed all double excitations greater than 0.198890
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.739519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.285890 7.779473
|
||
2 0.315807 8.593536
|
||
3 0.741813 20.185756
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.741813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.285876 7.779094
|
||
2 0.315790 8.593075
|
||
3 0.741754 20.184143
|
||
|
||
Converged root to diff. 0.000059 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.535317438109274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0885 % / 0.4631 %
|
||
|
||
||T1||/||T2|| : 13.4268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.699129 |
|
||
| 7 2 | 1 1 | 3 | | 0.699129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015309 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.014854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1122 % / 0.9518 %
|
||
|
||
||T1||/||T2|| : 9.6428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.698697 |
|
||
| 7 2 | 1 1 | 3 | | -0.698697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.037383 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.026838 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.037383 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.026838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198933
|
||
|
||
|
||
Printed all double excitations greater than 0.020630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3968 % / 98.4895 %
|
||
|
||
||T1||/||T2|| : 0.1061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | -0.053480 |
|
||
| 8 1 | 1 2 | 2 | | 0.090478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.691497 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.691497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.021106
|
||
|
||
|
||
Printed all double excitations greater than 0.198883
|
||
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= 0.315790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288128 7.840359
|
||
2 0.318805 8.675130
|
||
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= 0.318805
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288115 7.840016
|
||
2 0.318790 8.674714
|
||
|
||
Converged root to diff. 0.000015 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.958281164095339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0876 % / 0.4619 %
|
||
|
||
||T1||/||T2|| : 13.4529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.699057 |
|
||
| 7 2 | 1 1 | 3 | | 0.699057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015164 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.014826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1111 % / 0.9267 %
|
||
|
||
||T1||/||T2|| : 9.7648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.698714 |
|
||
| 7 2 | 1 1 | 3 | | -0.698714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.036023 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.026494 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.036023 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.026494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198959
|
||
|
||
|
||
Printed all double excitations greater than 0.020375
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.288115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288242 7.843468
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.288242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288242 7.843454
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.988829411021243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0876 % / 0.4619 %
|
||
|
||
||T1||/||T2|| : 13.4529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.699057 |
|
||
| 7 2 | 1 1 | 3 | | 0.699057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015164 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.014826
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9338493855
|
||
Total MP2 energy: -109.2652969186
|
||
Total CC2 energy: -109.2724362069
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9195049 | 25.02100 | 201807.988 | 92.55 |
|
||
| ^1Ag | 2 | 1.0189742 | 27.72770 | 223638.980 | 95.75 |
|
||
| ^1Ag | 3 | 1.0431046 | 28.38432 | 228934.992 | 92.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8679907 | 23.61923 | 190501.933 | 98.33 |
|
||
| ^3Ag | 2 | 0.9651168 | 26.26216 | 211818.658 | 98.48 |
|
||
| ^3Ag | 3 | 0.9959981 | 27.10249 | 218596.316 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5185920 | 14.11161 | 113817.787 | 91.75 |
|
||
| ^1B3u | 2 | 1.0148445 | 27.61532 | 222732.631 | 93.47 |
|
||
| ^1B3u | 3 | 1.0628062 | 28.92043 | 233258.998 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4175546 | 11.36224 | 91642.647 | 98.31 |
|
||
| ^3B3u | 2 | 0.9900901 | 26.94172 | 217299.663 | 98.14 |
|
||
| ^3B3u | 3 | 1.0200808 | 27.75781 | 223881.846 | 99.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5185920 | 14.11161 | 113817.787 | 91.75 |
|
||
| ^1B2u | 2 | 1.0148445 | 27.61532 | 222732.631 | 93.47 |
|
||
| ^1B2u | 3 | 1.0628062 | 28.92043 | 233258.998 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4175546 | 11.36224 | 91642.647 | 98.31 |
|
||
| ^3B2u | 2 | 0.9900901 | 26.94172 | 217299.663 | 98.14 |
|
||
| ^3B2u | 3 | 1.0200808 | 27.75781 | 223881.846 | 99.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0590972 | 28.81950 | 232444.958 | 93.14 |
|
||
| ^1B1g | 2 | 1.0631985 | 28.93110 | 233345.105 | 93.88 |
|
||
| ^1B1g | 3 | 1.4331631 | 38.99835 | 314542.938 | 6.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0410901 | 28.32950 | 228492.872 | 98.49 |
|
||
| ^3B1g | 2 | 1.0631141 | 28.92881 | 233326.567 | 98.15 |
|
||
| ^3B1g | 3 | 1.4347315 | 39.04103 | 314887.158 | 19.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3699118 | 10.06581 | 81186.263 | 98.06 |
|
||
| ^1B1u | 2 | 0.5728019 | 15.58673 | 125715.475 | 97.79 |
|
||
| ^1B1u | 3 | 0.7883443 | 21.45194 | 173021.564 | 95.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2610903 | 7.10463 | 57302.688 | 99.58 |
|
||
| ^3B1u | 2 | 0.3063800 | 8.33702 | 67242.633 | 99.56 |
|
||
| ^3B1u | 3 | 0.7249089 | 19.72577 | 159099.110 | 98.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3234317 | 8.80102 | 70985.054 | 95.42 |
|
||
| ^1B2g | 2 | 0.8316405 | 22.63009 | 182524.000 | 97.40 |
|
||
| ^1B2g | 3 | 1.0235399 | 27.85194 | 224641.045 | 88.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2750164 | 7.48358 | 60359.122 | 98.84 |
|
||
| ^3B2g | 2 | 0.7846378 | 21.35108 | 172208.080 | 99.38 |
|
||
| ^3B2g | 3 | 0.9918334 | 26.98916 | 217682.271 | 98.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3234317 | 8.80102 | 70985.054 | 95.42 |
|
||
| ^1B3g | 2 | 0.8316405 | 22.63009 | 182524.000 | 97.40 |
|
||
| ^1B3g | 3 | 1.0235399 | 27.85194 | 224641.045 | 88.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2750164 | 7.48358 | 60359.122 | 98.84 |
|
||
| ^3B3g | 2 | 0.7846378 | 21.35108 | 172208.080 | 99.38 |
|
||
| ^3B3g | 3 | 0.9918334 | 26.98916 | 217682.271 | 98.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3476103 | 9.45896 | 76291.639 | 98.47 |
|
||
| ^1Au | 2 | 0.3699114 | 10.06580 | 81186.164 | 98.06 |
|
||
| ^1Au | 3 | 1.2111540 | 32.95718 | 265817.585 | 93.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3063799 | 8.33702 | 67242.624 | 99.56 |
|
||
| ^3Au | 2 | 0.3440087 | 9.36095 | 75501.175 | 99.40 |
|
||
| ^3Au | 3 | 1.1984975 | 32.61278 | 263039.793 | 98.54 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.3529313480
|
||
2 ^1Ag -108.2534620294
|
||
3 ^1Ag -108.2293316216
|
||
1 ^3Ag -108.4044455262
|
||
2 ^3Ag -108.3073193811
|
||
3 ^3Ag -108.2764380963
|
||
1 ^1B3u -108.7538442084
|
||
2 ^1B3u -108.2575916581
|
||
3 ^1B3u -108.2096299999
|
||
1 ^3B3u -108.8548815802
|
||
2 ^3B3u -108.2823460842
|
||
3 ^3B3u -108.2523554492
|
||
1 ^1B2u -108.7538442084
|
||
2 ^1B2u -108.2575916581
|
||
3 ^1B2u -108.2096299999
|
||
1 ^3B2u -108.8548815802
|
||
2 ^3B2u -108.2823460842
|
||
3 ^3B2u -108.2523554492
|
||
1 ^1B1g -108.2133390401
|
||
2 ^1B1g -108.2092376672
|
||
3 ^1B1g -107.8392731189
|
||
1 ^3B1g -108.2313460690
|
||
2 ^3B1g -108.2093221323
|
||
3 ^3B1g -107.8377047339
|
||
1 ^1B1u -108.9025243715
|
||
2 ^1B1u -108.6996343510
|
||
3 ^1B1u -108.4840919492
|
||
1 ^3B1u -109.0113459460
|
||
2 ^3B1u -108.9660562237
|
||
3 ^3B1u -108.5475273169
|
||
1 ^1B2g -108.9490045015
|
||
2 ^1B2g -108.4407956636
|
||
3 ^1B2g -108.2488962863
|
||
1 ^3B2g -108.9974198085
|
||
2 ^3B2g -108.4877984518
|
||
3 ^3B2g -108.2806027934
|
||
1 ^1B3g -108.9490045015
|
||
2 ^1B3g -108.4407956636
|
||
3 ^1B3g -108.2488962863
|
||
1 ^3B3g -108.9974198085
|
||
2 ^3B3g -108.4877984518
|
||
3 ^3B3g -108.2806027934
|
||
1 ^1Au -108.9248259176
|
||
2 ^1Au -108.9025248230
|
||
3 ^1Au -108.0612821603
|
||
1 ^3Au -108.9660562654
|
||
2 ^3Au -108.9284275370
|
||
3 ^3Au -108.0739387158
|
||
|
||
|
||
Total SCF energy: -108.9338493855
|
||
Total RSTAR energy: -109.2724362069
|
||
Total CCSD energy: -109.2618209520
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6470652 | 17.60754 | 142014.405 | 0.79 |
|
||
| ^1Ag | 2 | 0.7676274 | 20.88820 | 168474.731 | 2.78 |
|
||
| ^1Ag | 3 | 0.8243035 | 22.43044 | 180913.709 | 1.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8438898 | 22.96341 | 185212.391 | 35.19 |
|
||
| ^3Ag | 2 | 0.8630924 | 23.48594 | 189426.881 | 96.13 |
|
||
| ^3Ag | 3 | 0.9661751 | 26.29096 | 212050.929 | 98.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4948957 | 13.46680 | 108617.044 | 80.14 |
|
||
| ^1B3u | 2 | 0.7448657 | 20.26883 | 163479.123 | 12.29 |
|
||
| ^1B3u | 3 | 0.8039757 | 21.87729 | 176452.279 | 2.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4100006 | 11.15668 | 89984.734 | 97.63 |
|
||
| ^3B3u | 2 | 0.6602063 | 17.96513 | 144898.526 | 2.04 |
|
||
| ^3B3u | 3 | 0.7284595 | 19.82239 | 159878.385 | 4.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4948957 | 13.46680 | 108617.044 | 80.14 |
|
||
| ^1B2u | 2 | 0.7448657 | 20.26883 | 163479.123 | 12.29 |
|
||
| ^1B2u | 3 | 0.8039757 | 21.87729 | 176452.279 | 2.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4100006 | 11.15668 | 89984.734 | 97.63 |
|
||
| ^3B2u | 2 | 0.6602063 | 17.96513 | 144898.526 | 2.04 |
|
||
| ^3B2u | 3 | 0.7284595 | 19.82239 | 159878.385 | 4.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7171245 | 19.51395 | 157390.632 | 0.00 |
|
||
| ^1B1g | 2 | 0.7485374 | 20.36874 | 164284.966 | 0.24 |
|
||
| ^1B1g | 3 | 0.7989854 | 21.74150 | 175357.020 | 0.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6473358 | 17.61490 | 142073.774 | 0.27 |
|
||
| ^3B1g | 2 | 0.7061011 | 19.21399 | 154971.271 | 1.02 |
|
||
| ^3B1g | 3 | 0.7204894 | 19.60551 | 158129.149 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3537234 | 9.62530 | 77633.306 | 96.63 |
|
||
| ^1B1u | 2 | 0.5751571 | 15.65082 | 126232.382 | 97.05 |
|
||
| ^1B1u | 3 | 0.7931942 | 21.58391 | 174085.998 | 93.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2383717 | 6.48642 | 52316.535 | 99.51 |
|
||
| ^3B1u | 2 | 0.2911146 | 7.92163 | 63892.264 | 99.46 |
|
||
| ^3B1u | 3 | 0.7171010 | 19.51331 | 157385.468 | 97.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3211265 | 8.73830 | 70479.127 | 94.13 |
|
||
| ^1B2g | 2 | 0.8052534 | 21.91206 | 176732.695 | 87.71 |
|
||
| ^1B2g | 3 | 0.8628877 | 23.48037 | 189381.966 | 45.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2703337 | 7.35615 | 59331.391 | 98.77 |
|
||
| ^3B2g | 2 | 0.7636447 | 20.77983 | 167600.646 | 98.02 |
|
||
| ^3B2g | 3 | 0.8166804 | 22.22301 | 179240.638 | 26.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3211265 | 8.73830 | 70479.127 | 94.13 |
|
||
| ^1B3g | 2 | 0.8052534 | 21.91206 | 176732.695 | 87.71 |
|
||
| ^1B3g | 3 | 0.8628877 | 23.48037 | 189381.966 | 45.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2703337 | 7.35615 | 59331.391 | 98.77 |
|
||
| ^3B3g | 2 | 0.7636447 | 20.77983 | 167600.646 | 98.02 |
|
||
| ^3B3g | 3 | 0.8166804 | 22.22301 | 179240.638 | 26.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3364532 | 9.15536 | 73842.949 | 97.89 |
|
||
| ^1Au | 2 | 0.3537228 | 9.62529 | 77633.171 | 96.63 |
|
||
| ^1Au | 3 | 1.0056032 | 27.36385 | 220704.388 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2911139 | 7.92161 | 63892.115 | 99.46 |
|
||
| ^3Au | 2 | 0.3255795 | 8.85947 | 71456.437 | 99.07 |
|
||
| ^3Au | 3 | 0.8243208 | 22.43091 | 180917.500 | 1.43 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6147557059
|
||
2 ^1Ag -108.4941935882
|
||
3 ^1Ag -108.4375174329
|
||
1 ^3Ag -108.4179311997
|
||
2 ^3Ag -108.3987285698
|
||
3 ^3Ag -108.2956458211
|
||
1 ^1B3u -108.7669252826
|
||
2 ^1B3u -108.5169552560
|
||
3 ^1B3u -108.4578452039
|
||
1 ^3B3u -108.8518203328
|
||
2 ^3B3u -108.6016146818
|
||
3 ^3B3u -108.5333614246
|
||
1 ^1B2u -108.7669252826
|
||
2 ^1B2u -108.5169552560
|
||
3 ^1B2u -108.4578452039
|
||
1 ^3B2u -108.8518203328
|
||
2 ^3B2u -108.6016146818
|
||
3 ^3B2u -108.5333614246
|
||
1 ^1B1g -108.5446964588
|
||
2 ^1B1g -108.5132835649
|
||
3 ^1B1g -108.4628355704
|
||
1 ^3B1g -108.6144851997
|
||
2 ^3B1g -108.5557198800
|
||
3 ^3B1g -108.5413315272
|
||
1 ^1B1u -108.9080975815
|
||
2 ^1B1u -108.6866638944
|
||
3 ^1B1u -108.4686267739
|
||
1 ^3B1u -109.0234492792
|
||
2 ^3B1u -108.9707063749
|
||
3 ^3B1u -108.5447199887
|
||
1 ^1B2g -108.9406944199
|
||
2 ^1B2g -108.4565675353
|
||
3 ^1B2g -108.3989332142
|
||
1 ^3B2g -108.9914872408
|
||
2 ^3B2g -108.4981762111
|
||
3 ^3B2g -108.4451405074
|
||
1 ^1B3g -108.9406944199
|
||
2 ^1B3g -108.4565675353
|
||
3 ^1B3g -108.3989332142
|
||
1 ^3B3g -108.9914872408
|
||
2 ^3B3g -108.4981762111
|
||
3 ^3B3g -108.4451405074
|
||
1 ^1Au -108.9253677152
|
||
2 ^1Au -108.9080981944
|
||
3 ^1Au -108.2562177588
|
||
1 ^3Au -108.9707070526
|
||
2 ^3Au -108.9362414639
|
||
3 ^3Au -108.4375001596
|
||
|
||
|
||
Total SCF energy: -108.9338493855
|
||
Total RSTAR energy: -109.2618209520
|
||
Total CC3 energy: -109.2770710631
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5809390 | 15.80816 | 127501.379 | 0.55 |
|
||
| ^1Ag | 2 | 0.6569721 | 17.87712 | 144188.717 | 0.32 |
|
||
| ^1Ag | 3 | 0.6570117 | 17.87820 | 144197.391 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7619284 | 20.73313 | 167223.962 | 6.88 |
|
||
| ^3Ag | 2 | 0.8569884 | 23.31984 | 188087.205 | 95.55 |
|
||
| ^3Ag | 3 | 0.9607474 | 26.14327 | 210859.671 | 97.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4815075 | 13.10249 | 105678.691 | 68.65 |
|
||
| ^1B3u | 2 | 0.6612561 | 17.99369 | 145128.932 | 21.83 |
|
||
| ^1B3u | 3 | 0.7176624 | 19.52859 | 157508.697 | 2.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4080128 | 11.10259 | 89548.467 | 96.54 |
|
||
| ^3B3u | 2 | 0.5769154 | 15.69867 | 126618.294 | 1.70 |
|
||
| ^3B3u | 3 | 0.6317479 | 17.19073 | 138652.625 | 9.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4815075 | 13.10249 | 105678.691 | 68.65 |
|
||
| ^1B2u | 2 | 0.6612561 | 17.99369 | 145128.932 | 21.83 |
|
||
| ^1B2u | 3 | 0.7176624 | 19.52859 | 157508.697 | 2.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4080128 | 11.10259 | 89548.467 | 96.54 |
|
||
| ^3B2u | 2 | 0.5769154 | 15.69867 | 126618.294 | 1.70 |
|
||
| ^3B2u | 3 | 0.6317479 | 17.19073 | 138652.625 | 9.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6569730 | 17.87714 | 144188.900 | 0.16 |
|
||
| ^1B1g | 2 | 0.6570115 | 17.87819 | 144197.358 | 0.00 |
|
||
| ^1B1g | 3 | 0.7261354 | 19.75915 | 159368.307 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5842943 | 15.89946 | 128237.767 | 0.20 |
|
||
| ^3B1g | 2 | 0.6237966 | 16.97437 | 136907.528 | 0.13 |
|
||
| ^3B1g | 3 | 0.6418945 | 17.46684 | 140879.557 | 0.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3463010 | 9.42333 | 76004.279 | 96.39 |
|
||
| ^1B1u | 2 | 0.5386134 | 14.65642 | 118211.976 | 96.87 |
|
||
| ^1B1u | 3 | 0.7854328 | 21.37271 | 172382.568 | 91.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2383894 | 6.48691 | 52320.432 | 99.48 |
|
||
| ^3B1u | 2 | 0.2882487 | 7.84365 | 63263.275 | 99.45 |
|
||
| ^3B1u | 3 | 0.7057852 | 19.20539 | 154901.935 | 92.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3187274 | 8.67301 | 69952.570 | 92.96 |
|
||
| ^1B2g | 2 | 0.7761784 | 21.12089 | 170351.456 | 52.17 |
|
||
| ^1B2g | 3 | 0.8111848 | 22.07346 | 178034.473 | 65.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2684392 | 7.30460 | 58915.600 | 98.57 |
|
||
| ^3B2g | 2 | 0.7332646 | 19.95314 | 160932.970 | 31.64 |
|
||
| ^3B2g | 3 | 0.7523475 | 20.47242 | 165121.179 | 94.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3187274 | 8.67301 | 69952.570 | 92.96 |
|
||
| ^1B3g | 2 | 0.7761784 | 21.12089 | 170351.456 | 52.17 |
|
||
| ^1B3g | 3 | 0.8111848 | 22.07346 | 178034.473 | 65.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2684392 | 7.30460 | 58915.600 | 98.57 |
|
||
| ^3B3g | 2 | 0.7332646 | 19.95314 | 160932.970 | 31.64 |
|
||
| ^3B3g | 3 | 0.7523475 | 20.47242 | 165121.179 | 94.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3307023 | 8.99887 | 72580.756 | 97.94 |
|
||
| ^1Au | 2 | 0.3463011 | 9.42333 | 76004.303 | 96.39 |
|
||
| ^1Au | 3 | 0.8997750 | 24.48412 | 197477.788 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2882417 | 7.84345 | 63261.730 | 99.45 |
|
||
| ^3Au | 2 | 0.3187899 | 8.67471 | 69966.295 | 98.96 |
|
||
| ^3Au | 3 | 0.7417536 | 20.18414 | 162796.102 | 1.11 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6961320291
|
||
2 ^1Ag -108.6200989223
|
||
3 ^1Ag -108.6200594027
|
||
1 ^3Ag -108.5151426209
|
||
2 ^3Ag -108.4200826927
|
||
3 ^3Ag -108.3163237013
|
||
1 ^1B3u -108.7955635140
|
||
2 ^1B3u -108.6158149896
|
||
3 ^1B3u -108.5594086280
|
||
1 ^3B3u -108.8690582246
|
||
2 ^3B3u -108.7001556606
|
||
3 ^3B3u -108.6453232126
|
||
1 ^1B2u -108.7955635140
|
||
2 ^1B2u -108.6158149896
|
||
3 ^1B2u -108.5594086280
|
||
1 ^3B2u -108.8690582246
|
||
2 ^3B2u -108.7001556606
|
||
3 ^3B2u -108.6453232126
|
||
1 ^1B1g -108.6200980874
|
||
2 ^1B1g -108.6200595495
|
||
3 ^1B1g -108.5509356189
|
||
1 ^3B1g -108.6927768004
|
||
2 ^3B1g -108.6532744604
|
||
3 ^3B1g -108.6351765648
|
||
1 ^1B1u -108.9307700844
|
||
2 ^1B1u -108.7384576667
|
||
3 ^1B1u -108.4916382846
|
||
1 ^3B1u -109.0386816338
|
||
2 ^3B1u -108.9888223702
|
||
3 ^3B1u -108.5712859095
|
||
1 ^1B2g -108.9583436985
|
||
2 ^1B2g -108.5008927097
|
||
3 ^1B2g -108.4658863088
|
||
1 ^3B2g -109.0086318341
|
||
2 ^3B2g -108.5438064897
|
||
3 ^3B2g -108.5247236061
|
||
1 ^1B3g -108.9583436985
|
||
2 ^1B3g -108.5008927097
|
||
3 ^1B3g -108.4658863088
|
||
1 ^3B3g -109.0086318341
|
||
2 ^3B3g -108.5438064897
|
||
3 ^3B3g -108.5247236061
|
||
1 ^1Au -108.9463688008
|
||
2 ^1Au -108.9307699756
|
||
3 ^1Au -108.3772960495
|
||
1 ^3Au -108.9888294110
|
||
2 ^3Au -108.9582811641
|
||
3 ^3Au -108.5353174381
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1315.624 249.560
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:12:59 2019
|
||
Host name : nazare077.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 21 minutes 56 seconds
|
||
Total wall time used in DALTON: 4 minutes 10 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:12:59 2019
|
||
Host name : nazare077.cluster
|