18912 lines
858 KiB
Plaintext
18912 lines
858 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
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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,
|
||
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) : Thu Jan 23 20:06:26 2020
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Host name : nazare023.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-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
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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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
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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|
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Content of the .dal input file
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||
----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
2 0
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*CCEXCI
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||
.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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|
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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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 3.000
|
||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
|
||
|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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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-pVQZ"
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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 1.50000000 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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||
|
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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
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
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 1.5000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000
|
||
|
||
|
||
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: 1.587532 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.587532
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 17.645670 0.000000 1.000000 0.000000
|
||
IC 17.645670 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 28640.40 MHz ( 0.955341 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 16.333333333333 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
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: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.37 seconds
|
||
Total CPU time used in HERMIT: 2.56 seconds
|
||
Total wall time used in HERMIT: 0.65 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
|
||
-15.670204 -1.181936 -0.539785
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.579397
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.579397
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.671289 -0.868177 -0.346210
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.438003
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.438003
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:06:27 2020
|
||
Host name : nazare023.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 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** 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 )
|
||
CPU time used in FORMSUP is 0.20 seconds
|
||
WALL time used in FORMSUP is 0.20 seconds
|
||
@ 1 -108.516500200 1.71D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011984
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.634222979 2.92D-01 -1.18D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011607
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.638798627 7.02D-02 -4.58D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012053
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.639287390 1.38D-02 -4.89D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011524
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.639309545 3.08D-03 -2.22D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011596
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.639310607 5.60D-04 -1.06D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011557
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.639310638 6.49D-05 -3.18D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011561
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.639310639 9.50D-06 -5.13D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011560
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.639310639 9.77D-07 -1.17D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.639310638954 9.77D-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 -15.80069068 -1.20212607 -0.56601045 0.26552180 0.41443478
|
||
0.78252838 1.13934873 1.24562556 1.54740110 2.43159605
|
||
2.66854047 2.92618340 2.97275743 3.20176969 3.96197827
|
||
6.33298066 6.75022468 7.10287251 7.12106609 8.72568289
|
||
8.72722373 8.86883058 9.39185202
|
||
|
||
2 B3u -0.47190811 0.38049586 0.87694671 1.35818488 2.47390130
|
||
2.55660904 3.13140705 3.23998786 6.76494849 6.98733105
|
||
8.60296906 8.70185620 8.89533199 9.29001999 10.75584725
|
||
25.83582155
|
||
|
||
3 B2u -0.47190811 0.38049586 0.87694671 1.35818488 2.47390130
|
||
2.55660904 3.13140705 3.23998786 6.76494849 6.98733105
|
||
8.60296906 8.70185620 8.89533199 9.29001999 10.75584725
|
||
25.83582155
|
||
|
||
4 B1g 0.78252838 2.43159605 2.92618340 6.75022468 7.10287251
|
||
8.72568289 8.86883058 10.55622679
|
||
|
||
5 B1u -15.80005886 -0.91239440 0.19278778 0.37459525 0.56412878
|
||
1.02943697 1.22474128 1.39872576 2.47977154 2.97858766
|
||
2.99905793 3.09474931 3.19739954 4.26045894 5.11353558
|
||
6.76907445 7.13194666 7.70081278 8.07541158 8.69532922
|
||
9.05715983 9.21776121
|
||
|
||
6 B2g -0.02153283 0.46142830 1.32071710 1.53359822 2.75127280
|
||
3.16858549 3.27464558 3.92401073 7.26798438 8.13610634
|
||
8.63255459 8.79335206 9.32280115 10.09371516 13.15436283
|
||
26.03466265
|
||
|
||
7 B3g -0.02153283 0.46142830 1.32071710 1.53359822 2.75127280
|
||
3.16858549 3.27464558 3.92401073 7.26798438 8.13610634
|
||
8.63255459 8.79335206 9.32280115 10.09371516 13.15436283
|
||
26.03466265
|
||
|
||
8 Au 1.02943697 2.99905793 3.19739954 7.13194666 7.70081278
|
||
9.05715983 9.21776121 11.05072130
|
||
|
||
E(LUMO) : -0.02153283 au (symmetry 7)
|
||
- E(HOMO) : -0.47190811 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.45037528 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.555 0.288
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.639310638954
|
||
@ Nuclear repulsion: 16.333333333333
|
||
@ Electronic energy: -124.972643972288
|
||
|
||
@ Final gradient norm: 0.000000976945
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:06:27 2020
|
||
Host name : nazare023.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 23Jan20 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 0.7087 -0.0063 0.0037 0.0908 -0.0130 -0.0000 0.2309
|
||
2 N :s 0.0047 0.6472 0.2020 0.0862 -0.0372 0.0000 1.3638
|
||
3 N :s 0.0015 0.0059 -0.0070 -0.7875 0.1565 0.0000 -2.0080
|
||
4 N :s -0.0058 -0.0096 0.0079 -0.2455 0.0888 -0.0000 1.6212
|
||
5 N :s -0.0027 -0.0594 0.1179 3.2342 -0.3666 -0.0000 3.8480
|
||
6 N :pz -0.0091 -0.1317 0.6643 -0.1016 -0.2232 -0.0000 0.0603
|
||
7 N :pz 0.0050 0.0002 -0.0097 0.1110 0.8997 0.0000 -0.2289
|
||
8 N :pz 0.0055 0.0059 -0.0063 -0.5274 -3.8334 -0.0000 0.8583
|
||
9 N :pz 0.0022 0.0195 -0.0267 0.1991 1.5555 0.0000 -0.4242
|
||
10 N :dxx -0.0006 0.0014 0.0009 -0.0295 0.0025 0.0807 -0.0799
|
||
11 N :dyy -0.0006 0.0014 0.0009 -0.0295 0.0025 -0.0807 -0.0799
|
||
12 N :dzz -0.0008 0.0031 -0.0021 -0.0317 0.0114 -0.0000 -0.0508
|
||
13 N :dxx 0.0018 -0.0055 0.0008 -0.0558 0.0111 -0.3620 -0.1106
|
||
14 N :dyy 0.0018 -0.0055 0.0008 -0.0558 0.0111 0.3620 -0.1106
|
||
15 N :dzz 0.0029 0.0009 -0.0077 -0.0536 0.0023 0.0000 -0.2089
|
||
16 N :dxx 0.0004 -0.0010 -0.0052 -0.5818 0.1334 0.3608 -1.3653
|
||
17 N :dyy 0.0004 -0.0010 -0.0052 -0.5818 0.1334 -0.3608 -1.3653
|
||
18 N :dzz 0.0004 0.0089 -0.0200 -0.5906 0.1240 0.0000 -1.0554
|
||
19 N :fxxz -0.0003 0.0000 -0.0000 0.0035 0.0250 -0.0004 -0.0048
|
||
20 N :fyyz -0.0003 0.0000 -0.0000 0.0035 0.0250 0.0004 -0.0048
|
||
21 N :fzzz -0.0002 -0.0004 0.0005 0.0036 0.0203 -0.0000 -0.0041
|
||
22 N :fxxz -0.0002 0.0007 -0.0018 0.0508 0.4160 -0.0032 -0.1027
|
||
23 N :fyyz -0.0002 0.0007 -0.0018 0.0508 0.4160 0.0032 -0.1027
|
||
24 N :fzzz -0.0003 -0.0019 0.0009 0.0573 0.4113 0.0000 -0.0926
|
||
25 N :g500 -0.0002 0.0005 0.0000 -0.0087 0.0010 0.0342 -0.0253
|
||
26 N :g500 -0.0003 0.0009 0.0000 -0.0175 0.0020 -0.0000 -0.0507
|
||
27 N :g500 -0.0005 0.0008 0.0001 -0.0173 0.0047 0.0338 -0.0404
|
||
28 N :g500 -0.0002 0.0005 0.0000 -0.0087 0.0010 -0.0342 -0.0253
|
||
29 N :g500 -0.0005 0.0008 0.0001 -0.0173 0.0047 -0.0338 -0.0404
|
||
30 N :g500 -0.0003 0.0008 -0.0005 -0.0096 0.0054 -0.0000 -0.0169
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.0626 -0.0335 -0.0000 0.0568 0.0000 0.4146
|
||
2 N :s -0.4565 -0.2375 -0.0000 -0.1166 0.0000 0.9942
|
||
3 N :s 0.5264 0.4827 0.0000 -1.1082 -0.0000 -5.1211
|
||
4 N :s -1.1622 -1.2920 -0.0000 2.2736 0.0000 7.9695
|
||
5 N :s -0.2424 0.0036 0.0000 0.1297 0.0000 3.0524
|
||
6 N :pz -0.2912 0.6615 -0.0000 0.5789 0.0000 -0.1777
|
||
7 N :pz -1.4321 2.2941 -0.0000 -0.2059 -0.0000 0.0363
|
||
8 N :pz 6.1660 -8.8056 0.0000 0.4441 -0.0000 -0.3138
|
||
9 N :pz -1.2271 0.5948 -0.0000 0.0715 0.0000 -0.0040
|
||
10 N :dxx -0.0121 -0.0178 -0.0278 0.0183 0.1849 -0.1742
|
||
11 N :dyy -0.0121 -0.0178 0.0278 0.0183 -0.1849 -0.1742
|
||
12 N :dzz 0.0681 0.0700 -0.0000 -0.1141 -0.0000 -0.1493
|
||
13 N :dxx 0.1530 0.1718 0.1632 -0.4765 -1.2883 -0.2803
|
||
14 N :dyy 0.1530 0.1718 -0.1632 -0.4765 1.2883 -0.2803
|
||
15 N :dzz -0.1548 -0.2398 0.0000 0.6608 0.0000 -0.5481
|
||
16 N :dxx -0.0414 0.0096 -0.0821 0.0138 0.2851 -1.4561
|
||
17 N :dyy -0.0414 0.0096 0.0821 0.0138 -0.2851 -1.4561
|
||
18 N :dzz 0.7114 0.5081 -0.0000 -0.5653 -0.0000 -1.3854
|
||
19 N :fxxz -0.0382 0.0560 0.0345 -0.0100 0.0030 0.0068
|
||
20 N :fyyz -0.0382 0.0560 -0.0345 -0.0100 -0.0030 0.0068
|
||
21 N :fzzz -0.0332 0.0465 -0.0000 -0.0077 -0.0000 0.0068
|
||
22 N :fxxz -0.6623 1.0166 -0.3350 -0.0720 -0.0254 0.0107
|
||
23 N :fyyz -0.6623 1.0166 0.3350 -0.0720 0.0254 0.0107
|
||
24 N :fzzz -0.6575 1.0463 -0.0000 -0.1935 0.0000 0.1114
|
||
25 N :g500 -0.0044 -0.0067 -0.0129 0.0108 0.0892 -0.0574
|
||
26 N :g500 -0.0088 -0.0135 0.0000 0.0216 -0.0000 -0.1149
|
||
27 N :g500 0.0152 0.0186 -0.0092 -0.0283 0.0856 -0.1031
|
||
28 N :g500 -0.0044 -0.0067 0.0129 0.0108 -0.0892 -0.0574
|
||
29 N :g500 0.0152 0.0186 0.0092 -0.0283 -0.0856 -0.1031
|
||
30 N :g500 0.0205 0.0303 -0.0000 -0.0493 -0.0000 -0.0509
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6183 0.3560 0.1730 -0.7972 0.1736 -0.0000 -0.7106
|
||
2 N :px 0.0016 -0.8172 -0.1064 -2.3201 -0.3271 0.0000 2.0568
|
||
3 N :px -0.0469 3.5636 0.4812 9.5238 1.4096 -0.0000 -9.0360
|
||
4 N :px 0.0466 -1.1997 -0.0977 -0.8094 -0.2084 0.0000 0.8085
|
||
5 N :dxz -0.0037 -0.0184 0.1395 0.0050 -0.2303 -0.0000 -0.0804
|
||
6 N :dxz -0.0048 0.0803 -0.5901 -0.0098 1.5159 0.0000 0.6173
|
||
7 N :dxz -0.0283 -0.0523 0.6772 0.1075 -0.4017 -0.0000 -0.1888
|
||
8 N :fxxx 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 0.0160 0.0761
|
||
9 N :fxyy 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 -0.0479 0.0761
|
||
10 N :fxzz 0.0008 -0.0209 -0.0065 -0.0547 0.0115 -0.0000 0.0804
|
||
11 N :fxxx 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 -0.1486 1.3045
|
||
12 N :fxyy 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 0.4459 1.3045
|
||
13 N :fxzz 0.0090 -0.3849 -0.0312 -1.0758 -0.5053 0.0000 1.2799
|
||
14 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 0.0018 -0.0411
|
||
15 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 -0.0055 -0.0411
|
||
16 N :g500 -0.0011 -0.0090 0.0566 -0.0007 -0.1097 0.0000 -0.0365
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px -0.1095 -0.0282 0.0000 -4.1684
|
||
2 N :px 0.3844 -0.1723 0.0000 0.6022
|
||
3 N :px -1.6759 0.9690 -0.0000 5.3395
|
||
4 N :px 0.1161 -0.0649 -0.0000 0.8419
|
||
5 N :dxz 0.2650 0.0292 -0.0000 0.1680
|
||
6 N :dxz -1.9350 0.2838 0.0000 -0.6790
|
||
7 N :dxz 0.4992 -0.0553 -0.0000 0.0562
|
||
8 N :fxxx 0.0100 -0.0304 -0.0037 0.1485
|
||
9 N :fxyy 0.0100 -0.0304 0.0112 0.1485
|
||
10 N :fxzz 0.0361 0.0603 -0.0000 0.0751
|
||
11 N :fxxx 0.3399 -0.1168 -0.0040 -0.5295
|
||
12 N :fxyy 0.3399 -0.1168 0.0121 -0.5295
|
||
13 N :fxzz -0.0289 -0.1850 0.0000 -0.4864
|
||
14 N :g500 0.1317 0.1282 -0.1429 0.0749
|
||
15 N :g500 0.1317 0.1282 0.4288 0.0749
|
||
16 N :g500 0.1111 -0.2278 -0.0000 0.0635
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6183 0.3560 0.1730 -0.7972 0.1736 -0.0000 -0.7106
|
||
2 N :py 0.0016 -0.8172 -0.1064 -2.3201 -0.3271 0.0000 2.0568
|
||
3 N :py -0.0469 3.5636 0.4812 9.5238 1.4096 -0.0000 -9.0360
|
||
4 N :py 0.0466 -1.1997 -0.0977 -0.8094 -0.2084 0.0000 0.8085
|
||
5 N :dyz -0.0037 -0.0184 0.1395 0.0050 -0.2303 -0.0000 -0.0804
|
||
6 N :dyz -0.0048 0.0803 -0.5901 -0.0098 1.5159 0.0000 0.6173
|
||
7 N :dyz -0.0283 -0.0523 0.6772 0.1075 -0.4017 0.0000 -0.1888
|
||
8 N :fxxy 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 -0.0479 0.0761
|
||
9 N :fyyy 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 0.0160 0.0761
|
||
10 N :fyzz 0.0008 -0.0209 -0.0065 -0.0547 0.0115 0.0000 0.0804
|
||
11 N :fxxy 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 0.4459 1.3045
|
||
12 N :fyyy 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 -0.1486 1.3045
|
||
13 N :fyzz 0.0090 -0.3849 -0.0312 -1.0758 -0.5053 0.0000 1.2799
|
||
14 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 -0.0055 -0.0411
|
||
15 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 0.0018 -0.0411
|
||
16 N :g500 -0.0011 -0.0090 0.0566 -0.0007 -0.1097 -0.0000 -0.0365
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py -0.1095 -0.0282 -0.0000 -4.1684
|
||
2 N :py 0.3844 -0.1723 -0.0000 0.6022
|
||
3 N :py -1.6759 0.9690 0.0000 5.3395
|
||
4 N :py 0.1161 -0.0649 0.0000 0.8419
|
||
5 N :dyz 0.2650 0.0292 -0.0000 0.1680
|
||
6 N :dyz -1.9350 0.2838 0.0000 -0.6790
|
||
7 N :dyz 0.4992 -0.0553 -0.0000 0.0562
|
||
8 N :fxxy 0.0100 -0.0304 0.0112 0.1485
|
||
9 N :fyyy 0.0100 -0.0304 -0.0037 0.1485
|
||
10 N :fyzz 0.0361 0.0603 0.0000 0.0751
|
||
11 N :fxxy 0.3399 -0.1168 0.0121 -0.5295
|
||
12 N :fyyy 0.3399 -0.1168 -0.0040 -0.5295
|
||
13 N :fyzz -0.0289 -0.1850 -0.0000 -0.4864
|
||
14 N :g500 0.1317 0.1282 0.4288 0.0749
|
||
15 N :g500 0.1317 0.1282 -0.1429 0.0749
|
||
16 N :g500 0.1111 -0.2278 -0.0000 0.0635
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1614 0.0555 -0.3697 -0.2000 0.0000 -0.2356 2.4247
|
||
2 N :dxy -0.7240 -0.3263 2.5766 0.8269 -0.0000 0.7944 -8.8969
|
||
3 N :dxy 0.7216 0.1641 -0.5701 -0.0603 0.0000 -0.0960 0.6981
|
||
4 N :fxyz -0.0008 -0.0691 -0.0060 0.0074 -0.0000 0.8188 0.0931
|
||
5 N :fxyz -0.0065 0.6700 0.0508 0.0672 0.0000 -0.3351 -0.0415
|
||
6 N :g500 0.0684 0.0257 -0.1784 -0.1627 0.2040 -0.0734 0.8871
|
||
7 N :g500 0.0684 0.0257 -0.1784 -0.1627 -0.2040 -0.0734 0.8871
|
||
8 N :g500 0.0676 0.0185 -0.1713 0.3565 0.0000 -0.1029 0.9332
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.3540
|
||
2 N :dxy 14.1639
|
||
3 N :dxy -0.7612
|
||
6 N :g500 -1.5645
|
||
7 N :g500 -1.5645
|
||
8 N :g500 -1.5940
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7087 -0.0026 0.0174 -0.0664 0.0726 0.0000 -0.1680
|
||
2 N :s 0.0043 0.7070 -0.2790 -0.2671 0.0724 0.0000 -0.9630
|
||
3 N :s 0.0014 0.0143 -0.1020 0.4907 -1.0128 -0.0000 1.2623
|
||
4 N :s -0.0048 0.0088 -0.0135 0.3855 -1.5523 0.0000 -0.4718
|
||
5 N :s -0.0027 -0.0200 -0.8991 -1.9448 11.7270 -0.0000 -1.5900
|
||
6 N :pz -0.0088 0.1893 0.5504 0.5784 0.2242 -0.0000 -0.6464
|
||
7 N :pz 0.0058 -0.0033 0.1367 -0.2183 -0.3713 0.0000 -0.4561
|
||
8 N :pz 0.0017 -0.0126 -0.5993 0.9712 1.5801 -0.0000 1.7014
|
||
9 N :pz 0.0020 -0.0162 1.2613 -1.0036 -4.4042 0.0000 -1.0765
|
||
10 N :dxx -0.0006 0.0023 -0.0056 0.0165 -0.0344 0.0806 0.0377
|
||
11 N :dyy -0.0006 0.0023 -0.0056 0.0165 -0.0344 -0.0806 0.0377
|
||
12 N :dzz -0.0009 0.0018 -0.0095 0.0298 -0.0135 -0.0000 0.0748
|
||
13 N :dxx 0.0017 -0.0018 -0.0208 0.0498 -0.0353 -0.3585 0.1453
|
||
14 N :dyy 0.0017 -0.0018 -0.0208 0.0498 -0.0353 0.3585 0.1453
|
||
15 N :dzz 0.0030 -0.0063 0.0299 -0.0067 -0.1666 -0.0000 -0.0441
|
||
16 N :dxx 0.0005 0.0044 -0.0454 0.3607 -1.0704 0.4522 0.7365
|
||
17 N :dyy 0.0005 0.0044 -0.0454 0.3607 -1.0704 -0.4522 0.7365
|
||
18 N :dzz 0.0010 0.0012 -0.1674 0.6650 -0.6141 0.0000 1.6902
|
||
19 N :fxxz -0.0002 0.0001 0.0058 -0.0096 -0.0114 -0.0004 -0.0211
|
||
20 N :fyyz -0.0002 0.0001 0.0058 -0.0096 -0.0114 0.0004 -0.0211
|
||
22 N :fxxz 0.0002 0.0004 0.0685 -0.1078 -0.1576 0.0062 -0.2379
|
||
23 N :fyyz 0.0002 0.0004 0.0685 -0.1078 -0.1576 -0.0062 -0.2379
|
||
24 N :fzzz -0.0000 0.0007 0.0867 -0.1459 -0.2265 0.0000 -0.3352
|
||
25 N :g500 -0.0002 0.0005 -0.0007 0.0042 -0.0124 0.0329 0.0099
|
||
26 N :g500 -0.0003 0.0009 -0.0014 0.0084 -0.0249 0.0000 0.0198
|
||
27 N :g500 -0.0004 0.0010 -0.0034 0.0124 -0.0188 0.0333 0.0309
|
||
28 N :g500 -0.0002 0.0005 -0.0007 0.0042 -0.0124 -0.0329 0.0099
|
||
29 N :g500 -0.0004 0.0010 -0.0034 0.0124 -0.0188 -0.0333 0.0309
|
||
30 N :g500 -0.0003 0.0006 -0.0043 0.0108 0.0008 -0.0000 0.0281
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1668 0.0380 0.0467 -0.0000 0.3963
|
||
2 N :s 1.0238 0.2199 0.0862 -0.0000 0.9294
|
||
3 N :s -2.1481 -1.2105 0.7035 -0.0000 -6.0550
|
||
4 N :s 0.5482 0.0001 -1.1017 0.0000 8.3559
|
||
5 N :s 12.0371 1.0371 -4.7772 -0.0000 8.4263
|
||
6 N :pz -0.3339 -0.2224 -0.4688 0.0000 -0.1501
|
||
7 N :pz -0.3674 -4.4383 0.5225 0.0000 0.1906
|
||
8 N :pz 1.2873 18.4344 -2.0590 -0.0000 -1.1475
|
||
9 N :pz -3.7292 -0.0865 2.4559 0.0000 -1.6506
|
||
10 N :dxx -0.0738 -0.0040 0.0114 0.1444 -0.1717
|
||
11 N :dyy -0.0738 -0.0040 0.0114 -0.1444 -0.1717
|
||
12 N :dzz -0.0140 -0.0422 -0.0607 -0.0000 -0.1523
|
||
13 N :dxx -0.0847 -0.1462 -0.1799 -1.0708 -0.3604
|
||
14 N :dyy -0.0847 -0.1462 -0.1799 1.0708 -0.3604
|
||
15 N :dzz -0.3524 -0.0144 0.6412 -0.0000 -0.6867
|
||
16 N :dxx -1.8902 -0.5884 0.6212 0.2842 -2.1515
|
||
17 N :dyy -1.8902 -0.5884 0.6212 -0.2842 -2.1515
|
||
18 N :dzz -0.4693 -2.2211 -1.0072 0.0000 -1.3651
|
||
19 N :fxxz -0.0139 -0.0950 0.0451 -0.0140 0.0086
|
||
20 N :fyyz -0.0139 -0.0950 0.0451 0.0140 0.0086
|
||
21 N :fzzz -0.0018 -0.0793 0.0177 0.0000 0.0165
|
||
22 N :fxxz -0.1601 -1.6978 0.4680 0.1631 0.1516
|
||
23 N :fyyz -0.1601 -1.6978 0.4680 -0.1631 0.1516
|
||
24 N :fzzz -0.2895 -1.9879 0.7955 0.0000 0.0287
|
||
25 N :g500 -0.0264 -0.0056 0.0132 0.0679 -0.0599
|
||
26 N :g500 -0.0529 -0.0112 0.0265 0.0000 -0.1199
|
||
27 N :g500 -0.0375 -0.0181 0.0024 0.0739 -0.1179
|
||
28 N :g500 -0.0264 -0.0056 0.0132 -0.0679 -0.0599
|
||
29 N :g500 -0.0375 -0.0181 0.0024 -0.0739 -0.1179
|
||
30 N :g500 0.0022 -0.0055 -0.0419 -0.0000 -0.0404
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6770 -0.4072 -0.4049 0.6229 -0.0000 0.4126 0.6219
|
||
2 N :px 0.0539 0.9167 -0.9778 2.5978 0.0000 -1.4358 -2.2187
|
||
3 N :px -0.2668 -3.9641 4.0793 -10.5572 0.0000 6.3435 9.4292
|
||
4 N :px 0.2576 1.9175 -1.1913 0.8856 0.0000 -1.0511 -0.6583
|
||
5 N :dxz 0.0001 -0.0102 0.1310 0.0711 -0.0000 0.1620 -0.1166
|
||
6 N :dxz 0.0100 0.0648 -0.5766 -0.3318 0.0000 -1.4799 1.1048
|
||
7 N :dxz 0.0112 -0.0489 1.2568 0.8226 -0.0000 0.8749 -0.9281
|
||
8 N :fxxx 0.0019 0.0233 -0.0254 0.0582 0.0153 -0.0546 -0.0678
|
||
9 N :fxyy 0.0019 0.0233 -0.0254 0.0582 -0.0459 -0.0546 -0.0678
|
||
10 N :fxzz 0.0013 0.0227 -0.0174 0.0606 -0.0000 -0.0392 -0.0852
|
||
11 N :fxxx 0.0293 0.4195 -0.4491 1.1592 -0.1556 -0.8791 -1.3148
|
||
12 N :fxyy 0.0293 0.4195 -0.4491 1.1592 0.4667 -0.8791 -1.3148
|
||
13 N :fxzz 0.0272 0.4262 -0.4837 1.1631 0.0000 -0.9939 -1.1090
|
||
14 N :g500 -0.0003 -0.0041 0.0461 0.0267 -0.0014 0.0676 -0.0466
|
||
15 N :g500 -0.0003 -0.0041 0.0461 0.0267 0.0043 0.0676 -0.0466
|
||
16 N :g500 -0.0003 -0.0061 0.0528 0.0265 -0.0000 0.0849 -0.0588
|
||
|
||
Orbital 8 9 10
|
||
1 N :px 0.1381 0.0000 1.0959
|
||
2 N :px 0.7235 -0.0000 -0.1947
|
||
3 N :px -2.8311 -0.0000 -1.2182
|
||
4 N :px -0.1686 -0.0000 -0.4022
|
||
5 N :dxz 0.0380 0.0000 0.6683
|
||
6 N :dxz -0.0259 0.0000 -2.2272
|
||
7 N :dxz 1.1535 0.0000 0.5134
|
||
9 N :fxyy -0.0038 -0.0252 0.0072
|
||
10 N :fxzz 0.0678 0.0000 -0.1981
|
||
11 N :fxxx 0.4313 0.0018 0.1056
|
||
12 N :fxyy 0.4313 -0.0053 0.1056
|
||
13 N :fxzz -0.5468 0.0000 -0.0070
|
||
14 N :g500 0.0184 -0.1455 0.0718
|
||
15 N :g500 0.0184 0.4365 0.0718
|
||
16 N :g500 -0.0030 -0.0000 0.4193
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6770 -0.4072 -0.4049 0.6229 -0.0000 0.4126 0.6219
|
||
2 N :py 0.0539 0.9167 -0.9778 2.5978 0.0000 -1.4358 -2.2187
|
||
3 N :py -0.2668 -3.9641 4.0793 -10.5572 -0.0000 6.3435 9.4292
|
||
4 N :py 0.2576 1.9175 -1.1913 0.8856 0.0000 -1.0511 -0.6583
|
||
5 N :dyz 0.0001 -0.0102 0.1310 0.0711 -0.0000 0.1620 -0.1166
|
||
6 N :dyz 0.0100 0.0648 -0.5766 -0.3318 0.0000 -1.4799 1.1048
|
||
7 N :dyz 0.0112 -0.0489 1.2568 0.8226 0.0000 0.8749 -0.9281
|
||
8 N :fxxy 0.0019 0.0233 -0.0254 0.0582 -0.0459 -0.0546 -0.0678
|
||
9 N :fyyy 0.0019 0.0233 -0.0254 0.0582 0.0153 -0.0546 -0.0678
|
||
10 N :fyzz 0.0013 0.0227 -0.0174 0.0606 0.0000 -0.0392 -0.0852
|
||
11 N :fxxy 0.0293 0.4195 -0.4491 1.1592 0.4667 -0.8791 -1.3148
|
||
12 N :fyyy 0.0293 0.4195 -0.4491 1.1592 -0.1556 -0.8791 -1.3148
|
||
13 N :fyzz 0.0272 0.4262 -0.4837 1.1631 0.0000 -0.9939 -1.1090
|
||
14 N :g500 -0.0003 -0.0041 0.0461 0.0267 0.0043 0.0676 -0.0466
|
||
15 N :g500 -0.0003 -0.0041 0.0461 0.0267 -0.0014 0.0676 -0.0466
|
||
16 N :g500 -0.0003 -0.0061 0.0528 0.0265 -0.0000 0.0849 -0.0588
|
||
|
||
Orbital 8 9 10
|
||
1 N :py 0.1381 -0.0000 1.0959
|
||
2 N :py 0.7235 -0.0000 -0.1947
|
||
3 N :py -2.8311 0.0000 -1.2182
|
||
4 N :py -0.1686 -0.0000 -0.4022
|
||
5 N :dyz 0.0380 0.0000 0.6683
|
||
6 N :dyz -0.0259 -0.0000 -2.2272
|
||
7 N :dyz 1.1535 0.0000 0.5134
|
||
8 N :fxxy -0.0038 -0.0252 0.0072
|
||
10 N :fyzz 0.0678 -0.0000 -0.1981
|
||
11 N :fxxy 0.4313 -0.0053 0.1056
|
||
12 N :fyyy 0.4313 0.0018 0.1056
|
||
13 N :fyzz -0.5468 -0.0000 -0.0070
|
||
14 N :g500 0.0184 0.4365 0.0718
|
||
15 N :g500 0.0184 -0.1455 0.0718
|
||
16 N :g500 -0.0030 0.0000 0.4193
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1612 0.2888 -0.1343 0.0000 0.2755 0.4767 1.8605
|
||
2 N :dxy -0.7169 -2.1417 1.0032 -0.0000 -1.1693 -1.5354 -5.6863
|
||
3 N :dxy 0.9044 0.5684 -0.5132 0.0000 0.1562 0.0451 0.6671
|
||
4 N :fxyz -0.0009 -0.0281 -0.0696 -0.0000 -0.1823 -0.8122 0.2136
|
||
5 N :fxyz 0.0123 0.3262 0.8119 0.0000 -0.0489 0.5157 -0.1418
|
||
6 N :g500 0.0658 0.1359 -0.0633 0.2043 0.0429 0.1752 0.5347
|
||
7 N :g500 0.0658 0.1359 -0.0633 -0.2043 0.0429 0.1752 0.5347
|
||
8 N :g500 0.0666 0.1479 -0.0472 0.0000 0.5860 -0.0002 0.5258
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.0437
|
||
2 N :dxy 16.7715
|
||
3 N :dxy -1.1255
|
||
4 N :fxyz -0.0271
|
||
5 N :fxyz 0.0162
|
||
6 N :g500 -1.8287
|
||
7 N :g500 -1.8287
|
||
8 N :g500 -1.7856
|
||
|
||
Total CPU time used in SIRIUS : 0.61 seconds
|
||
Total wall time used in SIRIUS : 0.30 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:06:27 2020
|
||
Host name : nazare023.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 -15.8007
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.8001
|
||
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 : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2482346430387565
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2452126964726489
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2815517481966339
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2938671614563191
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2941738506039684
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2942666829932676
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2942755010800511
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2942870352320313
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2942900378479436
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2942887054892793
|
||
Iter. 10: Coupled cluster CC2 energy : -109.2942889610977346
|
||
Iter. 11: Coupled cluster CC2 energy : -109.2942887803158101
|
||
Iter. 12: Coupled cluster CC2 energy : -109.2942887799055001
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.294288779906
|
||
Final 2-norm of the CC vector function: 1.95174167D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6393106390
|
||
|
||
Total MP2 energy: -109.2482346430
|
||
|
||
Total CC2 energy: -109.2942887799
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5402234730 14.7002284838
|
||
2 0.6176817718 16.8079760124
|
||
3 0.6343487945 17.2615087716
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.754065306878061
|
||
@@ 1 2 -108.676607008088013
|
||
@@ 1 3 -108.659939985357468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9883 %
|
||
|
||
Double Excitation Contribution : 8.0117 %
|
||
|
||
||T1||/||T2|| : 3.3885
|
||
|
||
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 | 28 | | 0.936953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 16081 | 0.062762 |
|
||
| 7 5 3 1 | 1 2 1 2 | 73 30 | 17113 | 0.062762 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.066601 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.117108 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.117108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.191821
|
||
|
||
Printed all double excitations greater than 0.056610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4742 %
|
||
|
||
Double Excitation Contribution : 15.5258 %
|
||
|
||
||T1||/||T2|| : 2.3326
|
||
|
||
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 | 85 | | 0.879598 |
|
||
| 5 5 | 2 1 | 86 | | 0.184349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 14890 | 0.088918 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | 14919 | 0.090877 |
|
||
| 6 5 2 1 | 1 1 1 1 | 57 1 | 16052 | 0.111835 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.181928 |
|
||
| 7 5 3 1 | 1 1 1 1 | 73 1 | 17084 | 0.111835 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.181928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.183820
|
||
|
||
Printed all double excitations greater than 0.078806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5017 %
|
||
|
||
Double Excitation Contribution : 11.4983 %
|
||
|
||
||T1||/||T2|| : 2.7743
|
||
|
||
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 | 55 | | -0.656264 |
|
||
| 3 3 | 1 1 | 70 | | 0.656264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.170553 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.101678 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.170553 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.101678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.188151
|
||
|
||
Printed all double excitations greater than 0.067818
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5195430376 14.1374852087
|
||
2 0.5744678019 15.6320640742
|
||
3 0.6270999584 17.0642579050
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.774745742343200
|
||
@@ 1 2 -108.719820977988064
|
||
@@ 1 3 -108.667188821546290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9946 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1080 % / 1.8974 %
|
||
|
||
||T1||/||T2|| : 5.6810
|
||
|
||
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 | 28 | | 0.942594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.036873 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.043845 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.043845 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.057033 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.057033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
|
||
Printed all single excitations greater than 0.196972
|
||
|
||
|
||
Printed all double excitations greater than 0.034672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7557 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5761 % / 2.6683 %
|
||
|
||
||T1||/||T2|| : 4.7498
|
||
|
||
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 | 85 | | 0.863033 |
|
||
| 5 5 | 2 1 | 86 | | 0.272259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.053736 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.061043 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.069303 |
|
||
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.053736 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.061043 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.069303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9175
|
||
|
||
|
||
Printed all single excitations greater than 0.195710
|
||
|
||
|
||
Printed all double excitations greater than 0.041204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4035 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3329 % / 1.2635 %
|
||
|
||
||T1||/||T2|| : 5.1774
|
||
|
||
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 | 55 | | 0.650742 |
|
||
| 3 3 | 1 1 | 70 | | 0.650742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.128259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9292
|
||
|
||
|
||
Printed all single excitations greater than 0.196371
|
||
|
||
|
||
Printed all double excitations greater than 0.037929
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4509535584 12.2710705386
|
||
2 0.5720106670 15.5652020311
|
||
3 0.6277611882 17.0822508832
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.843335221502386
|
||
@@ 2 2 -108.722278112934603
|
||
@@ 2 3 -108.666527591740916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.0650 %
|
||
|
||
Double Excitation Contribution : 20.9350 %
|
||
|
||
||T1||/||T2|| : 1.9434
|
||
|
||
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 | 66 | | 0.854089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.209459 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.154769 |
|
||
| 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | 0.099179 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.115942 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.254155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
Printed all single excitations greater than 0.177837
|
||
|
||
Printed all double excitations greater than 0.091510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2701 %
|
||
|
||
Double Excitation Contribution : 4.7299 %
|
||
|
||
||T1||/||T2|| : 4.4880
|
||
|
||
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 | 31 | | 0.969797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | 0.069984 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | 0.050479 |
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.044247 |
|
||
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | 0.073211 |
|
||
| 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | 0.068907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195213
|
||
|
||
Printed all double excitations greater than 0.043497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1215 %
|
||
|
||
Double Excitation Contribution : 7.8785 %
|
||
|
||
||T1||/||T2|| : 3.4195
|
||
|
||
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 | 16 | | 0.906422 |
|
||
| 6 5 | 1 1 | 66 | | 0.272764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.088474 |
|
||
| 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.077865 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.094625 |
|
||
| 5 1 2 5 | 15 7 1 1 | 47 95 | 21295 | 0.056921 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.097506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.191960
|
||
|
||
Printed all double excitations greater than 0.056137
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3921096829 10.6698472340
|
||
2 0.5548673355 15.0987082520
|
||
3 0.6176604258 16.8073951590
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.902179096999959
|
||
@@ 2 2 -108.739421444398829
|
||
@@ 2 3 -108.676628354060256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3513 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1740 % / 3.4747 %
|
||
|
||
||T1||/||T2|| : 4.5289
|
||
|
||
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 | 66 | | 0.959829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.073916 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.094587 |
|
||
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | -0.046742 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.060296 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.075867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.195296
|
||
|
||
|
||
Printed all double excitations greater than 0.043122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4693 % / 1.0046 %
|
||
|
||
||T1||/||T2|| : 8.1761
|
||
|
||
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 | 31 | | 0.968508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | -0.024586 |
|
||
| 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | -0.030309 |
|
||
| 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | 0.030288 |
|
||
| 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | -0.032297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198521
|
||
|
||
|
||
Printed all double excitations greater than 0.024281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5159 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0491 % / 2.4350 %
|
||
|
||
||T1||/||T2|| : 5.2632
|
||
|
||
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 | 16 | | 0.937868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.039009 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.044179 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.044948 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.045234 |
|
||
| 5 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.038343 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.063721 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.050267 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.048328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9474
|
||
|
||
|
||
Printed all single excitations greater than 0.196485
|
||
|
||
|
||
Printed all double excitations greater than 0.037332
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4509535584 12.2710705386
|
||
2 0.5720106670 15.5652020311
|
||
3 0.6277611882 17.0822508832
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.843335221502386
|
||
@@ 3 2 -108.722278112934603
|
||
@@ 3 3 -108.666527591740987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.0650 %
|
||
|
||
Double Excitation Contribution : 20.9350 %
|
||
|
||
||T1||/||T2|| : 1.9434
|
||
|
||
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 | 66 | | 0.854089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.254155 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.115942 |
|
||
| 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | 0.099179 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.154769 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.209459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
Printed all single excitations greater than 0.177837
|
||
|
||
Printed all double excitations greater than 0.091510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2701 %
|
||
|
||
Double Excitation Contribution : 4.7299 %
|
||
|
||
||T1||/||T2|| : 4.4880
|
||
|
||
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 | 39 | | 0.969797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | 0.050479 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | 0.069984 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.044247 |
|
||
| 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | 0.068907 |
|
||
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | 0.073211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195213
|
||
|
||
Printed all double excitations greater than 0.043497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1215 %
|
||
|
||
Double Excitation Contribution : 7.8785 %
|
||
|
||
||T1||/||T2|| : 3.4195
|
||
|
||
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 | 16 | | 0.906422 |
|
||
| 7 5 | 1 1 | 66 | | 0.272764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.077865 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.088474 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.097506 |
|
||
| 5 1 3 5 | 7 7 1 1 | 47 95 | 21295 | 0.056921 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.094625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.191960
|
||
|
||
Printed all double excitations greater than 0.056137
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3921096829 10.6698472340
|
||
2 0.5548673355 15.0987082520
|
||
3 0.6176604258 16.8073951590
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.902179096999959
|
||
@@ 3 2 -108.739421444398829
|
||
@@ 3 3 -108.676628354060313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3513 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1740 % / 3.4747 %
|
||
|
||
||T1||/||T2|| : 4.5289
|
||
|
||
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 | 66 | | 0.959829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.075867 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.060296 |
|
||
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | -0.046742 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.094587 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.073916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.195296
|
||
|
||
|
||
Printed all double excitations greater than 0.043122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4693 % / 1.0046 %
|
||
|
||
||T1||/||T2|| : 8.1761
|
||
|
||
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 | 39 | | 0.968508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | -0.024586 |
|
||
| 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | -0.032297 |
|
||
| 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | -0.030309 |
|
||
| 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | -0.030288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198521
|
||
|
||
|
||
Printed all double excitations greater than 0.024281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5159 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0491 % / 2.4350 %
|
||
|
||
||T1||/||T2|| : 5.2632
|
||
|
||
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 | 16 | | 0.937868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.039009 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.063721 |
|
||
| 7 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.038343 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.045234 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.044948 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.048328 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.050267 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.044179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9474
|
||
|
||
|
||
Printed all single excitations greater than 0.196485
|
||
|
||
|
||
Printed all double excitations greater than 0.037332
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6343487232 17.2615068314
|
||
2 0.6417187205 17.4620546576
|
||
3 0.8808206908 23.9683502373
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.659940056656069
|
||
@@ 4 2 -108.652570059430218
|
||
@@ 4 3 -108.413468089110168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.3413 %
|
||
|
||
Double Excitation Contribution : 16.6587 %
|
||
|
||
||T1||/||T2|| : 2.2367
|
||
|
||
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 | 32 | | 0.636854 |
|
||
| 3 2 | 1 1 | 17 | | 0.636830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.178364 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.152625 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.152631 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.178369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.182583
|
||
|
||
Printed all double excitations greater than 0.081630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.7202 %
|
||
|
||
Double Excitation Contribution : 15.2798 %
|
||
|
||
||T1||/||T2|| : 2.3547
|
||
|
||
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 | 32 | | -0.642362 |
|
||
| 3 2 | 1 1 | 17 | | 0.642372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.157734 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.157734 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.157731 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.157731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.184087
|
||
|
||
Printed all double excitations greater than 0.078179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.4515 %
|
||
|
||
Double Excitation Contribution : 81.5485 %
|
||
|
||
||T1||/||T2|| : 0.4757
|
||
|
||
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 | 32 | | 0.181170 |
|
||
| 2 3 | 2 1 | 33 | | -0.238320 |
|
||
| 3 2 | 1 1 | 17 | | 0.181164 |
|
||
| 3 2 | 2 1 | 18 | | -0.238313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.464977 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.432569 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.432588 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.464989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.085910
|
||
|
||
Printed all double excitations greater than 0.180608
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
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 0.6345047736 17.2657531775
|
||
2 0.6411893258 17.4476490954
|
||
3 0.8809338565 23.9714296325
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.659784006305102
|
||
@@ 4 2 -108.653099454116997
|
||
@@ 4 3 -108.413354923415568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4839 % / 3.5968 %
|
||
|
||
||T1||/||T2|| : 4.8483
|
||
|
||
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 | 32 | | 0.683307 |
|
||
| 3 2 | 1 1 | 17 | | 0.683330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.081521 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.067734 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.067731 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.081518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.195877
|
||
|
||
|
||
Printed all double excitations greater than 0.040401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1213 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5003 % / 4.3784 %
|
||
|
||
||T1||/||T2|| : 4.4156
|
||
|
||
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 | 32 | | 0.680648 |
|
||
| 3 2 | 1 1 | 17 | | -0.680640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.097525 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.069331 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.069331 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.097526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.195060
|
||
|
||
|
||
Printed all double excitations greater than 0.044176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.0044 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2104 % / 54.7852 %
|
||
|
||
||T1||/||T2|| : 0.9046
|
||
|
||
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 | 32 | | 0.261342 |
|
||
| 2 3 | 2 1 | 33 | | -0.384851 |
|
||
| 3 2 | 1 1 | 17 | | 0.261338 |
|
||
| 3 2 | 2 1 | 18 | | -0.384843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.391147 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.344315 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.344320 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.391154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.134171
|
||
|
||
|
||
Printed all double excitations greater than 0.148318
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2721283457 7.4049889682
|
||
2 0.3523179557 9.5870592555
|
||
3 0.5007498870 13.6260975673
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.022160434245649
|
||
@@ 5 2 -108.941970824247903
|
||
@@ 5 3 -108.793538892938898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7858 %
|
||
|
||
Double Excitation Contribution : 3.2142 %
|
||
|
||
||T1||/||T2|| : 5.4874
|
||
|
||
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 | 57 | | -0.690530 |
|
||
| 7 3 | 1 1 | 73 | | 0.690530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.045627 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.045627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196760
|
||
|
||
Printed all double excitations greater than 0.035856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8276 %
|
||
|
||
Double Excitation Contribution : 4.1724 %
|
||
|
||
||T1||/||T2|| : 4.7924
|
||
|
||
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 | 29 | | 0.582470 |
|
||
| 5 1 | 2 2 | 30 | | 0.260290 |
|
||
| 6 2 | 1 1 | 57 | | -0.518602 |
|
||
| 7 3 | 1 1 | 73 | | -0.518602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.043382 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.061768 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.061768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.195783
|
||
|
||
Printed all double excitations greater than 0.040853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2171 %
|
||
|
||
Double Excitation Contribution : 6.7829 %
|
||
|
||
||T1||/||T2|| : 3.7072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.197180 |
|
||
| 5 1 | 1 2 | 29 | | 0.833673 |
|
||
| 6 2 | 1 1 | 57 | | 0.269137 |
|
||
| 7 3 | 1 1 | 73 | | 0.269137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.069664 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.076248 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.105931 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.105931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.193098
|
||
|
||
Printed all double excitations greater than 0.052088
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1551200857 4.2210322507
|
||
2 0.2012692052 5.4768136721
|
||
3 0.3673582850 9.9963274366
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.139168694203008
|
||
@@ 5 2 -109.093019574714290
|
||
@@ 5 3 -108.926930494879301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2505 % / 0.4672 %
|
||
|
||
||T1||/||T2|| : 11.7614
|
||
|
||
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 | 57 | | 0.690673 |
|
||
| 7 3 | 1 1 | 73 | | 0.690673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004208 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003415 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004208 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003415 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006744 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.006511 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004711 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.007033 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005530 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005470 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006744 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.006511 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004711 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.007033 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005530 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005470 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.015644 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.007406 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008834 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.013381 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.007247 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007998 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003942 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.012834 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.013381 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.011456 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.007247 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.008840 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007998 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.003605 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007924 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005807 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003933 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003929 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.015644 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.007406 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008834 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003942 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003593 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003593 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005806 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009066 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004348 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003515 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005961 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009066 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005961 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008324 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.006188 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.007469 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004734 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.006414 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005853 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005219 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009209 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006021 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003768 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009209 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006021 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006949 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003762 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003893 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005806 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009066 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005961 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009066 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004348 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003515 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005961 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009209 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006021 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.006188 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.007469 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004734 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.006414 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.005853 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.005219 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006949 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003768 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | -0.003762 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003893 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009209 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006021 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008324 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.012834 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.011456 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.008840 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.003605 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007924 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005807 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003933 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.199281
|
||
|
||
|
||
Printed all double excitations greater than 0.003389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1897 % / 0.5717 %
|
||
|
||
||T1||/||T2|| : 11.4166
|
||
|
||
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 | 57 | | 0.695457 |
|
||
| 7 3 | 1 1 | 73 | | -0.695457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003917 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003917 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006915 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.006863 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004839 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.007438 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005700 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005726 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.006915 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006863 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004839 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.007438 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005700 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005726 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.016218 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.007780 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008983 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.014488 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.013406 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.009740 |
|
||
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004267 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009461 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006799 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003698 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003748 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004604 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004794 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.012951 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.014488 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008397 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.013406 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.008037 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.009740 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004267 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009461 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006799 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003698 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004604 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004794 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.016218 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.007780 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008983 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003748 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005549 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008919 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004578 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003645 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005926 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009247 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.006221 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.007894 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004738 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.006263 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006159 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005087 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003623 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008910 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.005925 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005549 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008919 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004578 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003645 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005926 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.006221 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.007894 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.004738 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.006263 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006159 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.005087 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003623 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008910 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.005925 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009247 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004990 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004270 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.003561 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.004111 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004965 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.004385 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004990 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004270 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.012951 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.003561 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008397 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.008037 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.004111 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004965 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.004385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.003490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5097 % / 1.0309 %
|
||
|
||
||T1||/||T2|| : 7.9944
|
||
|
||
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 | 29 | | 0.911786 |
|
||
| 5 1 | 2 2 | 30 | | 0.357125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043452 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043452 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.035449 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.035449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198453
|
||
|
||
|
||
Printed all double excitations greater than 0.024824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2361760856 6.4266782074
|
||
2 0.4438600966 12.0780476240
|
||
3 0.6471830396 17.6107463451
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.058112694273007
|
||
@@ 6 2 -108.850428683307641
|
||
@@ 6 3 -108.647105740293270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6215 %
|
||
|
||
Double Excitation Contribution : 6.3785 %
|
||
|
||
||T1||/||T2|| : 3.8312
|
||
|
||
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 | 17 | | 0.955386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.073092 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.059536 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.127539 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.106216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.193516
|
||
|
||
Printed all double excitations greater than 0.050511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0915 %
|
||
|
||
Double Excitation Contribution : 2.9085 %
|
||
|
||
||T1||/||T2|| : 5.7777
|
||
|
||
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 | 33 | | 0.926544 |
|
||
| 5 2 | 2 1 | 34 | | 0.304207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.036808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.197070
|
||
|
||
Printed all double excitations greater than 0.034109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9678 %
|
||
|
||
Double Excitation Contribution : 7.0322 %
|
||
|
||
||T1||/||T2|| : 3.6360
|
||
|
||
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 | 33 | | -0.268235 |
|
||
| 5 2 | 2 1 | 34 | | 0.918995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 26 5 1 2 | 114 20 | 2299 | 0.056319 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.117129 |
|
||
| 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | 0.062759 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | 0.105206 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | 5864 | 0.063871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.192840
|
||
|
||
Printed all double excitations greater than 0.053037
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2020708277 5.4986269294
|
||
2 0.4006220230 10.9014797911
|
||
3 0.6403831454 17.4257118121
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.092217952234137
|
||
@@ 6 2 -108.893666756895840
|
||
@@ 6 3 -108.653905634466284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5506 % / 1.2145 %
|
||
|
||
||T1||/||T2|| : 7.4603
|
||
|
||
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 | 17 | | 0.976221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.027854 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040840 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051979 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.040842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198227
|
||
|
||
|
||
Printed all double excitations greater than 0.026571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1937 % / 0.6132 %
|
||
|
||
||T1||/||T2|| : 11.0873
|
||
|
||
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 | 33 | | 0.917952 |
|
||
| 5 2 | 2 1 | 34 | | 0.341193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.007187 |
|
||
| 5 2 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004030 |
|
||
| 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007633 |
|
||
| 5 2 1 1 | 8 1 2 1 | 36 1 | (-) 36 | 0.004559 |
|
||
| 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005491 |
|
||
| 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.004036 |
|
||
| 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | -0.005238 |
|
||
| 5 2 1 1 | 3 6 1 2 | 3 21 | (-) 2303 | -0.004850 |
|
||
| 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | -0.009536 |
|
||
| 5 2 1 1 | 6 6 1 2 | 6 21 | (-) 2306 | -0.006224 |
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.005212 |
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.011008 |
|
||
| 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007633 |
|
||
| 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | -0.004036 |
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004830 |
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.014526 |
|
||
| 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004112 |
|
||
| 7 2 3 1 | 9 6 1 2 | 81 21 | (-) 2381 | 0.004877 |
|
||
| 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | -0.009693 |
|
||
| 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | -0.007081 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.006251 |
|
||
| 1 2 5 1 | 6 8 1 2 | 94 23 | (-) 2624 | -0.003852 |
|
||
| 1 2 5 1 | 10 8 1 2 | 98 23 | (-) 2628 | 0.003769 |
|
||
| 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | 0.004464 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.016400 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.003991 |
|
||
| 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | 0.004031 |
|
||
| 5 1 1 2 | 21 11 2 1 | 49 41 | (-) 4649 | -0.003669 |
|
||
| 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | 0.004690 |
|
||
| 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | 0.007325 |
|
||
| 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | -0.006500 |
|
||
| 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | -0.008263 |
|
||
| 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | -0.013995 |
|
||
| 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | -0.014267 |
|
||
| 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | -0.009768 |
|
||
| 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | -0.012006 |
|
||
| 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | -0.004379 |
|
||
| 5 1 1 2 | 8 22 1 1 | 8 52 | (-) 5873 | -0.003882 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.010144 |
|
||
| 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | 0.006148 |
|
||
| 6 1 2 2 | 6 14 1 1 | 62 44 | (-) 5007 | -0.003657 |
|
||
| 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | -0.007015 |
|
||
| 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | -0.014049 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.008173 |
|
||
| 7 1 3 2 | 8 22 1 1 | 80 52 | (+) 5945 | -0.003769 |
|
||
| 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | 0.004685 |
|
||
| 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | 0.005206 |
|
||
| 7 1 3 2 | 14 22 1 1 | 86 52 | (-) 5951 | 0.004556 |
|
||
| 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | -0.010104 |
|
||
| 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | -0.004249 |
|
||
| 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | 0.004014 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.003745 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.003644 |
|
||
| 1 1 5 2 | 27 21 1 1 | 115 51 | (+) 5865 | 0.003609 |
|
||
| 5 4 1 3 | 6 6 2 1 | 34 63 | (-) 7164 | 0.003700 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.011738 |
|
||
| 6 1 1 1 | 3 2 1 1 | 3 2 | (-) 9401 | 0.003790 |
|
||
| 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.004027 |
|
||
| 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.003982 |
|
||
| 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004706 |
|
||
| 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | -0.005097 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.004649 |
|
||
| 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.004291 |
|
||
| 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | 0.006367 |
|
||
| 6 1 1 1 | 2 19 2 2 | 18 46 | (-) 13068 | -0.003993 |
|
||
| 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | 0.009147 |
|
||
| 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005278 |
|
||
| 6 1 1 1 | 6 20 2 2 | 22 47 | (+) 13155 | 0.003648 |
|
||
| 6 1 1 1 | 6 20 2 2 | 22 47 | (-) 13155 | -0.003659 |
|
||
| 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.004973 |
|
||
| 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.003962 |
|
||
| 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | 0.004026 |
|
||
| 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | -0.004269 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010429 |
|
||
| 5 1 2 1 | 20 23 1 1 | 52 23 | (-) 11193 | 0.004325 |
|
||
| 5 1 2 1 | 15 17 1 2 | 47 44 | (+) 12931 | 0.004889 |
|
||
| 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | 0.008243 |
|
||
| 5 1 2 1 | 18 17 1 2 | 50 44 | (+) 12934 | 0.007132 |
|
||
| 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | -0.004474 |
|
||
| 5 1 2 1 | 16 18 1 2 | 48 45 | (-) 13015 | 0.004219 |
|
||
| 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | -0.005252 |
|
||
| 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | -0.006177 |
|
||
| 5 1 2 1 | 13 20 1 2 | 45 47 | (-) 13178 | 0.003999 |
|
||
| 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | 0.005087 |
|
||
| 8 1 3 1 | 4 24 1 2 | 64 51 | (-) 13529 | -0.003649 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | -0.005530 |
|
||
| 2 1 5 1 | 4 18 1 2 | 72 45 | (+) 13039 | 0.003927 |
|
||
| 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | -0.005281 |
|
||
| 2 1 5 1 | 5 18 1 2 | 73 45 | (+) 13040 | 0.004038 |
|
||
| 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | -0.008109 |
|
||
| 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | 0.007485 |
|
||
| 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | 0.005199 |
|
||
| 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | 0.005150 |
|
||
| 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | 0.006948 |
|
||
| 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007319 |
|
||
| 2 1 5 1 | 9 22 1 2 | 77 49 | (-) 13376 | 0.003974 |
|
||
| 2 1 5 1 | 12 22 1 2 | 80 49 | (-) 13379 | 0.003966 |
|
||
| 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.005490 |
|
||
| 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.004973 |
|
||
| 7 4 1 1 | 2 1 2 1 | 18 1 | (-) 18629 | -0.004050 |
|
||
| 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004706 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | -0.004468 |
|
||
| 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | 0.004422 |
|
||
| 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | 0.007658 |
|
||
| 3 3 5 2 | 7 11 1 1 | 75 27 | (+) 20844 | -0.004343 |
|
||
| 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | 0.007230 |
|
||
| 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | 0.005104 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.010032 |
|
||
| 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | 0.004334 |
|
||
| 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | 0.004114 |
|
||
| 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.006472 |
|
||
| 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.004588 |
|
||
| 7 4 2 2 | 15 2 1 1 | 31 32 | (-) 24860 | -0.003717 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.005819 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003776 |
|
||
| 6 1 3 3 | 15 9 1 1 | 47 47 | (+) 25716 | -0.003609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199191
|
||
|
||
|
||
Printed all double excitations greater than 0.003593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7363 % / 1.6886 %
|
||
|
||
||T1||/||T2|| : 6.3434
|
||
|
||
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 | 33 | | -0.332726 |
|
||
| 5 2 | 2 1 | 34 | | 0.892976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.046204 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | 0.046543 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.052423 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.031737 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | 0.031340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.197560
|
||
|
||
|
||
Printed all double excitations greater than 0.031144
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2361760856 6.4266782074
|
||
2 0.4438600966 12.0780476240
|
||
3 0.6471830396 17.6107463451
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.058112694273007
|
||
@@ 7 2 -108.850428683307655
|
||
@@ 7 3 -108.647105740293284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6215 %
|
||
|
||
Double Excitation Contribution : 6.3785 %
|
||
|
||
||T1||/||T2|| : 3.8312
|
||
|
||
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 | 17 | | 0.955386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.073092 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.059536 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.106216 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.127539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.193516
|
||
|
||
Printed all double excitations greater than 0.050511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0915 %
|
||
|
||
Double Excitation Contribution : 2.9085 %
|
||
|
||
||T1||/||T2|| : 5.7777
|
||
|
||
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 | 41 | | 0.926544 |
|
||
| 5 3 | 2 1 | 42 | | 0.304207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.036808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.197070
|
||
|
||
Printed all double excitations greater than 0.034109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9678 %
|
||
|
||
Double Excitation Contribution : 7.0322 %
|
||
|
||
||T1||/||T2|| : 3.6360
|
||
|
||
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 | 41 | | -0.268235 |
|
||
| 5 3 | 2 1 | 42 | | 0.918995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 7 6 1 2 | 7 21 | 2307 | 0.056319 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.117129 |
|
||
| 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | 0.062759 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | 0.105206 |
|
||
| 1 1 5 3 | 3 2 1 1 | 91 40 | 4576 | 0.063871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.192840
|
||
|
||
Printed all double excitations greater than 0.053037
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2020708277 5.4986269294
|
||
2 0.4006220230 10.9014797911
|
||
3 0.6403831454 17.4257118121
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.092217952234137
|
||
@@ 7 2 -108.893666756895854
|
||
@@ 7 3 -108.653905634466298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5506 % / 1.2145 %
|
||
|
||
||T1||/||T2|| : 7.4603
|
||
|
||
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 | 17 | | 0.976221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.027854 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.040842 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051979 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198227
|
||
|
||
|
||
Printed all double excitations greater than 0.026571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1937 % / 0.6132 %
|
||
|
||
||T1||/||T2|| : 11.0873
|
||
|
||
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 | 41 | | 0.917952 |
|
||
| 5 3 | 2 1 | 42 | | 0.341193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.007187 |
|
||
| 5 3 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004030 |
|
||
| 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007633 |
|
||
| 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.004036 |
|
||
| 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007633 |
|
||
| 5 3 1 1 | 16 1 2 1 | 44 1 | (-) 44 | 0.004559 |
|
||
| 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | 0.005491 |
|
||
| 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | -0.004036 |
|
||
| 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | -0.005238 |
|
||
| 5 3 1 1 | 11 6 1 2 | 11 21 | (-) 2311 | -0.004850 |
|
||
| 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | -0.009536 |
|
||
| 5 3 1 1 | 14 6 1 2 | 14 21 | (-) 2314 | -0.006224 |
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.005212 |
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.011008 |
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004830 |
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.014526 |
|
||
| 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004112 |
|
||
| 1 3 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | 0.004877 |
|
||
| 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | -0.009693 |
|
||
| 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | -0.007081 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.006251 |
|
||
| 1 3 5 1 | 14 8 1 2 | 102 23 | (-) 2632 | -0.003852 |
|
||
| 1 3 5 1 | 18 8 1 2 | 106 23 | (-) 2636 | 0.003769 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.005819 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.010144 |
|
||
| 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | -0.007015 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | -0.014049 |
|
||
| 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | -0.010104 |
|
||
| 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | -0.004249 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.016400 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.003991 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | 0.004031 |
|
||
| 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | 0.004014 |
|
||
| 5 1 1 3 | 14 25 2 1 | 42 63 | (-) 7172 | 0.003700 |
|
||
| 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | 0.005206 |
|
||
| 6 1 2 3 | 7 3 1 1 | 63 41 | (-) 4663 | 0.004556 |
|
||
| 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | 0.004464 |
|
||
| 7 1 3 3 | 16 14 1 1 | 88 52 | (-) 5953 | -0.003669 |
|
||
| 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | 0.007325 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.003745 |
|
||
| 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | -0.008263 |
|
||
| 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | -0.014267 |
|
||
| 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | -0.012006 |
|
||
| 1 1 5 3 | 12 2 1 1 | 100 40 | (-) 4585 | -0.003882 |
|
||
| 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | 0.006148 |
|
||
| 1 1 5 3 | 25 13 1 1 | 113 51 | (+) 5863 | 0.003609 |
|
||
| 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | 0.004690 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.008173 |
|
||
| 1 1 5 3 | 5 17 1 1 | 93 55 | (-) 6303 | -0.003657 |
|
||
| 5 4 2 1 | 1 1 1 1 | 33 1 | (-) 9348 | -0.004050 |
|
||
| 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | -0.004468 |
|
||
| 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004706 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.011738 |
|
||
| 7 1 1 1 | 3 2 1 1 | 3 2 | (-) 13883 | 0.003790 |
|
||
| 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.004027 |
|
||
| 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.004973 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010429 |
|
||
| 5 1 3 1 | 12 23 1 1 | 52 23 | (-) 15675 | 0.004325 |
|
||
| 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | -0.004269 |
|
||
| 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.003982 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004706 |
|
||
| 7 2 1 2 | 14 1 2 1 | 30 55 | (+) 18309 | 0.004889 |
|
||
| 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | 0.008243 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | -0.005097 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.004649 |
|
||
| 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.004291 |
|
||
| 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | -0.004474 |
|
||
| 7 2 1 2 | 15 2 2 1 | 31 56 | (-) 18393 | 0.004219 |
|
||
| 7 2 1 2 | 1 3 1 1 | 1 57 | (+) 18446 | 0.004343 |
|
||
| 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | -0.005252 |
|
||
| 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | 0.006367 |
|
||
| 7 2 1 2 | 16 3 1 1 | 16 57 | (-) 18461 | -0.003993 |
|
||
| 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | -0.006177 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005278 |
|
||
| 7 2 1 2 | 5 4 1 1 | 5 58 | (+) 18533 | 0.003648 |
|
||
| 7 2 1 2 | 5 4 1 1 | 5 58 | (-) 18533 | -0.003659 |
|
||
| 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | -0.004422 |
|
||
| 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | 0.005087 |
|
||
| 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.004973 |
|
||
| 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.003962 |
|
||
| 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | 0.004026 |
|
||
| 7 2 1 2 | 16 8 2 1 | 32 62 | (-) 18892 | -0.003649 |
|
||
| 8 2 2 2 | 1 1 1 1 | 33 55 | (+) 18312 | 0.007132 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | -0.005530 |
|
||
| 5 2 3 2 | 15 2 1 1 | 55 56 | (+) 18417 | 0.003927 |
|
||
| 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | -0.005281 |
|
||
| 5 2 3 2 | 16 2 1 1 | 56 56 | (+) 18418 | 0.004038 |
|
||
| 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | -0.008109 |
|
||
| 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | 0.007485 |
|
||
| 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | 0.005199 |
|
||
| 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | 0.005150 |
|
||
| 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | 0.006948 |
|
||
| 5 2 3 2 | 3 4 1 1 | 43 58 | (-) 18571 | 0.003999 |
|
||
| 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007319 |
|
||
| 5 2 3 2 | 20 6 1 1 | 60 60 | (-) 18754 | 0.003974 |
|
||
| 5 2 3 2 | 23 6 1 1 | 63 60 | (-) 18757 | 0.003966 |
|
||
| 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.005490 |
|
||
| 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | -0.007658 |
|
||
| 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | 0.009147 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003776 |
|
||
| 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | 0.004379 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.010032 |
|
||
| 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | 0.004334 |
|
||
| 7 1 2 2 | 1 19 1 1 | 17 49 | (+) 25798 | 0.003769 |
|
||
| 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | -0.004685 |
|
||
| 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | 0.004114 |
|
||
| 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | 0.007230 |
|
||
| 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | 0.005104 |
|
||
| 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.003644 |
|
||
| 6 1 3 2 | 7 25 1 1 | 39 55 | (-) 26156 | -0.003717 |
|
||
| 4 1 5 2 | 1 17 1 1 | 49 47 | (+) 25718 | 0.003609 |
|
||
| 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.004588 |
|
||
| 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | 0.006500 |
|
||
| 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | 0.013995 |
|
||
| 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | 0.009768 |
|
||
| 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.006472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199191
|
||
|
||
|
||
Printed all double excitations greater than 0.003593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7363 % / 1.6886 %
|
||
|
||
||T1||/||T2|| : 6.3434
|
||
|
||
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 | 41 | | -0.332726 |
|
||
| 5 3 | 2 1 | 42 | | 0.892976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.046204 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.052423 |
|
||
| 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | 0.031340 |
|
||
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | -0.046543 |
|
||
| 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.031737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.197560
|
||
|
||
|
||
Printed all double excitations greater than 0.031144
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2427066583 6.6043841289
|
||
2 0.2721284587 7.4049920442
|
||
3 0.7505365706 20.4231389853
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.051582121621109
|
||
@@ 8 2 -109.022160321204851
|
||
@@ 8 3 -108.543752209338422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3190 %
|
||
|
||
Double Excitation Contribution : 2.6810 %
|
||
|
||
||T1||/||T2|| : 6.0249
|
||
|
||
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 | 33 | | 0.691056 |
|
||
| 7 2 | 1 1 | 17 | | -0.691051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.033287 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.033288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.197301
|
||
|
||
Printed all double excitations greater than 0.032748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7858 %
|
||
|
||
Double Excitation Contribution : 3.2142 %
|
||
|
||
||T1||/||T2|| : 5.4875
|
||
|
||
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 | 33 | | 0.690529 |
|
||
| 7 2 | 1 1 | 17 | | 0.690531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.045627 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.045627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196760
|
||
|
||
Printed all double excitations greater than 0.035856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0929 %
|
||
|
||
Double Excitation Contribution : 6.9071 %
|
||
|
||
||T1||/||T2|| : 3.6712
|
||
|
||
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 | 34 | | 0.674166 |
|
||
| 7 2 | 2 1 | 18 | | 0.674162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.075128 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.086874 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.075120 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.086882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.192969
|
||
|
||
Printed all double excitations greater than 0.052563
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2012678795 5.4767775971
|
||
2 0.2399055388 6.5281617914
|
||
3 0.7475752906 20.3425584576
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.093020900445126
|
||
@@ 8 2 -109.054383241068578
|
||
@@ 8 3 -108.546713489336199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1897 % / 0.5717 %
|
||
|
||
||T1||/||T2|| : 11.4164
|
||
|
||
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 | 33 | | 0.695466 |
|
||
| 7 2 | 1 1 | 17 | | 0.695450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003917 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003917 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.006916 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.006863 |
|
||
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.004840 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.006915 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.006863 |
|
||
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.004840 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.007438 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005700 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005726 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.007438 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005700 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005726 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.014026 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.009860 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.008705 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005577 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004307 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.016678 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.011326 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.010019 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003931 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.004317 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.014028 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.009860 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.008706 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005577 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004307 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.004317 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.012950 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.016676 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.008397 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.011326 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.008038 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.010018 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003930 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.005549 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008920 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005926 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004578 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.003645 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009247 |
|
||
| 5 4 2 2 | 3 2 1 1 | 35 32 | (+) 8818 | 0.006223 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.007894 |
|
||
| 5 4 2 2 | 5 2 1 1 | 37 32 | (+) 8820 | -0.004738 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003622 |
|
||
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | 0.006264 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.006158 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.005087 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004964 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008911 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005925 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.005548 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004578 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.003645 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008920 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005926 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008911 |
|
||
| 7 1 1 2 | 3 10 2 1 | 19 40 | (+) 16189 | 0.006221 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.007894 |
|
||
| 7 1 1 2 | 5 10 2 1 | 21 40 | (+) 16191 | -0.004738 |
|
||
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | 0.006264 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.006158 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.005087 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003622 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004965 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005925 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009248 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004990 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004269 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005282 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.004111 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004385 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.003748 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003745 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004990 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004270 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.008038 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.004111 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003745 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004385 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.012951 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.008397 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005282 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.003748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.003490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2272 % / 0.7665 %
|
||
|
||
||T1||/||T2|| : 9.9816
|
||
|
||
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 | 33 | | -0.696865 |
|
||
| 7 2 | 1 1 | 17 | | 0.696869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.022649 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.022649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199004
|
||
|
||
|
||
Printed all double excitations greater than 0.019937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4428 % / 1.5036 %
|
||
|
||
||T1||/||T2|| : 7.0977
|
||
|
||
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 | 34 | | 0.688709 |
|
||
| 7 2 | 2 1 | 18 | | 0.688764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.033231 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.039047 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.033223 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.039056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
|
||
Printed all double excitations greater than 0.027903
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2942887799055001
|
||
Iter. 1: Coupled cluster CCSD energy : -109.0102997187250224
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1245799258145723
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1303253061968093
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1376791093176166
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1404401224648524
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1412406396661936
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1414810567157474
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1415723271744866
|
||
Iter. 9: Coupled cluster CCSD energy : -109.1415769888549931
|
||
Iter. 10: Coupled cluster CCSD energy : -109.1415737112095456
|
||
Iter. 11: Coupled cluster CCSD energy : -109.1415769334611525
|
||
Iter. 12: Coupled cluster CCSD energy : -109.1415752522801910
|
||
Iter. 13: Coupled cluster CCSD energy : -109.1415757577534293
|
||
Iter. 14: Coupled cluster CCSD energy : -109.1415757458746754
|
||
Iter. 15: Coupled cluster CCSD energy : -109.1415758339853710
|
||
Iter. 16: Coupled cluster CCSD energy : -109.1415758948576382
|
||
Iter. 17: Coupled cluster CCSD energy : -109.1415759158739149
|
||
Iter. 18: Coupled cluster CCSD energy : -109.1415759040668263
|
||
Iter. 19: Coupled cluster CCSD energy : -109.1415759115475907
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.141575911548
|
||
Final 2-norm of the CC vector function: 2.10812785D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6393106390
|
||
|
||
Total RSTAR energy: -109.2942887799
|
||
|
||
Total CCSD energy: -109.1415759115
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
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 0.2880912938 7.8393628832
|
||
2 0.4199228633 11.4266823726
|
||
3 0.4273266174 11.6281487703
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.853484617746474
|
||
@@ 1 2 -108.721653048219807
|
||
@@ 1 3 -108.714249294107972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2696 %
|
||
|
||
Double Excitation Contribution : 98.7304 %
|
||
|
||
||T1||/||T2|| : 0.1134
|
||
|
||
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 | 55 | | -0.066824 |
|
||
| 2 2 | 2 1 | 56 | | -0.026742 |
|
||
| 3 3 | 1 1 | 70 | | -0.066824 |
|
||
| 3 3 | 2 1 | 71 | | -0.026742 |
|
||
| 5 5 | 1 1 | 85 | | -0.028513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.390975 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.390975 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.745269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9340
|
||
|
||
Printed all single excitations greater than 0.022535
|
||
|
||
Printed all double excitations greater than 0.198726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.5604 %
|
||
|
||
Double Excitation Contribution : 88.4396 %
|
||
|
||
||T1||/||T2|| : 0.3615
|
||
|
||
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 | 55 | | 0.221178 |
|
||
| 2 2 | 2 1 | 56 | | 0.072316 |
|
||
| 3 3 | 1 1 | 70 | | -0.221178 |
|
||
| 3 3 | 2 1 | 71 | | -0.072316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.586655 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.586655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8925
|
||
|
||
Printed all single excitations greater than 0.068001
|
||
|
||
Printed all double excitations greater than 0.188085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0503 %
|
||
|
||
Double Excitation Contribution : 99.9497 %
|
||
|
||
||T1||/||T2|| : 0.0224
|
||
|
||
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 | 55 | | 0.010240 |
|
||
| 2 2 | 2 1 | 56 | | 0.004858 |
|
||
| 2 2 | 5 1 | 59 | | -0.009331 |
|
||
| 3 3 | 1 1 | 70 | | -0.010240 |
|
||
| 3 3 | 2 1 | 71 | | -0.004858 |
|
||
| 3 3 | 5 1 | 74 | | 0.009331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.675072 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.675072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.004484
|
||
|
||
Printed all double excitations greater than 0.199950
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
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
|
||
1 5.24264744D-01 1.73512423D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
2 5.24264744D-01-1.73512423D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.52426474
|
||
2 0.52426474
|
||
3 0.57466415
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
1 0.00173512
|
||
2 -0.00173512
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4761938772 12.9578945503
|
||
2 0.5163409054 14.0503507590
|
||
3 0.5248728396 14.2825165008
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.665382034368932
|
||
@@ 1 2 -108.625235006190550
|
||
@@ 1 3 -108.616703071908205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.2961 %
|
||
|
||
Double Excitation Contribution (+/-): 68.1689 % / 17.5350 %
|
||
|
||
||T1||/||T2|| : 0.4084
|
||
|
||
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 | 55 | | -0.188565 |
|
||
| 3 3 | 1 1 | 70 | | -0.188565 |
|
||
| 5 5 | 1 1 | 85 | | 0.218570 |
|
||
| 5 5 | 2 1 | 86 | | 0.088333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.195214 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.246250 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.195214 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.246250 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.756673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
|
||
Printed all single excitations greater than 0.075620
|
||
|
||
|
||
Printed all double excitations greater than 0.185153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.0972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9841 % / 66.9187 %
|
||
|
||
||T1||/||T2|| : 0.6875
|
||
|
||
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 | 28 | | 0.253815 |
|
||
| 5 5 | 1 1 | 85 | | 0.465214 |
|
||
| 5 5 | 2 1 | 86 | | 0.153650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.517474 |
|
||
| 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.217884 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.517474 |
|
||
| 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.217884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.113309
|
||
|
||
|
||
Printed all double excitations greater than 0.164806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4107 % / 1.4436 %
|
||
|
||
||T1||/||T2|| : 7.2753
|
||
|
||
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 | 28 | | 0.946096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.032688 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.035188 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.035188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
|
||
Printed all single excitations greater than 0.198137
|
||
|
||
|
||
Printed all double excitations greater than 0.027234
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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 0.3750296021 10.2050745937
|
||
2 0.4771838271 12.9848324577
|
||
3 0.5035155422 13.7013548735
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.766546309415318
|
||
@@ 2 2 -108.664392084457802
|
||
@@ 2 3 -108.638060369385258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.5690 %
|
||
|
||
Double Excitation Contribution : 71.4310 %
|
||
|
||
||T1||/||T2|| : 0.6324
|
||
|
||
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 | 66 | | 0.513332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.184198 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.633102 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.468697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.106900
|
||
|
||
Printed all double excitations greater than 0.169034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.2571 %
|
||
|
||
Double Excitation Contribution : 76.7429 %
|
||
|
||
||T1||/||T2|| : 0.5505
|
||
|
||
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 | 31 | | 0.120874 |
|
||
| 6 5 | 1 1 | 66 | | 0.456288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.688376 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.412893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9312
|
||
|
||
Printed all single excitations greater than 0.096451
|
||
|
||
Printed all double excitations greater than 0.175206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.1243 %
|
||
|
||
Double Excitation Contribution : 52.8757 %
|
||
|
||
||T1||/||T2|| : 0.9440
|
||
|
||
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 | 66 | | 0.672130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.246737 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.188094 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.368850 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.375533 |
|
||
| 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.147207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9202
|
||
|
||
Printed all single excitations greater than 0.137294
|
||
|
||
Printed all double excitations greater than 0.145431
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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
|
||
1 3.74814770D-01 2.85430910D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
2 3.74814770D-01-2.85430910D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.37481477
|
||
2 0.37481477
|
||
3 0.46498393
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
1 0.00285431
|
||
2 -0.00285431
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3564581916 9.6997208076
|
||
2 0.3692252137 10.0471291509
|
||
3 0.4260331872 11.5929527443
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.785117719903056
|
||
@@ 2 2 -108.772350697813692
|
||
@@ 2 3 -108.715542724302608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1640 %
|
||
|
||
Double Excitation Contribution (+/-): 7.0408 % / 87.7952 %
|
||
|
||
||T1||/||T2|| : 0.2333
|
||
|
||
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 | 16 | | -0.145552 |
|
||
| 2 1 | 2 2 | 17 | | -0.056413 |
|
||
| 6 5 | 1 1 | 66 | | -0.149461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.253431 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.593687 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.668017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.045449
|
||
|
||
|
||
Printed all double excitations greater than 0.194768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5012 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7795 % / 10.7193 %
|
||
|
||
||T1||/||T2|| : 2.5314
|
||
|
||
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 | 66 | | 0.912344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.158842 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.210636 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.208151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.186012
|
||
|
||
|
||
Printed all double excitations greater than 0.073481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.4466 %
|
||
|
||
Double Excitation Contribution (+/-): 25.2470 % / 26.3064 %
|
||
|
||
||T1||/||T2|| : 0.9694
|
||
|
||
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 | 66 | | 0.678458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.489220 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.382470 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.280189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.139207
|
||
|
||
|
||
Printed all double excitations greater than 0.143601
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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 0.3750296021 10.2050745937
|
||
2 0.4771838271 12.9848324577
|
||
3 0.5035155422 13.7013548735
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.766546309415332
|
||
@@ 3 2 -108.664392084457802
|
||
@@ 3 3 -108.638060369385258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.5690 %
|
||
|
||
Double Excitation Contribution : 71.4310 %
|
||
|
||
||T1||/||T2|| : 0.6324
|
||
|
||
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 | 66 | | 0.513332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.633102 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.184198 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.468697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.106900
|
||
|
||
Printed all double excitations greater than 0.169034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.2571 %
|
||
|
||
Double Excitation Contribution : 76.7429 %
|
||
|
||
||T1||/||T2|| : 0.5505
|
||
|
||
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 | 39 | | 0.120874 |
|
||
| 7 5 | 1 1 | 66 | | 0.456288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.412893 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.688376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9312
|
||
|
||
Printed all single excitations greater than 0.096451
|
||
|
||
Printed all double excitations greater than 0.175206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.1243 %
|
||
|
||
Double Excitation Contribution : 52.8757 %
|
||
|
||
||T1||/||T2|| : 0.9440
|
||
|
||
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 | 66 | | 0.672130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.368850 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.188094 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.246737 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.147207 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.375533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9202
|
||
|
||
Printed all single excitations greater than 0.137294
|
||
|
||
Printed all double excitations greater than 0.145431
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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
|
||
1 3.74814770D-01 2.85430910D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
2 3.74814770D-01-2.85430910D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.37481477
|
||
2 0.37481477
|
||
3 0.46498393
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
1 0.00285431
|
||
2 -0.00285431
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3564581916 9.6997208076
|
||
2 0.3692252137 10.0471291509
|
||
3 0.4260331872 11.5929527443
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.785117719903056
|
||
@@ 3 2 -108.772350697813692
|
||
@@ 3 3 -108.715542724302622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1640 %
|
||
|
||
Double Excitation Contribution (+/-): 7.0408 % / 87.7952 %
|
||
|
||
||T1||/||T2|| : 0.2333
|
||
|
||
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 | 16 | | -0.145552 |
|
||
| 3 1 | 2 2 | 17 | | -0.056413 |
|
||
| 7 5 | 1 1 | 66 | | -0.149461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.593687 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.253431 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.668017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.045449
|
||
|
||
|
||
Printed all double excitations greater than 0.194768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5012 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7795 % / 10.7193 %
|
||
|
||
||T1||/||T2|| : 2.5314
|
||
|
||
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 | 66 | | 0.912344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.208151 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.210636 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.158842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.186012
|
||
|
||
|
||
Printed all double excitations greater than 0.073481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.4466 %
|
||
|
||
Double Excitation Contribution (+/-): 25.2470 % / 26.3064 %
|
||
|
||
||T1||/||T2|| : 0.9694
|
||
|
||
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 | 66 | | 0.678458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.382470 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.489220 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.280189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.139207
|
||
|
||
|
||
Printed all double excitations greater than 0.143601
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
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 0.3491433543 9.5006739589
|
||
2 0.4199226795 11.4266773700
|
||
3 0.4273264071 11.6281430471
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.792432557221218
|
||
@@ 4 2 -108.721653232061399
|
||
@@ 4 3 -108.714249504431223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0300 %
|
||
|
||
Double Excitation Contribution : 99.9700 %
|
||
|
||
||T1||/||T2|| : 0.0173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | -0.011704 |
|
||
| 2 3 | 11 1 | 42 | | 0.003556 |
|
||
| 3 2 | 5 1 | 21 | | 0.011705 |
|
||
| 3 2 | 11 1 | 27 | | -0.003556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.490149 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.490151 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.490149 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.490151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.003467
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6448 %
|
||
|
||
Double Excitation Contribution : 93.3552 %
|
||
|
||
||T1||/||T2|| : 0.2668
|
||
|
||
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 | 32 | | -0.167685 |
|
||
| 2 3 | 2 1 | 33 | | -0.054826 |
|
||
| 3 2 | 1 1 | 17 | | -0.167685 |
|
||
| 3 2 | 2 1 | 18 | | -0.054826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.517941 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.371600 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.371601 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.517940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9354
|
||
|
||
Printed all single excitations greater than 0.051555
|
||
|
||
Printed all double excitations greater than 0.193241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0259 %
|
||
|
||
Double Excitation Contribution : 99.9741 %
|
||
|
||
||T1||/||T2|| : 0.0161
|
||
|
||
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 | 32 | | 0.007351 |
|
||
| 2 3 | 2 1 | 33 | | 0.003485 |
|
||
| 2 3 | 5 1 | 36 | | 0.006699 |
|
||
| 3 2 | 1 1 | 17 | | 0.007351 |
|
||
| 3 2 | 2 1 | 18 | | 0.003485 |
|
||
| 3 2 | 5 1 | 21 | | 0.006699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.411779 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.557545 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.557546 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.411779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.003219
|
||
|
||
Printed all double excitations greater than 0.199974
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
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 0.2870486584 7.8109913308
|
||
2 0.3467558417 9.4357064364
|
||
3 0.4430633088 12.0563659259
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.854527253141910
|
||
@@ 4 2 -108.794820069815614
|
||
@@ 4 3 -108.698512602719376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2963 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0742 % / 99.6295 %
|
||
|
||
||T1||/||T2|| : 0.0545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.033292 |
|
||
| 2 3 | 5 1 | 36 | | 0.011406 |
|
||
| 3 2 | 1 1 | 17 | | -0.033292 |
|
||
| 3 2 | 5 1 | 21 | | 0.011406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.488539 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.482811 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.482811 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.488539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.010886
|
||
|
||
|
||
Printed all double excitations greater than 0.199704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1713 % / 98.6427 %
|
||
|
||
||T1||/||T2|| : 0.1096
|
||
|
||
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 | 32 | | 0.071510 |
|
||
| 3 2 | 1 1 | 17 | | -0.071510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.495086 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.473721 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.473721 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.495086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.021781
|
||
|
||
|
||
Printed all double excitations greater than 0.198810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.8145 %
|
||
|
||
Double Excitation Contribution (+/-): 7.5625 % / 76.6229 %
|
||
|
||
||T1||/||T2|| : 0.4334
|
||
|
||
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 | 32 | | 0.259309 |
|
||
| 2 3 | 2 1 | 33 | | 0.085531 |
|
||
| 3 2 | 1 1 | 17 | | -0.259309 |
|
||
| 3 2 | 2 1 | 18 | | -0.085531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.251582 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.382158 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.405226 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.405226 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.382158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9126
|
||
|
||
|
||
Printed all single excitations greater than 0.079535
|
||
|
||
|
||
Printed all double excitations greater than 0.183505
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
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 0.1890347527 5.1438972836
|
||
2 0.3049998080 8.2994669584
|
||
3 0.5398447003 14.6899215542
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.952541158889531
|
||
@@ 5 2 -108.836576103585941
|
||
@@ 5 3 -108.601731211223722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0019 %
|
||
|
||
Double Excitation Contribution : 4.9981 %
|
||
|
||
||T1||/||T2|| : 4.3598
|
||
|
||
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 | 57 | | -0.682664 |
|
||
| 7 3 | 1 1 | 73 | | 0.682664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.071096 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.050536 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.071096 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.050536 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.059263 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.059263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.194938
|
||
|
||
Printed all double excitations greater than 0.044713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3172 %
|
||
|
||
Double Excitation Contribution : 4.6828 %
|
||
|
||
||T1||/||T2|| : 4.5116
|
||
|
||
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 | 29 | | 0.610434 |
|
||
| 5 1 | 2 2 | 30 | | 0.300013 |
|
||
| 6 2 | 1 1 | 57 | | -0.487322 |
|
||
| 7 3 | 1 1 | 73 | | -0.487322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.044005 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.043521 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.043521 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.046907 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.046907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.195261
|
||
|
||
Printed all double excitations greater than 0.043280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8558 %
|
||
|
||
Double Excitation Contribution : 6.1442 %
|
||
|
||
||T1||/||T2|| : 3.9084
|
||
|
||
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 | 29 | | 0.734363 |
|
||
| 5 1 | 2 2 | 30 | | -0.339738 |
|
||
| 6 2 | 1 1 | 57 | | 0.306904 |
|
||
| 7 3 | 1 1 | 73 | | 0.306904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.051932 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.051990 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.061952 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.069935 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.069935 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.058907 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.058907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9322
|
||
|
||
Printed all single excitations greater than 0.193758
|
||
|
||
Printed all double excitations greater than 0.049575
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
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 0.0455365410 1.2391123140
|
||
2 0.1128692168 3.0713276230
|
||
3 0.3174745079 8.6389208102
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.096039370501984
|
||
@@ 5 2 -109.028706694779430
|
||
@@ 5 3 -108.824101403688829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1705 % / 0.4195 %
|
||
|
||
||T1||/||T2|| : 12.9803
|
||
|
||
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 | 57 | | 0.690598 |
|
||
| 7 3 | 1 1 | 73 | | 0.690598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004353 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003649 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004353 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003649 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005124 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005664 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003424 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005917 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004911 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004668 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005124 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005664 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003424 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005917 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004911 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004668 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.006810 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003231 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004708 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003555 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004513 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003126 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003126 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.008107 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.004708 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008391 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005754 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006673 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004726 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003512 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003401 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.006810 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003231 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003555 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004513 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003184 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003184 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006924 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003599 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004082 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003508 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004082 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003779 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010409 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005213 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003971 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006496 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010409 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006496 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003369 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003724 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003112 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003649 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003088 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012410 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003373 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.003939 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005942 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003295 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004558 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004800 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004046 |
|
||
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003102 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010602 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003128 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006437 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003362 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010602 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006437 |
|
||
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.003102 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006675 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003610 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003494 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003769 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003239 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006924 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003599 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010409 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003649 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003088 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004082 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003508 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003779 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006496 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010409 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005213 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003971 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006496 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003724 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003369 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003112 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004082 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010602 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006437 |
|
||
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.003102 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.003939 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005942 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003295 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004558 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004800 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004046 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006675 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003362 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | -0.003610 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003494 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010602 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003128 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006437 |
|
||
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003102 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012410 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003373 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003769 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003239 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.008107 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008391 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005754 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006673 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004726 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003512 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199409
|
||
|
||
|
||
Printed all double excitations greater than 0.003072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0915 % / 0.6215 %
|
||
|
||
||T1||/||T2|| : 11.8004
|
||
|
||
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 | 57 | | 0.695238 |
|
||
| 7 3 | 1 1 | 73 | | -0.695238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.018298 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.018298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199286
|
||
|
||
|
||
Printed all double excitations greater than 0.016888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1874 % / 0.9286 %
|
||
|
||
||T1||/||T2|| : 9.4129
|
||
|
||
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 | 29 | | 0.891278 |
|
||
| 5 1 | 2 2 | 30 | | 0.403376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.030583 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.030583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198881
|
||
|
||
|
||
Printed all double excitations greater than 0.021129
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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 0.1909678692 5.1965000596
|
||
2 0.3652061197 9.9377640398
|
||
3 0.5921756038 16.1139178741
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.950608042381830
|
||
@@ 6 2 -108.776369791816961
|
||
@@ 6 3 -108.549400307771833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5566 %
|
||
|
||
Double Excitation Contribution : 5.4434 %
|
||
|
||
||T1||/||T2|| : 4.1679
|
||
|
||
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 | 17 | | 0.961695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.057004 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.116191 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.067263 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.046997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.194480
|
||
|
||
Printed all double excitations greater than 0.046662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9139 %
|
||
|
||
Double Excitation Contribution : 4.0861 %
|
||
|
||
||T1||/||T2|| : 4.8449
|
||
|
||
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 | 33 | | 0.904999 |
|
||
| 5 2 | 2 1 | 34 | | 0.343389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.054225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.195871
|
||
|
||
Printed all double excitations greater than 0.040428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.8226 %
|
||
|
||
Double Excitation Contribution : 38.1774 %
|
||
|
||
||T1||/||T2|| : 1.2725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 34 | | 0.454841 |
|
||
| 6 1 | 1 1 | 1 | | -0.608928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.427189 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.153940 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.131228 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.277997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9372
|
||
|
||
Printed all single excitations greater than 0.157255
|
||
|
||
Printed all double excitations greater than 0.123576
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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 0.1476924528 4.0189160784
|
||
2 0.3185726600 8.6688030509
|
||
3 0.5995454634 16.3144619562
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.993883458733848
|
||
@@ 6 2 -108.823003251515701
|
||
@@ 6 3 -108.542030448136956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1716 % / 1.0393 %
|
||
|
||
||T1||/||T2|| : 9.0323
|
||
|
||
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 | 17 | | 0.978924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.027807 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.040048 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.025361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.022008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1249 % / 0.8169 %
|
||
|
||
||T1||/||T2|| : 10.2559
|
||
|
||
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 | 33 | | 0.903813 |
|
||
| 5 2 | 2 1 | 34 | | 0.374987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.021811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.199056
|
||
|
||
|
||
Printed all double excitations greater than 0.019409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3732 % / 5.9599 %
|
||
|
||
||T1||/||T2|| : 3.8458
|
||
|
||
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 | 33 | | -0.344725 |
|
||
| 5 2 | 2 1 | 34 | | 0.751483 |
|
||
| 6 1 | 1 1 | 1 | | -0.480609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.082825 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.068745 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.053077 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.154864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.193563
|
||
|
||
|
||
Printed all double excitations greater than 0.050331
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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 0.1909678692 5.1965000596
|
||
2 0.3652061197 9.9377640398
|
||
3 0.5921756038 16.1139178741
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.950608042381830
|
||
@@ 7 2 -108.776369791816961
|
||
@@ 7 3 -108.549400307771833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5566 %
|
||
|
||
Double Excitation Contribution : 5.4434 %
|
||
|
||
||T1||/||T2|| : 4.1679
|
||
|
||
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 | 17 | | 0.961695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.057004 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.067263 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.116191 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.046997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.194480
|
||
|
||
Printed all double excitations greater than 0.046662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9139 %
|
||
|
||
Double Excitation Contribution : 4.0861 %
|
||
|
||
||T1||/||T2|| : 4.8449
|
||
|
||
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 | 41 | | 0.904999 |
|
||
| 5 3 | 2 1 | 42 | | 0.343389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.054225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.195871
|
||
|
||
Printed all double excitations greater than 0.040428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.8226 %
|
||
|
||
Double Excitation Contribution : 38.1774 %
|
||
|
||
||T1||/||T2|| : 1.2725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 42 | | 0.454841 |
|
||
| 7 1 | 1 1 | 1 | | -0.608928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.153940 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.131228 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.427189 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.277997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9372
|
||
|
||
Printed all single excitations greater than 0.157255
|
||
|
||
Printed all double excitations greater than 0.123576
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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 0.1476924528 4.0189160784
|
||
2 0.3185726600 8.6688030509
|
||
3 0.5995454634 16.3144619562
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.993883458733862
|
||
@@ 7 2 -108.823003251515686
|
||
@@ 7 3 -108.542030448136956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1716 % / 1.0393 %
|
||
|
||
||T1||/||T2|| : 9.0323
|
||
|
||
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 | 17 | | 0.978924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.040048 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.027807 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.025361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.022008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1249 % / 0.8169 %
|
||
|
||
||T1||/||T2|| : 10.2559
|
||
|
||
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 | 41 | | 0.903813 |
|
||
| 5 3 | 2 1 | 42 | | 0.374987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.021811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.199056
|
||
|
||
|
||
Printed all double excitations greater than 0.019409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3732 % / 5.9599 %
|
||
|
||
||T1||/||T2|| : 3.8458
|
||
|
||
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 | 41 | | -0.344725 |
|
||
| 5 3 | 2 1 | 42 | | 0.751483 |
|
||
| 7 1 | 1 1 | 1 | | -0.480609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.068745 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.053077 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.082825 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.154864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.193563
|
||
|
||
|
||
Printed all double excitations greater than 0.050331
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
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 0.1662276664 4.5232848971
|
||
2 0.1890350510 5.1439054007
|
||
3 0.6969865401 18.9659685305
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.975348245133347
|
||
@@ 8 2 -108.952540860590872
|
||
@@ 8 3 -108.444589371497486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5572 %
|
||
|
||
Double Excitation Contribution : 3.4428 %
|
||
|
||
||T1||/||T2|| : 5.2959
|
||
|
||
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 | 33 | | 0.687481 |
|
||
| 7 2 | 1 1 | 17 | | -0.687481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.008057 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.008057 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.009596 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.010693 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.009596 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.010693 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.011756 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.009102 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.009310 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.011756 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.009102 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.009310 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010858 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.037012 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.019386 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.018297 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010708 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010656 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007573 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.029382 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.023795 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.018077 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010708 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011768 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007467 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.012795 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007850 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.037012 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.019386 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.018297 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010708 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011768 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007467 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010656 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007573 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.012795 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007850 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010858 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.029382 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.023795 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.018077 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010708 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013089 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021051 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007512 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012950 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021051 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012950 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007512 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008737 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008737 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021611 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021611 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013006 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.013006 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013089 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007512 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007512 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021051 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012950 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021051 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012950 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021611 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008737 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008737 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021611 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.013006 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013006 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010858 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.013588 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010708 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.027730 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.017353 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.013808 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008251 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015630 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008529 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010708 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011768 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008307 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.007467 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.020101 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.021762 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013492 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010858 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.013808 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010708 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.020101 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.021762 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.013588 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008529 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013492 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008251 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010708 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011768 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.007467 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.027730 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.017353 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015630 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196527
|
||
|
||
Printed all double excitations greater than 0.007422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0019 %
|
||
|
||
Double Excitation Contribution : 4.9981 %
|
||
|
||
||T1||/||T2|| : 4.3598
|
||
|
||
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 | 33 | | 0.682664 |
|
||
| 7 2 | 1 1 | 17 | | 0.682664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.059263 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.059263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.194938
|
||
|
||
Printed all double excitations greater than 0.044713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.3422 %
|
||
|
||
Double Excitation Contribution : 14.6578 %
|
||
|
||
||T1||/||T2|| : 2.4129
|
||
|
||
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 | 34 | | 0.643163 |
|
||
| 7 2 | 2 1 | 18 | | 0.643161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.116512 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.105599 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.116512 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.105599 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.139220 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.089587 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.089587 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.139220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.184762
|
||
|
||
Printed all double excitations greater than 0.076571
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
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 0.1128688037 3.0713163840
|
||
2 0.1517843175 4.1302613816
|
||
3 0.6985749935 19.0091925486
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.028707107805104
|
||
@@ 8 2 -108.989791594007954
|
||
@@ 8 3 -108.443000918012061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0915 % / 0.6216 %
|
||
|
||
||T1||/||T2|| : 11.8003
|
||
|
||
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 | 33 | | 0.695237 |
|
||
| 7 2 | 1 1 | 17 | | 0.695237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.004390 |
|
||
| 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003729 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.004390 |
|
||
| 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003729 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005588 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.005699 |
|
||
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003667 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005588 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.005699 |
|
||
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003667 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.006547 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004875 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005004 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.006547 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004875 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005004 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.008928 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.007066 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005427 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005555 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003754 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.015064 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008848 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008086 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.008928 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.007066 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005427 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005555 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003754 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.015064 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.008848 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008086 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006577 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003656 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010656 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003926 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003486 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006549 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005298 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004050 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003631 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003487 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012825 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003403 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005823 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004215 |
|
||
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | 0.003506 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.004626 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003457 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003548 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004880 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003440 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010576 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006402 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003660 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006577 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003656 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003486 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003487 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005298 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004050 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010656 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006549 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003631 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003926 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010576 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005823 |
|
||
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | 0.003506 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.004626 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003457 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004215 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003440 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003548 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004880 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006402 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012825 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003403 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003660 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005168 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005303 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003543 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010485 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.006456 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005323 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006959 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003935 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005666 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005791 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003395 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003548 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004175 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | 0.003708 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006614 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.004111 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005168 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005303 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003543 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.005323 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005666 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006614 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003935 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.004111 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005791 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003395 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003548 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | -0.003708 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.010485 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.006456 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006959 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199286
|
||
|
||
|
||
Printed all double excitations greater than 0.003378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1076 % / 1.0365 %
|
||
|
||
||T1||/||T2|| : 9.2953
|
||
|
||
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 | 33 | | -0.695455 |
|
||
| 7 2 | 1 1 | 17 | | 0.695455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.029403 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.029403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198853
|
||
|
||
|
||
Printed all double excitations greater than 0.021393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5128 % / 3.4266 %
|
||
|
||
||T1||/||T2|| : 4.9381
|
||
|
||
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 | 34 | | 0.679677 |
|
||
| 7 2 | 2 1 | 18 | | 0.679687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.043650 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.067749 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.043650 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.067750 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.042975 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.042975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.196021
|
||
|
||
|
||
Printed all double excitations greater than 0.039696
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1415759115475907
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2148270325304935
|
||
Iter. 2: Coupled cluster CC3 energy : -109.1924918237387629
|
||
Iter. 3: Coupled cluster CC3 energy : -109.1948011766083795
|
||
Iter. 4: Coupled cluster CC3 energy : -109.1958179417041350
|
||
Iter. 5: Coupled cluster CC3 energy : -109.1964385620218962
|
||
Iter. 6: Coupled cluster CC3 energy : -109.1968251703779202
|
||
Iter. 7: Coupled cluster CC3 energy : -109.1969614341712003
|
||
Iter. 8: Coupled cluster CC3 energy : -109.1969807236661154
|
||
Iter. 9: Coupled cluster CC3 energy : -109.1969863456357928
|
||
Iter. 10: Coupled cluster CC3 energy : -109.1969841901649545
|
||
Iter. 11: Coupled cluster CC3 energy : -109.1969861386201472
|
||
Iter. 12: Coupled cluster CC3 energy : -109.1969866169435619
|
||
Iter. 13: Coupled cluster CC3 energy : -109.1969873070100618
|
||
Iter. 14: Coupled cluster CC3 energy : -109.1969875388626434
|
||
Iter. 15: Coupled cluster CC3 energy : -109.1969875999358521
|
||
Iter. 16: Coupled cluster CC3 energy : -109.1969876087657241
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.196987608766
|
||
Final 2-norm of the CC vector function: 6.12980823D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6393106390
|
||
|
||
Total RSTAR energy: -109.1415759115
|
||
|
||
Total CC3 energy: -109.1969876088
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
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= 0.427327
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2128158623 5.7910141951
|
||
2 0.3409025894 9.2764313373
|
||
3 0.3519189599 9.5762020273
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.984171746462295
|
||
@@ 1 2 -108.856085019404645
|
||
@@ 1 3 -108.845068648912672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8652 %
|
||
|
||
Double Excitation Contribution : 99.1348 %
|
||
|
||
||T1||/||T2|| : 0.0934
|
||
|
||
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 | 28 | | -0.020457 |
|
||
| 2 2 | 1 1 | 55 | | -0.055082 |
|
||
| 2 2 | 2 1 | 56 | | -0.022363 |
|
||
| 3 3 | 1 1 | 70 | | -0.055082 |
|
||
| 3 3 | 2 1 | 71 | | -0.022363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.389217 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.389217 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.740856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9270
|
||
|
||
Printed all single excitations greater than 0.018604
|
||
|
||
Printed all double excitations greater than 0.199133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9363 %
|
||
|
||
Double Excitation Contribution : 99.0637 %
|
||
|
||
||T1||/||T2|| : 0.0972
|
||
|
||
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 | 55 | | 0.058594 |
|
||
| 2 2 | 2 1 | 56 | | 0.024687 |
|
||
| 3 3 | 1 1 | 70 | | -0.058594 |
|
||
| 3 3 | 2 1 | 71 | | -0.024687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.356115 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.356115 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.529271 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.529271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9066
|
||
|
||
Printed all single excitations greater than 0.019352
|
||
|
||
Printed all double excitations greater than 0.199062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8468 %
|
||
|
||
Double Excitation Contribution : 96.1532 %
|
||
|
||
||T1||/||T2|| : 0.2000
|
||
|
||
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 | 55 | | 0.124607 |
|
||
| 2 2 | 2 1 | 56 | | 0.046523 |
|
||
| 3 3 | 1 1 | 70 | | -0.124607 |
|
||
| 3 3 | 2 1 | 71 | | -0.046523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.473317 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.473317 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.422558 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.422558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9168
|
||
|
||
Printed all single excitations greater than 0.039227
|
||
|
||
Printed all double excitations greater than 0.196115
|
||
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= 0.351919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215495 5.863913
|
||
2 0.344173 9.365420
|
||
3 0.354434 9.644630
|
||
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= 0.354434
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215391 5.861084
|
||
2 0.344069 9.362598
|
||
3 0.354355 9.642501
|
||
|
||
Converged root to diff. 0.000078 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.842632199571540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8821 %
|
||
|
||
Double Excitation Contribution : 99.1179 %
|
||
|
||
||T1||/||T2|| : 0.0943
|
||
|
||
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 | 28 | | -0.020172 |
|
||
| 2 2 | 1 1 | 55 | | -0.055688 |
|
||
| 2 2 | 2 1 | 56 | | -0.022579 |
|
||
| 3 3 | 1 1 | 70 | | -0.055688 |
|
||
| 3 3 | 2 1 | 71 | | -0.022579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.389364 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.389364 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.740630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9270
|
||
|
||
Printed all single excitations greater than 0.018785
|
||
|
||
Printed all double excitations greater than 0.199116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0131 %
|
||
|
||
Double Excitation Contribution : 98.9869 %
|
||
|
||
||T1||/||T2|| : 0.1012
|
||
|
||
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 | 55 | | 0.061359 |
|
||
| 2 2 | 2 1 | 56 | | 0.025353 |
|
||
| 3 3 | 1 1 | 70 | | -0.061359 |
|
||
| 3 3 | 2 1 | 71 | | -0.025353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.358498 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.358498 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.528639 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.528639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9082
|
||
|
||
Printed all single excitations greater than 0.020131
|
||
|
||
Printed all double excitations greater than 0.198984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9840 %
|
||
|
||
Double Excitation Contribution : 96.0160 %
|
||
|
||
||T1||/||T2|| : 0.2037
|
||
|
||
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 | 55 | | 0.127074 |
|
||
| 2 2 | 2 1 | 56 | | 0.046957 |
|
||
| 3 3 | 1 1 | 70 | | -0.127074 |
|
||
| 3 3 | 2 1 | 71 | | -0.046957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.471861 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.471861 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.424274 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.424274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9176
|
||
|
||
Printed all single excitations greater than 0.039920
|
||
|
||
Printed all double excitations greater than 0.195976
|
||
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= 0.344069
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215749 5.870836
|
||
2 0.344499 9.374300
|
||
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= 0.344499
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215735 5.870442
|
||
2 0.344482 9.373828
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.852505747489246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8840 %
|
||
|
||
Double Excitation Contribution : 99.1160 %
|
||
|
||
||T1||/||T2|| : 0.0944
|
||
|
||
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 | 28 | | -0.020146 |
|
||
| 2 2 | 1 1 | 55 | | -0.055751 |
|
||
| 2 2 | 2 1 | 56 | | -0.022613 |
|
||
| 3 3 | 1 1 | 70 | | -0.055751 |
|
||
| 3 3 | 2 1 | 71 | | -0.022613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.389389 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.389389 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.740602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9270
|
||
|
||
Printed all single excitations greater than 0.018804
|
||
|
||
Printed all double excitations greater than 0.199114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0227 %
|
||
|
||
Double Excitation Contribution : 98.9773 %
|
||
|
||
||T1||/||T2|| : 0.1016
|
||
|
||
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 | 55 | | 0.061698 |
|
||
| 2 2 | 2 1 | 56 | | 0.025424 |
|
||
| 3 3 | 1 1 | 70 | | -0.061698 |
|
||
| 3 3 | 2 1 | 71 | | -0.025424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.358676 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.358676 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.528616 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.528615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9083
|
||
|
||
Printed all single excitations greater than 0.020225
|
||
|
||
Printed all double excitations greater than 0.198975
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.215735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219934 5.984712
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219814 5.981448
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219818 5.981549
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.977169734009607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9103 %
|
||
|
||
Double Excitation Contribution : 99.0897 %
|
||
|
||
||T1||/||T2|| : 0.0958
|
||
|
||
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 | 28 | | -0.019708 |
|
||
| 2 2 | 1 1 | 55 | | -0.056671 |
|
||
| 2 2 | 2 1 | 56 | | -0.022936 |
|
||
| 3 3 | 1 1 | 70 | | -0.056671 |
|
||
| 3 3 | 2 1 | 71 | | -0.022936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.389669 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.389669 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.740228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9271
|
||
|
||
Printed all single excitations greater than 0.019082
|
||
|
||
Printed all double excitations greater than 0.199088
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
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= 0.524873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3795182881 10.3272179533
|
||
2 0.4209778610 11.4553903198
|
||
3 0.5000577837 13.6072644786
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.817469320624539
|
||
@@ 1 2 -108.776009747757115
|
||
@@ 1 3 -108.696929825095978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0034 %
|
||
|
||
Double Excitation Contribution (+/-): 74.5962 % / 22.4004 %
|
||
|
||
||T1||/||T2|| : 0.1760
|
||
|
||
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 | 85 | | 0.146859 |
|
||
| 5 5 | 2 1 | 86 | | 0.062928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.225549 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.278158 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.225549 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.278158 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.775385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
|
||
Printed all single excitations greater than 0.034661
|
||
|
||
|
||
Printed all double excitations greater than 0.196974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8969 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5243 % / 89.5789 %
|
||
|
||
||T1||/||T2|| : 0.3125
|
||
|
||
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 | 28 | | 0.073656 |
|
||
| 5 5 | 1 1 | 85 | | 0.260796 |
|
||
| 5 5 | 2 1 | 86 | | 0.090458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.601358 |
|
||
| 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.252437 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.601358 |
|
||
| 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.252437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.059655
|
||
|
||
|
||
Printed all double excitations greater than 0.190896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4852 % / 1.8523 %
|
||
|
||
||T1||/||T2|| : 6.4638
|
||
|
||
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 | 28 | | 0.958716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | 0.030838 |
|
||
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | 0.030838 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.036778 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.036778 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.034127 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.034127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.197649
|
||
|
||
|
||
Printed all double excitations greater than 0.030578
|
||
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= 0.500058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380816 10.362526
|
||
2 0.422049 11.484538
|
||
3 0.500617 13.622474
|
||
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= 0.500617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380788 10.361778
|
||
2 0.422026 11.483921
|
||
3 0.500607 13.622201
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.696380909022452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0532 %
|
||
|
||
Double Excitation Contribution (+/-): 74.5604 % / 22.3864 %
|
||
|
||
||T1||/||T2|| : 0.1775
|
||
|
||
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 | 85 | | 0.147482 |
|
||
| 5 5 | 2 1 | 86 | | 0.063159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.225442 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.278045 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.225442 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.278045 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.775226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9397
|
||
|
||
|
||
Printed all single excitations greater than 0.034947
|
||
|
||
|
||
Printed all double excitations greater than 0.196923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.9454 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5179 % / 89.5368 %
|
||
|
||
||T1||/||T2|| : 0.3134
|
||
|
||
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 | 28 | | 0.073984 |
|
||
| 5 5 | 1 1 | 85 | | 0.261609 |
|
||
| 5 5 | 2 1 | 86 | | 0.090825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.601069 |
|
||
| 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.252668 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.601068 |
|
||
| 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.252668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.059818
|
||
|
||
|
||
Printed all double excitations greater than 0.190845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4835 % / 1.8462 %
|
||
|
||
||T1||/||T2|| : 6.4749
|
||
|
||
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 | 28 | | 0.958600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | 0.030764 |
|
||
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | 0.030764 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.036619 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.036619 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.034149 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.034149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.197657
|
||
|
||
|
||
Printed all double excitations greater than 0.030527
|
||
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= 0.422026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384700 10.468214
|
||
2 0.425272 11.572227
|
||
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= 0.425272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384543 10.463948
|
||
2 0.425143 11.568718
|
||
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= 0.425143
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384549 10.464109
|
||
2 0.425147 11.568851
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.771840158341405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2112 %
|
||
|
||
Double Excitation Contribution (+/-): 74.4466 % / 22.3422 %
|
||
|
||
||T1||/||T2|| : 0.1821
|
||
|
||
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 | 85 | | 0.149367 |
|
||
| 5 5 | 2 1 | 86 | | 0.063878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.225012 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.277658 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.225012 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.277658 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.774796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9392
|
||
|
||
|
||
Printed all single excitations greater than 0.035840
|
||
|
||
|
||
Printed all double excitations greater than 0.196763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.1124 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4967 % / 89.3908 %
|
||
|
||
||T1||/||T2|| : 0.3166
|
||
|
||
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 | 28 | | 0.075071 |
|
||
| 5 5 | 1 1 | 85 | | 0.264341 |
|
||
| 5 5 | 2 1 | 86 | | 0.092044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.600172 |
|
||
| 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.253272 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.600171 |
|
||
| 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.253272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.060374
|
||
|
||
|
||
Printed all double excitations greater than 0.190670
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.384549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386470 10.516386
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386386 10.514091
|
||
|
||
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 -108.810601852099481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2950 %
|
||
|
||
Double Excitation Contribution (+/-): 74.3866 % / 22.3185 %
|
||
|
||
||T1||/||T2|| : 0.1846
|
||
|
||
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 | 85 | | 0.150304 |
|
||
| 5 5 | 2 1 | 86 | | 0.064237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.224825 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.277476 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.224825 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.277476 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.774541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9390
|
||
|
||
|
||
Printed all single excitations greater than 0.036304
|
||
|
||
|
||
Printed all double excitations greater than 0.196677
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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= 0.503516
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2856304744 7.7724005809
|
||
2 0.3851949477 10.4816877169
|
||
3 0.4599306013 12.5153483007
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.911357134368913
|
||
@@ 2 2 -108.811792661092070
|
||
@@ 2 3 -108.737057007510330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5157 %
|
||
|
||
Double Excitation Contribution : 90.4843 %
|
||
|
||
||T1||/||T2|| : 0.3243
|
||
|
||
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 | 16 | | -0.072085 |
|
||
| 6 5 | 1 1 | 66 | | 0.290773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.213264 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.691069 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.566138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.061695
|
||
|
||
Printed all double excitations greater than 0.190246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1016 %
|
||
|
||
Double Excitation Contribution : 97.8984 %
|
||
|
||
||T1||/||T2|| : 0.1465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.038830 |
|
||
| 2 1 | 1 2 | 16 | | -0.046618 |
|
||
| 6 5 | 1 1 | 66 | | 0.125182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.413290 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.821791 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.245642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.028994
|
||
|
||
Printed all double excitations greater than 0.197887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.3270 %
|
||
|
||
Double Excitation Contribution : 53.6730 %
|
||
|
||
||T1||/||T2|| : 0.9290
|
||
|
||
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 | 66 | | 0.659664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.207391 |
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.447718 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.221213 |
|
||
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.150570 |
|
||
| 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.298879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9163
|
||
|
||
Printed all single excitations greater than 0.136128
|
||
|
||
Printed all double excitations greater than 0.146524
|
||
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= 0.459931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287852 7.832863
|
||
2 0.387373 10.540961
|
||
3 0.461031 12.545283
|
||
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= 0.461031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287793 7.831250
|
||
2 0.387320 10.539509
|
||
3 0.461014 12.544841
|
||
|
||
Converged root to diff. 0.000016 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.735973180456369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7270 %
|
||
|
||
Double Excitation Contribution : 90.2730 %
|
||
|
||
||T1||/||T2|| : 0.3283
|
||
|
||
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 | 16 | | -0.073002 |
|
||
| 6 5 | 1 1 | 66 | | 0.294034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.212716 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.690582 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.565186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.062376
|
||
|
||
Printed all double excitations greater than 0.190024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1893 %
|
||
|
||
Double Excitation Contribution : 97.8107 %
|
||
|
||
||T1||/||T2|| : 0.1496
|
||
|
||
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 | 31 | | 0.039884 |
|
||
| 2 1 | 1 2 | 16 | | -0.047195 |
|
||
| 6 5 | 1 1 | 66 | | 0.128008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.410995 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.821691 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.247346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.029593
|
||
|
||
Printed all double excitations greater than 0.197799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.9999 %
|
||
|
||
Double Excitation Contribution : 53.0001 %
|
||
|
||
||T1||/||T2|| : 0.9417
|
||
|
||
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 | 66 | | 0.664994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.200274 |
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.444517 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.221367 |
|
||
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.149890 |
|
||
| 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.295792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9159
|
||
|
||
Printed all single excitations greater than 0.137113
|
||
|
||
Printed all double excitations greater than 0.145602
|
||
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= 0.387320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291343 7.927838
|
||
2 0.390812 10.634535
|
||
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= 0.390812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291183 7.923497
|
||
2 0.390652 10.630192
|
||
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= 0.390652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291191 7.923708
|
||
2 0.390660 10.630389
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.806327983073089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.0598 %
|
||
|
||
Double Excitation Contribution : 89.9402 %
|
||
|
||
||T1||/||T2|| : 0.3344
|
||
|
||
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 | 16 | | -0.074333 |
|
||
| 6 5 | 1 1 | 66 | | 0.299116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.211939 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.689848 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.563594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.063434
|
||
|
||
Printed all double excitations greater than 0.189674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3342 %
|
||
|
||
Double Excitation Contribution : 97.6658 %
|
||
|
||
||T1||/||T2|| : 0.1546
|
||
|
||
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 | 31 | | 0.041648 |
|
||
| 2 1 | 1 2 | 16 | | -0.047965 |
|
||
| 6 5 | 1 1 | 66 | | 0.132576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.407430 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.821463 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.250048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.030556
|
||
|
||
Printed all double excitations greater than 0.197652
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295601 8.043721
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.295601
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295417 8.038707
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.295417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295425 8.038926
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.901562496694126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.4897 %
|
||
|
||
Double Excitation Contribution : 89.5103 %
|
||
|
||
||T1||/||T2|| : 0.3423
|
||
|
||
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 | 16 | | -0.075989 |
|
||
| 6 5 | 1 1 | 66 | | 0.305561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.210976 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.688923 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.561471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.064776
|
||
|
||
Printed all double excitations greater than 0.189220
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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= 0.426033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2605939685 7.0911225987
|
||
2 0.2967714765 8.0755626696
|
||
3 0.3613195128 9.8320040866
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.936393640299869
|
||
@@ 2 2 -108.900216132264688
|
||
@@ 2 3 -108.835668095921463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8981 %
|
||
|
||
Double Excitation Contribution (+/-): 7.3486 % / 89.7533 %
|
||
|
||
||T1||/||T2|| : 0.1728
|
||
|
||
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 | 16 | | -0.112682 |
|
||
| 2 1 | 2 2 | 17 | | -0.048800 |
|
||
| 2 1 | 3 2 | 18 | | 0.039906 |
|
||
| 6 5 | 1 1 | 66 | | -0.103731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.258903 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.619055 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.663191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.034048
|
||
|
||
|
||
Printed all double excitations greater than 0.197081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.7310 %
|
||
|
||
Double Excitation Contribution (+/-): 28.0155 % / 47.2535 %
|
||
|
||
||T1||/||T2|| : 0.5732
|
||
|
||
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 | 66 | | 0.488626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.516181 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.541739 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.184145 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.338112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.099461
|
||
|
||
|
||
Printed all double excitations greater than 0.173515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.5164 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5962 % / 86.8874 %
|
||
|
||
||T1||/||T2|| : 0.3608
|
||
|
||
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 | 31 | | 0.094824 |
|
||
| 2 1 | 1 2 | 16 | | 0.079402 |
|
||
| 6 5 | 1 1 | 66 | | -0.307572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.421923 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.765260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9346
|
||
|
||
|
||
Printed all single excitations greater than 0.067872
|
||
|
||
|
||
Printed all double excitations greater than 0.188131
|
||
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= 0.361320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263718 7.176134
|
||
2 0.300241 8.169970
|
||
3 0.364355 9.914590
|
||
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= 0.364355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263575 7.172248
|
||
2 0.300085 8.165722
|
||
3 0.364219 9.910892
|
||
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= 0.364219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263582 7.172422
|
||
2 0.300090 8.165877
|
||
3 0.364224 9.911032
|
||
|
||
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 -108.832763890111295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8693 %
|
||
|
||
Double Excitation Contribution (+/-): 7.3389 % / 89.7918 %
|
||
|
||
||T1||/||T2|| : 0.1719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.114215 |
|
||
| 2 1 | 2 2 | 17 | | -0.048932 |
|
||
| 2 1 | 3 2 | 18 | | 0.040117 |
|
||
| 6 5 | 1 1 | 66 | | -0.100318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.258751 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.619125 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.663297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.033878
|
||
|
||
|
||
Printed all double excitations greater than 0.197110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.8528 %
|
||
|
||
Double Excitation Contribution (+/-): 27.5210 % / 46.6261 %
|
||
|
||
||T1||/||T2|| : 0.5905
|
||
|
||
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 | 66 | | 0.499547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.511542 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.538283 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.185646 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.333910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.101691
|
||
|
||
|
||
Printed all double excitations greater than 0.172217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.8652 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8102 % / 84.3246 %
|
||
|
||
||T1||/||T2|| : 0.4012
|
||
|
||
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 | 31 | | 0.098640 |
|
||
| 2 1 | 1 2 | 16 | | 0.079364 |
|
||
| 6 5 | 1 1 | 66 | | -0.341833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.417026 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.753220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9349
|
||
|
||
|
||
Printed all single excitations greater than 0.074472
|
||
|
||
|
||
Printed all double excitations greater than 0.185618
|
||
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= 0.300090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266507 7.252011
|
||
2 0.303311 8.253518
|
||
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= 0.303311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266364 7.248123
|
||
2 0.303157 8.249314
|
||
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= 0.303157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266370 7.248309
|
||
2 0.303162 8.249471
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.893825120772405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8461 %
|
||
|
||
Double Excitation Contribution (+/-): 7.3306 % / 89.8233 %
|
||
|
||
||T1||/||T2|| : 0.1712
|
||
|
||
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 | 16 | | -0.115640 |
|
||
| 2 1 | 2 2 | 17 | | -0.049062 |
|
||
| 2 1 | 3 2 | 18 | | 0.040323 |
|
||
| 6 5 | 1 1 | 66 | | -0.097181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.258617 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.619199 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.663345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.033741
|
||
|
||
|
||
Printed all double excitations greater than 0.197133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.9692 %
|
||
|
||
Double Excitation Contribution (+/-): 27.0276 % / 46.0032 %
|
||
|
||
||T1||/||T2|| : 0.6077
|
||
|
||
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 | 66 | | 0.510190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.506870 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.534768 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.186862 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.329887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.103864
|
||
|
||
|
||
Printed all double excitations greater than 0.170916
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.266370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267979 7.292090
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.267979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267910 7.290204
|
||
|
||
Converged root to diff. 0.000069 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.929077529708437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8352 %
|
||
|
||
Double Excitation Contribution (+/-): 7.3271 % / 89.8377 %
|
||
|
||
||T1||/||T2|| : 0.1708
|
||
|
||
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 | 16 | | -0.116434 |
|
||
| 2 1 | 2 2 | 17 | | -0.049140 |
|
||
| 2 1 | 3 2 | 18 | | 0.040440 |
|
||
| 6 5 | 1 1 | 66 | | -0.095484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.258562 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.619246 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.663339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
|
||
Printed all single excitations greater than 0.033676
|
||
|
||
|
||
Printed all double excitations greater than 0.197144
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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= 0.503516
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2856304744 7.7724005809
|
||
2 0.3851949477 10.4816877169
|
||
3 0.4599306013 12.5153483007
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.911357134368913
|
||
@@ 3 2 -108.811792661092070
|
||
@@ 3 3 -108.737057007510330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5157 %
|
||
|
||
Double Excitation Contribution : 90.4843 %
|
||
|
||
||T1||/||T2|| : 0.3243
|
||
|
||
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 | 16 | | -0.072085 |
|
||
| 7 5 | 1 1 | 66 | | 0.290773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.691069 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.213264 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.566138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.061695
|
||
|
||
Printed all double excitations greater than 0.190246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1016 %
|
||
|
||
Double Excitation Contribution : 97.8984 %
|
||
|
||
||T1||/||T2|| : 0.1465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.038830 |
|
||
| 3 1 | 1 2 | 16 | | -0.046618 |
|
||
| 7 5 | 1 1 | 66 | | 0.125182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.413290 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.245642 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.821791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.028994
|
||
|
||
Printed all double excitations greater than 0.197887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.3270 %
|
||
|
||
Double Excitation Contribution : 53.6730 %
|
||
|
||
||T1||/||T2|| : 0.9290
|
||
|
||
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 | 66 | | 0.659664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.221213 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.207391 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.447718 |
|
||
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.150570 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.298879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9163
|
||
|
||
Printed all single excitations greater than 0.136128
|
||
|
||
Printed all double excitations greater than 0.146524
|
||
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= 0.459931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287852 7.832863
|
||
2 0.387373 10.540961
|
||
3 0.461031 12.545283
|
||
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= 0.461031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287793 7.831250
|
||
2 0.387320 10.539509
|
||
3 0.461014 12.544841
|
||
|
||
Converged root to diff. 0.000016 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.735973180456369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7270 %
|
||
|
||
Double Excitation Contribution : 90.2730 %
|
||
|
||
||T1||/||T2|| : 0.3283
|
||
|
||
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 | 16 | | -0.073002 |
|
||
| 7 5 | 1 1 | 66 | | 0.294034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.690582 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.212716 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.565186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.062376
|
||
|
||
Printed all double excitations greater than 0.190024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1893 %
|
||
|
||
Double Excitation Contribution : 97.8107 %
|
||
|
||
||T1||/||T2|| : 0.1496
|
||
|
||
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 | 39 | | 0.039884 |
|
||
| 3 1 | 1 2 | 16 | | -0.047195 |
|
||
| 7 5 | 1 1 | 66 | | 0.128008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.410995 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.247346 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.821691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.029593
|
||
|
||
Printed all double excitations greater than 0.197799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.9999 %
|
||
|
||
Double Excitation Contribution : 53.0001 %
|
||
|
||
||T1||/||T2|| : 0.9417
|
||
|
||
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 | 66 | | 0.664994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.221367 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.200274 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.444517 |
|
||
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.149890 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.295792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9159
|
||
|
||
Printed all single excitations greater than 0.137113
|
||
|
||
Printed all double excitations greater than 0.145602
|
||
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= 0.387320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291343 7.927838
|
||
2 0.390812 10.634535
|
||
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= 0.390812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291183 7.923497
|
||
2 0.390652 10.630192
|
||
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= 0.390652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291191 7.923708
|
||
2 0.390660 10.630389
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.806327983073089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.0598 %
|
||
|
||
Double Excitation Contribution : 89.9402 %
|
||
|
||
||T1||/||T2|| : 0.3344
|
||
|
||
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 | 16 | | -0.074333 |
|
||
| 7 5 | 1 1 | 66 | | 0.299116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.689848 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.211939 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.563594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.063434
|
||
|
||
Printed all double excitations greater than 0.189674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3342 %
|
||
|
||
Double Excitation Contribution : 97.6658 %
|
||
|
||
||T1||/||T2|| : 0.1546
|
||
|
||
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 | 39 | | 0.041648 |
|
||
| 3 1 | 1 2 | 16 | | -0.047965 |
|
||
| 7 5 | 1 1 | 66 | | 0.132576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.407430 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.250048 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.821463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.030556
|
||
|
||
Printed all double excitations greater than 0.197652
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295601 8.043721
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.295601
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295417 8.038707
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.295417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295425 8.038926
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.901562496694126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.4897 %
|
||
|
||
Double Excitation Contribution : 89.5103 %
|
||
|
||
||T1||/||T2|| : 0.3423
|
||
|
||
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 | 16 | | -0.075989 |
|
||
| 7 5 | 1 1 | 66 | | 0.305561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.688923 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.210976 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.561471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.064776
|
||
|
||
Printed all double excitations greater than 0.189220
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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= 0.426033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2605939685 7.0911225987
|
||
2 0.2967714765 8.0755626696
|
||
3 0.3613195128 9.8320040866
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.936393640299869
|
||
@@ 3 2 -108.900216132264688
|
||
@@ 3 3 -108.835668095921477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8981 %
|
||
|
||
Double Excitation Contribution (+/-): 7.3486 % / 89.7533 %
|
||
|
||
||T1||/||T2|| : 0.1728
|
||
|
||
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 | 16 | | -0.112682 |
|
||
| 3 1 | 2 2 | 17 | | -0.048800 |
|
||
| 3 1 | 3 2 | 18 | | 0.039906 |
|
||
| 7 5 | 1 1 | 66 | | -0.103731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.619055 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.258903 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.663191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.034048
|
||
|
||
|
||
Printed all double excitations greater than 0.197081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.7310 %
|
||
|
||
Double Excitation Contribution (+/-): 28.0155 % / 47.2535 %
|
||
|
||
||T1||/||T2|| : 0.5732
|
||
|
||
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 | 66 | | 0.488626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.184145 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.541739 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.516181 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.338112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.099461
|
||
|
||
|
||
Printed all double excitations greater than 0.173515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.5164 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5962 % / 86.8874 %
|
||
|
||
||T1||/||T2|| : 0.3608
|
||
|
||
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 | 39 | | 0.094824 |
|
||
| 3 1 | 1 2 | 16 | | 0.079402 |
|
||
| 7 5 | 1 1 | 66 | | -0.307572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.421923 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.765260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9346
|
||
|
||
|
||
Printed all single excitations greater than 0.067872
|
||
|
||
|
||
Printed all double excitations greater than 0.188131
|
||
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= 0.361320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263718 7.176134
|
||
2 0.300241 8.169970
|
||
3 0.364355 9.914590
|
||
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= 0.364355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263575 7.172248
|
||
2 0.300085 8.165722
|
||
3 0.364219 9.910892
|
||
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= 0.364219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263582 7.172422
|
||
2 0.300090 8.165877
|
||
3 0.364224 9.911032
|
||
|
||
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 -108.832763890111295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8693 %
|
||
|
||
Double Excitation Contribution (+/-): 7.3389 % / 89.7918 %
|
||
|
||
||T1||/||T2|| : 0.1719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.114215 |
|
||
| 3 1 | 2 2 | 17 | | -0.048932 |
|
||
| 3 1 | 3 2 | 18 | | 0.040117 |
|
||
| 7 5 | 1 1 | 66 | | -0.100318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.619125 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.258751 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.663297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.033878
|
||
|
||
|
||
Printed all double excitations greater than 0.197110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.8528 %
|
||
|
||
Double Excitation Contribution (+/-): 27.5210 % / 46.6261 %
|
||
|
||
||T1||/||T2|| : 0.5905
|
||
|
||
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 | 66 | | 0.499547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.185646 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.538283 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.511542 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.333910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.101691
|
||
|
||
|
||
Printed all double excitations greater than 0.172217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.8652 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8102 % / 84.3246 %
|
||
|
||
||T1||/||T2|| : 0.4012
|
||
|
||
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 | 39 | | 0.098640 |
|
||
| 3 1 | 1 2 | 16 | | 0.079364 |
|
||
| 7 5 | 1 1 | 66 | | -0.341833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.417026 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.753220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9349
|
||
|
||
|
||
Printed all single excitations greater than 0.074472
|
||
|
||
|
||
Printed all double excitations greater than 0.185618
|
||
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= 0.300090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266507 7.252011
|
||
2 0.303311 8.253518
|
||
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= 0.303311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266364 7.248123
|
||
2 0.303157 8.249314
|
||
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= 0.303157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266370 7.248309
|
||
2 0.303162 8.249471
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.893825120772405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8461 %
|
||
|
||
Double Excitation Contribution (+/-): 7.3306 % / 89.8233 %
|
||
|
||
||T1||/||T2|| : 0.1712
|
||
|
||
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 | 16 | | -0.115640 |
|
||
| 3 1 | 2 2 | 17 | | -0.049062 |
|
||
| 3 1 | 3 2 | 18 | | 0.040323 |
|
||
| 7 5 | 1 1 | 66 | | -0.097181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.619199 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.258617 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.663345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.033741
|
||
|
||
|
||
Printed all double excitations greater than 0.197133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.9692 %
|
||
|
||
Double Excitation Contribution (+/-): 27.0276 % / 46.0032 %
|
||
|
||
||T1||/||T2|| : 0.6077
|
||
|
||
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 | 66 | | 0.510190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.186862 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.534768 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.506870 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.329887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.103864
|
||
|
||
|
||
Printed all double excitations greater than 0.170916
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.266370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267979 7.292090
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.267979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267910 7.290204
|
||
|
||
Converged root to diff. 0.000069 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.929077529708437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8352 %
|
||
|
||
Double Excitation Contribution (+/-): 7.3271 % / 89.8377 %
|
||
|
||
||T1||/||T2|| : 0.1708
|
||
|
||
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 | 16 | | -0.116434 |
|
||
| 3 1 | 2 2 | 17 | | -0.049140 |
|
||
| 3 1 | 3 2 | 18 | | 0.040440 |
|
||
| 7 5 | 1 1 | 66 | | -0.095484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.619246 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.258562 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.663339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
|
||
Printed all single excitations greater than 0.033676
|
||
|
||
|
||
Printed all double excitations greater than 0.197144
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
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= 0.427326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2831879160 7.7059351858
|
||
2 0.3409024573 9.2764277440
|
||
3 0.3519185637 9.5761912465
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.913799692769672
|
||
@@ 4 2 -108.856085151455531
|
||
@@ 4 3 -108.845069045099720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0274 %
|
||
|
||
Double Excitation Contribution : 99.9726 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | -0.011125 |
|
||
| 2 3 | 11 1 | 42 | | 0.003546 |
|
||
| 3 2 | 5 1 | 21 | | 0.011125 |
|
||
| 3 2 | 11 1 | 27 | | -0.003546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.489830 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.489830 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.489830 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.489830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.003309
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4956 %
|
||
|
||
Double Excitation Contribution : 99.5044 %
|
||
|
||
||T1||/||T2|| : 0.0706
|
||
|
||
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 | 32 | | 0.042631 |
|
||
| 2 3 | 2 1 | 33 | | 0.017961 |
|
||
| 3 2 | 1 1 | 17 | | 0.042631 |
|
||
| 3 2 | 2 1 | 18 | | 0.017961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.266089 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.644057 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.644057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.014080
|
||
|
||
Printed all double excitations greater than 0.199504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0905 %
|
||
|
||
Double Excitation Contribution : 97.9095 %
|
||
|
||
||T1||/||T2|| : 0.1461
|
||
|
||
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 | 32 | | -0.091857 |
|
||
| 2 3 | 2 1 | 33 | | -0.034295 |
|
||
| 3 2 | 1 1 | 17 | | -0.091857 |
|
||
| 3 2 | 2 1 | 18 | | -0.034295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.660413 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.660413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
Printed all single excitations greater than 0.028917
|
||
|
||
Printed all double excitations greater than 0.197898
|
||
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= 0.351919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.285620 7.772110
|
||
2 0.344173 9.365413
|
||
3 0.354434 9.644627
|
||
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= 0.354434
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.285540 7.769952
|
||
2 0.344068 9.362555
|
||
3 0.354352 9.642408
|
||
|
||
Converged root to diff. 0.000082 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.842635626427082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0274 %
|
||
|
||
Double Excitation Contribution : 99.9726 %
|
||
|
||
||T1||/||T2|| : 0.0166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | -0.011140 |
|
||
| 2 3 | 11 1 | 42 | | 0.003548 |
|
||
| 3 2 | 5 1 | 21 | | 0.011140 |
|
||
| 3 2 | 11 1 | 27 | | -0.003548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.489805 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.489805 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.489805 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.489805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.003313
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5368 %
|
||
|
||
Double Excitation Contribution : 99.4632 %
|
||
|
||
||T1||/||T2|| : 0.0735
|
||
|
||
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 | 32 | | 0.044664 |
|
||
| 2 3 | 2 1 | 33 | | 0.018454 |
|
||
| 3 2 | 1 1 | 17 | | 0.044664 |
|
||
| 3 2 | 2 1 | 18 | | 0.018454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.259661 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.645551 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.645551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.014653
|
||
|
||
Printed all double excitations greater than 0.199462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1658 %
|
||
|
||
Double Excitation Contribution : 97.8342 %
|
||
|
||
||T1||/||T2|| : 0.1488
|
||
|
||
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 | 32 | | -0.093693 |
|
||
| 2 3 | 2 1 | 33 | | -0.034622 |
|
||
| 3 2 | 1 1 | 17 | | -0.093693 |
|
||
| 3 2 | 2 1 | 18 | | -0.034622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.660778 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.660778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
Printed all single excitations greater than 0.029433
|
||
|
||
Printed all double excitations greater than 0.197822
|
||
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= 0.344068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.285865 7.778790
|
||
2 0.344500 9.374309
|
||
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= 0.344500
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.285852 7.778421
|
||
2 0.344482 9.373822
|
||
|
||
Converged root to diff. 0.000018 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.852505962976366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0274 %
|
||
|
||
Double Excitation Contribution : 99.9726 %
|
||
|
||
||T1||/||T2|| : 0.0166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | -0.011138 |
|
||
| 2 3 | 11 1 | 42 | | 0.003547 |
|
||
| 3 2 | 5 1 | 21 | | 0.011138 |
|
||
| 3 2 | 11 1 | 27 | | -0.003547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.489802 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.489802 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.489802 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.489802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.003313
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5421 %
|
||
|
||
Double Excitation Contribution : 99.4579 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.044925 |
|
||
| 2 3 | 2 1 | 33 | | 0.018504 |
|
||
| 3 2 | 1 1 | 17 | | 0.044925 |
|
||
| 3 2 | 2 1 | 18 | | 0.018504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.259104 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.645663 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.645663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.014725
|
||
|
||
Printed all double excitations greater than 0.199457
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.285852
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287643 7.827172
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.287643
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287589 7.825706
|
||
|
||
Converged root to diff. 0.000054 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.909398197661901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0275 %
|
||
|
||
Double Excitation Contribution : 99.9725 %
|
||
|
||
||T1||/||T2|| : 0.0166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | -0.011151 |
|
||
| 2 3 | 11 1 | 42 | | 0.003549 |
|
||
| 3 2 | 5 1 | 21 | | 0.011151 |
|
||
| 3 2 | 11 1 | 27 | | -0.003549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.489784 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.489783 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.489783 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.489784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.003316
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
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= 0.443063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2152863128 5.8582385723
|
||
2 0.2669997464 7.2654326836
|
||
3 0.3659091958 9.9568957125
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.981701295981068
|
||
@@ 4 2 -108.929987862353670
|
||
@@ 4 3 -108.831078412979338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0657 % / 99.6618 %
|
||
|
||
||T1||/||T2|| : 0.0523
|
||
|
||
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 | 32 | | -0.032154 |
|
||
| 2 3 | 5 1 | 36 | | 0.010935 |
|
||
| 3 2 | 1 1 | 17 | | -0.032154 |
|
||
| 3 2 | 5 1 | 21 | | 0.010935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483012 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487177 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487177 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.010441
|
||
|
||
|
||
Printed all double excitations greater than 0.199727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8312 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2020 % / 98.9668 %
|
||
|
||
||T1||/||T2|| : 0.0916
|
||
|
||
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 | 32 | | 0.059824 |
|
||
| 3 2 | 1 1 | 17 | | -0.059824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.464341 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.498447 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.498447 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.464341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.018234
|
||
|
||
|
||
Printed all double excitations greater than 0.199167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.2728 %
|
||
|
||
Double Excitation Contribution (+/-): 8.1367 % / 87.5905 %
|
||
|
||
||T1||/||T2|| : 0.2113
|
||
|
||
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 | 32 | | 0.128557 |
|
||
| 2 3 | 2 1 | 33 | | 0.054588 |
|
||
| 3 2 | 1 1 | 17 | | -0.128557 |
|
||
| 3 2 | 2 1 | 18 | | -0.054588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.473771 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.412915 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.329558 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.329558 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.412915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9065
|
||
|
||
|
||
Printed all single excitations greater than 0.041341
|
||
|
||
|
||
Printed all double excitations greater than 0.195681
|
||
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= 0.365909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217996 5.931979
|
||
2 0.270136 7.350775
|
||
3 0.369194 10.046288
|
||
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= 0.369194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217884 5.928914
|
||
2 0.270007 7.347262
|
||
3 0.369061 10.042671
|
||
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= 0.369061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217888 5.929038
|
||
2 0.270012 7.347404
|
||
3 0.369066 10.042805
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.827921296605609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0656 % / 99.6624 %
|
||
|
||
||T1||/||T2|| : 0.0522
|
||
|
||
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 | 32 | | -0.032100 |
|
||
| 2 3 | 5 1 | 36 | | 0.010944 |
|
||
| 3 2 | 1 1 | 17 | | -0.032100 |
|
||
| 3 2 | 5 1 | 21 | | 0.010944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483116 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487031 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487031 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.010430
|
||
|
||
|
||
Printed all double excitations greater than 0.199728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1977 % / 98.9667 %
|
||
|
||
||T1||/||T2|| : 0.0918
|
||
|
||
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 | 32 | | 0.059954 |
|
||
| 3 2 | 1 1 | 17 | | -0.059954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.465823 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.497407 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.497407 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.465823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.018283
|
||
|
||
|
||
Printed all double excitations greater than 0.199163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6088 %
|
||
|
||
Double Excitation Contribution (+/-): 8.2013 % / 87.1898 %
|
||
|
||
||T1||/||T2|| : 0.2198
|
||
|
||
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 | 32 | | 0.134149 |
|
||
| 2 3 | 2 1 | 33 | | 0.055792 |
|
||
| 3 2 | 1 1 | 17 | | -0.134149 |
|
||
| 3 2 | 2 1 | 18 | | -0.055792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.462356 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.412557 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.334828 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.334828 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.412557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9059
|
||
|
||
|
||
Printed all single excitations greater than 0.042936
|
||
|
||
|
||
Printed all double excitations greater than 0.195337
|
||
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= 0.270012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221152 6.017839
|
||
2 0.273756 7.449271
|
||
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= 0.273756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221032 6.014585
|
||
2 0.273619 7.445563
|
||
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= 0.273619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221036 6.014703
|
||
2 0.273624 7.445697
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.923363261313781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0655 % / 99.6626 %
|
||
|
||
||T1||/||T2|| : 0.0522
|
||
|
||
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 | 32 | | -0.032079 |
|
||
| 2 3 | 5 1 | 36 | | 0.010965 |
|
||
| 3 2 | 1 1 | 17 | | -0.032079 |
|
||
| 3 2 | 5 1 | 21 | | 0.010965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483345 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.486757 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.486757 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.010430
|
||
|
||
|
||
Printed all double excitations greater than 0.199728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8419 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1928 % / 98.9653 %
|
||
|
||
||T1||/||T2|| : 0.0921
|
||
|
||
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 | 32 | | 0.060148 |
|
||
| 3 2 | 1 1 | 17 | | -0.060148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.467555 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.496156 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.496156 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.467555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.018351
|
||
|
||
|
||
Printed all double excitations greater than 0.199156
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222680 6.059440
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.222680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222630 6.058060
|
||
|
||
Converged root to diff. 0.000051 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.974357976674852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0655 % / 99.6626 %
|
||
|
||
||T1||/||T2|| : 0.0522
|
||
|
||
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 | 32 | | -0.032067 |
|
||
| 2 3 | 5 1 | 36 | | 0.010974 |
|
||
| 3 2 | 1 1 | 17 | | -0.032067 |
|
||
| 3 2 | 5 1 | 21 | | 0.010974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483388 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.486692 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.486692 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.010429
|
||
|
||
|
||
Printed all double excitations greater than 0.199728
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
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= 0.539845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1477752756 4.0211698005
|
||
2 0.1874452973 5.1006460026
|
||
3 0.4509407368 12.2707216444
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.049212333185366
|
||
@@ 5 2 -109.009542311488460
|
||
@@ 5 3 -108.746046871987829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0951 %
|
||
|
||
Double Excitation Contribution : 3.9049 %
|
||
|
||
||T1||/||T2|| : 4.9608
|
||
|
||
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 | 57 | | -0.690008 |
|
||
| 7 3 | 1 1 | 73 | | 0.690008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.043083 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.069705 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.043083 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.069705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196056
|
||
|
||
Printed all double excitations greater than 0.039521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5477 %
|
||
|
||
Double Excitation Contribution : 3.4523 %
|
||
|
||
||T1||/||T2|| : 5.2883
|
||
|
||
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 | 29 | | 0.309740 |
|
||
| 5 1 | 2 2 | 30 | | 0.208601 |
|
||
| 6 2 | 1 1 | 57 | | -0.637149 |
|
||
| 7 3 | 1 1 | 73 | | -0.637149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060681 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.196517
|
||
|
||
Printed all double excitations greater than 0.037161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4685 %
|
||
|
||
Double Excitation Contribution : 7.5315 %
|
||
|
||
||T1||/||T2|| : 3.5039
|
||
|
||
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 | 29 | | 0.886607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.073443 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.076542 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.073136 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.073136 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.068359 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.068359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9041
|
||
|
||
Printed all single excitations greater than 0.192321
|
||
|
||
Printed all double excitations greater than 0.054887
|
||
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= 0.450941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153175 4.168115
|
||
2 0.203695 5.542821
|
||
3 0.457039 12.436655
|
||
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= 0.457039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152831 4.158754
|
||
2 0.202700 5.515756
|
||
3 0.456644 12.425904
|
||
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= 0.456644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152853 4.159336
|
||
2 0.202759 5.517351
|
||
3 0.456667 12.426530
|
||
|
||
Converged root to diff. -0.000023 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.740321009843228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0370 %
|
||
|
||
Double Excitation Contribution : 3.9630 %
|
||
|
||
||T1||/||T2|| : 4.9228
|
||
|
||
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 | 57 | | -0.689651 |
|
||
| 7 3 | 1 1 | 73 | | 0.689651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.042966 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.069408 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.042966 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.069408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.195997
|
||
|
||
Printed all double excitations greater than 0.039815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4690 %
|
||
|
||
Double Excitation Contribution : 3.5310 %
|
||
|
||
||T1||/||T2|| : 5.2269
|
||
|
||
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 | 29 | | 0.338253 |
|
||
| 5 1 | 2 2 | 30 | | 0.218628 |
|
||
| 6 2 | 1 1 | 57 | | -0.627861 |
|
||
| 7 3 | 1 1 | 73 | | -0.627861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060500 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196437
|
||
|
||
Printed all double excitations greater than 0.037582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5120 %
|
||
|
||
Double Excitation Contribution : 7.4880 %
|
||
|
||
||T1||/||T2|| : 3.5149
|
||
|
||
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 | 29 | | 0.878960 |
|
||
| 6 2 | 1 1 | 57 | | 0.201610 |
|
||
| 7 3 | 1 1 | 73 | | 0.201610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.072828 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.076239 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.073408 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.073408 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.068698 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.068698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
Printed all single excitations greater than 0.192366
|
||
|
||
Printed all double excitations greater than 0.054728
|
||
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= 0.202759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164676 4.481063
|
||
2 0.233975 6.366774
|
||
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= 0.233975
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163450 4.447710
|
||
2 0.231015 6.286243
|
||
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= 0.231015
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163567 4.450890
|
||
2 0.231305 6.294127
|
||
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= 0.231305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163556 4.450589
|
||
2 0.231280 6.293454
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.965707434976309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9116 %
|
||
|
||
Double Excitation Contribution : 4.0884 %
|
||
|
||
||T1||/||T2|| : 4.8435
|
||
|
||
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 | 57 | | -0.688872 |
|
||
| 7 3 | 1 1 | 73 | | 0.688872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.042602 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.068646 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.042602 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.068646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.195869
|
||
|
||
Printed all double excitations greater than 0.040439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2638 %
|
||
|
||
Double Excitation Contribution : 3.7362 %
|
||
|
||
||T1||/||T2|| : 5.0760
|
||
|
||
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 | 29 | | 0.397520 |
|
||
| 5 1 | 2 2 | 30 | | 0.238111 |
|
||
| 6 2 | 1 1 | 57 | | -0.605816 |
|
||
| 7 3 | 1 1 | 73 | | -0.605816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.059576 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.059576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196228
|
||
|
||
Printed all double excitations greater than 0.038658
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.163556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166143 4.520971
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.166143
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166052 4.518511
|
||
|
||
Converged root to diff. 0.000090 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.030935368838541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8817 %
|
||
|
||
Double Excitation Contribution : 4.1183 %
|
||
|
||
||T1||/||T2|| : 4.8251
|
||
|
||
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 | 57 | | -0.688680 |
|
||
| 7 3 | 1 1 | 73 | | 0.688680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.042487 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.068434 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.042487 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.068434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.195838
|
||
|
||
Printed all double excitations greater than 0.040587
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
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= 0.317475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0515124061 1.4017238747
|
||
2 0.1011228034 2.7516914556
|
||
3 0.3090322102 8.4091942039
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.145475202637215
|
||
@@ 5 2 -109.095864805369686
|
||
@@ 5 3 -108.887955398605328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3348 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1579 % / 0.5073 %
|
||
|
||
||T1||/||T2|| : 12.2198
|
||
|
||
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 | 57 | | 0.693395 |
|
||
| 7 3 | 1 1 | 73 | | 0.693395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004297 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003385 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004297 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003385 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005065 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005826 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003298 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005955 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004945 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004579 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005065 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005826 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003298 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005955 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004945 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004579 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010760 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004425 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008859 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003308 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004123 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004076 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004329 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003766 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004677 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003374 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003266 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003266 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003374 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008859 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006123 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003308 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003678 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004123 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006976 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005170 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004039 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003906 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010760 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004425 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004076 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004329 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003766 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004677 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007326 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003719 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004470 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003677 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004470 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003912 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011423 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005580 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004128 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006750 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011423 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006750 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003597 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004278 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003478 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004158 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003743 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014916 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003933 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.003545 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.006007 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004540 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004912 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004079 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011547 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006707 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003597 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011547 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006707 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006997 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003703 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003700 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003996 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003391 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007326 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003719 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011423 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004158 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003743 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004470 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003677 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003912 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006750 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011423 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005580 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004128 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006750 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004278 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003478 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003597 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004470 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011547 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006707 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.003545 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006007 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004540 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004912 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004079 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006997 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003597 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | -0.003703 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003700 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011547 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006707 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014916 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003933 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003996 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003391 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006123 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003678 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006976 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005170 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004039 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199334
|
||
|
||
|
||
Printed all double excitations greater than 0.003262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1072 % / 0.5704 %
|
||
|
||
||T1||/||T2|| : 12.1066
|
||
|
||
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 | 57 | | 0.698013 |
|
||
| 7 3 | 1 1 | 73 | | -0.698013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003844 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003844 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.004647 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005345 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006017 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004550 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004586 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.004647 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005345 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006017 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004550 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004586 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009436 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003874 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008567 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.009598 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006264 |
|
||
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.003437 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004514 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003805 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009813 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006635 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003752 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004074 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004278 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004997 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004822 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003554 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003554 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005516 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008567 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003922 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.009598 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003549 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006264 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.003437 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009813 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006635 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004074 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004997 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004822 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009436 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003874 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.004514 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003805 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003752 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004278 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006722 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003691 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003732 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003548 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011380 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005523 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004118 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006717 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003747 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003414 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003566 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004201 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003465 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.004833 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014534 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003755 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005427 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004420 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.004217 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003986 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003468 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011332 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006601 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003545 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003833 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003348 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006722 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003691 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004201 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003465 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.003732 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003548 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011380 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005523 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004118 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006717 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003414 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003566 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003747 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003545 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005427 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004420 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003468 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.004217 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003986 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011332 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006601 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.004833 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014534 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003755 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003833 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003348 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005604 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005739 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003679 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.008095 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005716 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005302 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006287 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003873 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005604 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005739 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003679 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005516 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.008095 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003922 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003549 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005716 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005302 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006287 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.003293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2000 % / 1.0867 %
|
||
|
||
||T1||/||T2|| : 8.7588
|
||
|
||
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 | 29 | | 0.900963 |
|
||
| 5 1 | 2 2 | 30 | | 0.381874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.032357 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.032357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022687
|
||
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= 0.309032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.051585 1.403709
|
||
2 0.101382 2.758741
|
||
3 0.309158 8.412621
|
||
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= 0.309158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.051584 1.403679
|
||
2 0.101378 2.758639
|
||
3 0.309156 8.412575
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.887831140065416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3347 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1579 % / 0.5073 %
|
||
|
||
||T1||/||T2|| : 12.2195
|
||
|
||
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 | 57 | | 0.693389 |
|
||
| 7 3 | 1 1 | 73 | | 0.693389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004298 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003385 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004298 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003385 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005066 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005828 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003298 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005954 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004945 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004579 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005066 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005828 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003298 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005954 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004945 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004579 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010760 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004425 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008859 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003308 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004122 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004080 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004330 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003765 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004677 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003375 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003266 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003266 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003375 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008859 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006124 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003308 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003679 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004122 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006976 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005170 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004039 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003906 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010760 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004425 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004080 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004330 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003765 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004677 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007327 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003719 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004471 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003677 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004471 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003913 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011423 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005580 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004128 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006750 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011423 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006750 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003596 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004278 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003478 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004158 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003743 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014919 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003933 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.003544 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.006006 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004542 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004911 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004079 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011547 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006706 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003597 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011547 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006706 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006997 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003703 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003700 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003996 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003391 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007327 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003719 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011423 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004158 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003743 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004471 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003677 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003913 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006750 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011423 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005580 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004128 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006750 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004278 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003478 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003596 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004471 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011547 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006706 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.003544 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006006 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004542 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004911 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004079 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006997 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003597 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | -0.003703 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003700 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011547 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006706 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014919 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003933 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003996 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003391 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006124 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003679 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006976 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005170 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004039 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199334
|
||
|
||
|
||
Printed all double excitations greater than 0.003263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1072 % / 0.5707 %
|
||
|
||
||T1||/||T2|| : 12.1044
|
||
|
||
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 | 57 | | 0.698002 |
|
||
| 7 3 | 1 1 | 73 | | -0.698002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003846 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003846 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.004654 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005351 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006021 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004554 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004588 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.004654 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005351 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006021 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004554 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004588 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009429 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003870 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008606 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.009628 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006288 |
|
||
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.003446 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004503 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003799 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009812 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006634 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003751 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004074 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004278 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004994 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004820 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003554 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003554 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005509 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008606 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003920 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.009628 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003544 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006288 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.003446 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009812 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006634 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004074 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004994 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004820 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009429 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003870 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.004503 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003799 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003751 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004278 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006723 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003692 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003732 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003548 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011379 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005523 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004118 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006718 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003747 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003414 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003565 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004201 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003464 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.004818 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014527 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003754 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005432 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004423 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.004218 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003977 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003469 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011332 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006602 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003545 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003834 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003348 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006723 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003692 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004201 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003464 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.003732 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003548 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011379 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005523 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004118 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006718 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003414 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003565 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003747 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003545 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005432 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004423 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003469 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.004218 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003977 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011332 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006602 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.004818 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014527 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003754 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003834 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003348 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005604 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005739 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003679 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.008090 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005716 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005303 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006287 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003874 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005604 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005739 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003679 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005509 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.008090 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003920 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003544 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005716 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005303 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006287 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.003293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1999 % / 1.0864 %
|
||
|
||
||T1||/||T2|| : 8.7602
|
||
|
||
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 | 29 | | 0.900939 |
|
||
| 5 1 | 2 2 | 30 | | 0.381919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.032353 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.032353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198710
|
||
|
||
|
||
Printed all double excitations greater than 0.022683
|
||
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= 0.101378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053386 1.452717
|
||
2 0.106930 2.909715
|
||
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= 0.106930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053349 1.451689
|
||
2 0.106805 2.906318
|
||
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= 0.106805
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053349 1.451712
|
||
2 0.106808 2.906395
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.090179564024822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1570 % / 0.5029 %
|
||
|
||
||T1||/||T2|| : 12.2694
|
||
|
||
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 | 57 | | 0.693063 |
|
||
| 7 3 | 1 1 | 73 | | 0.693063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004343 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003418 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004343 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003418 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005130 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005862 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003331 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005992 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004977 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004601 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005130 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005862 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003331 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005992 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004977 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004601 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010644 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004365 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008724 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003268 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004056 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.003808 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004189 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003747 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004680 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003339 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003339 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008724 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006188 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003268 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003734 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004056 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006868 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005108 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003992 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003873 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010644 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004365 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003808 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004189 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003747 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004680 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007323 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003718 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004463 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003676 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004463 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003923 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011373 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005561 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004121 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006740 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011373 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006740 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003585 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004250 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003434 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004122 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003689 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014741 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003898 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.003560 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.006006 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004531 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004903 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004074 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011503 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006697 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003586 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011503 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006697 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006966 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003698 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003694 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003995 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003390 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007323 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003718 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011373 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004122 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003689 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004463 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003676 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003923 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006740 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011373 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005561 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004121 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006740 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004250 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003434 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003585 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004463 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011503 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006697 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.003560 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006006 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004531 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004903 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004074 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006966 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003586 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | -0.003698 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003694 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011503 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006697 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014741 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003898 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003995 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003390 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006188 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003734 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006868 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005108 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003992 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199339
|
||
|
||
|
||
Printed all double excitations greater than 0.003249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1052 % / 0.5763 %
|
||
|
||
||T1||/||T2|| : 12.0723
|
||
|
||
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 | 57 | | 0.697750 |
|
||
| 7 3 | 1 1 | 73 | | -0.697750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003895 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003312 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003895 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | 0.003312 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.004778 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005425 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006089 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004605 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004638 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.004778 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005425 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006089 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004605 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004638 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009302 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003798 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009505 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.010241 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006782 |
|
||
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.003600 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004179 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003618 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009815 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006620 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003726 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004086 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004279 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004970 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004795 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003521 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003521 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005223 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009505 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003812 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.010241 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003420 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006782 |
|
||
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.003600 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009815 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006620 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004086 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004970 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004795 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009302 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003798 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.004179 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003618 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003726 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004279 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006728 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003696 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003717 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003559 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011340 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005520 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004121 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006715 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003747 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003409 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003521 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004202 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003443 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.004421 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014464 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003745 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005488 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004445 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.004241 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003718 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003467 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011290 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006595 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003545 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003838 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003350 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006728 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003696 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004202 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003443 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.003717 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003559 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011340 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005520 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004121 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006715 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003409 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003521 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003747 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003545 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005488 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004445 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003467 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.004241 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003718 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011290 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006595 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.004421 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014464 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003745 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003838 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003350 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005593 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005728 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003678 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.008027 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005708 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005287 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006273 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003870 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005593 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005728 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003678 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005223 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.008027 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003812 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003420 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005708 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005287 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006273 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.003302
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.053349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053742 1.462394
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.053742
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053739 1.462326
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.143248127781817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1568 % / 0.5021 %
|
||
|
||
||T1||/||T2|| : 12.2787
|
||
|
||
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 | 57 | | 0.692999 |
|
||
| 7 3 | 1 1 | 73 | | 0.692999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004355 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003426 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004355 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003426 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005146 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005872 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003340 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006002 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004984 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004607 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005146 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005872 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003340 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006002 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004984 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004607 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010623 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004352 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008698 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003258 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004042 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.003762 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004162 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003739 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004680 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003330 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003330 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008698 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006198 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003258 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003747 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004042 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006843 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005094 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003981 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003866 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010623 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004352 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003762 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004162 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003739 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004680 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007322 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003718 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004460 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003676 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004460 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003924 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011361 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005557 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004120 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006738 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011361 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006738 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003582 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004244 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003426 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004115 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003679 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014706 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003891 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.003564 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.006004 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004531 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004898 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004074 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011492 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006695 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003584 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011492 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006695 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006960 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003697 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003694 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003996 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003389 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007322 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003718 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011361 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004115 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003679 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004460 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003676 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003924 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006738 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011361 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005557 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004120 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006738 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004244 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003426 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003582 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004460 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011492 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006695 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.003564 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006004 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004531 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004898 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004074 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006960 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003584 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | -0.003697 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003694 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011492 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006695 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014706 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003891 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003996 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003389 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006198 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003747 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006843 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005094 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003981 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.199340
|
||
|
||
|
||
Printed all double excitations greater than 0.003247
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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= 0.592176
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1664666071 4.5297868041
|
||
2 0.3331136469 9.0644834323
|
||
3 0.5254099406 14.2971317618
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.030521001660517
|
||
@@ 6 2 -108.863873961832553
|
||
@@ 6 3 -108.671577668149581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6042 %
|
||
|
||
Double Excitation Contribution : 5.3958 %
|
||
|
||
||T1||/||T2|| : 4.1873
|
||
|
||
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 | 17 | | 0.965638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064396 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049924 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.111275 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.063200 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.050936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.194529
|
||
|
||
Printed all double excitations greater than 0.046458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6099 %
|
||
|
||
Double Excitation Contribution : 4.3901 %
|
||
|
||
||T1||/||T2|| : 4.6667
|
||
|
||
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 | 33 | | 0.920918 |
|
||
| 5 2 | 2 1 | 34 | | 0.300100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.048590 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.075191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195561
|
||
|
||
Printed all double excitations greater than 0.041905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1377 %
|
||
|
||
Double Excitation Contribution : 64.8623 %
|
||
|
||
||T1||/||T2|| : 0.7360
|
||
|
||
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 | | -0.559403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.596639 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.238556 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.393499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9384
|
||
|
||
Printed all single excitations greater than 0.118554
|
||
|
||
Printed all double excitations greater than 0.161074
|
||
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= 0.525410
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.169149 4.602791
|
||
2 0.336079 9.145183
|
||
3 0.529115 14.397949
|
||
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= 0.529115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.169011 4.599019
|
||
2 0.335925 9.140994
|
||
3 0.528920 14.392634
|
||
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= 0.528920
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.169018 4.599210
|
||
2 0.335933 9.141208
|
||
3 0.528931 14.392952
|
||
|
||
Converged root to diff. -0.000012 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.668056355686929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5477 %
|
||
|
||
Double Excitation Contribution : 5.4523 %
|
||
|
||
||T1||/||T2|| : 4.1642
|
||
|
||
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 | 17 | | 0.965229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064341 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049865 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.112726 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.064215 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.051264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.194471
|
||
|
||
Printed all double excitations greater than 0.046700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6214 %
|
||
|
||
Double Excitation Contribution : 4.3786 %
|
||
|
||
||T1||/||T2|| : 4.6732
|
||
|
||
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 | 33 | | 0.920287 |
|
||
| 5 2 | 2 1 | 34 | | 0.301842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.048324 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.074493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.195572
|
||
|
||
Printed all double excitations greater than 0.041850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.8906 %
|
||
|
||
Double Excitation Contribution : 64.1094 %
|
||
|
||
||T1||/||T2|| : 0.7482
|
||
|
||
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 | | -0.564938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.592300 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.234668 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.392925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9378
|
||
|
||
Printed all single excitations greater than 0.119818
|
||
|
||
Printed all double excitations greater than 0.160137
|
||
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= 0.335933
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175208 4.767661
|
||
2 0.342950 9.332145
|
||
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= 0.342950
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175017 4.762452
|
||
2 0.342731 9.326174
|
||
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= 0.342731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175023 4.762609
|
||
2 0.342737 9.326355
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.854250371852643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4333 %
|
||
|
||
Double Excitation Contribution : 5.5667 %
|
||
|
||
||T1||/||T2|| : 4.1187
|
||
|
||
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 | 17 | | 0.964349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064105 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049683 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.115730 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.066232 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.051979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194354
|
||
|
||
Printed all double excitations greater than 0.047188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6494 %
|
||
|
||
Double Excitation Contribution : 4.3506 %
|
||
|
||
||T1||/||T2|| : 4.6889
|
||
|
||
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 | 33 | | 0.918793 |
|
||
| 5 2 | 2 1 | 34 | | 0.305933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.047647 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.072774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.195601
|
||
|
||
Printed all double excitations greater than 0.041716
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179138 4.874583
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.179138
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179048 4.872134
|
||
|
||
Converged root to diff. 0.000090 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.017939969748014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3781 %
|
||
|
||
Double Excitation Contribution : 5.6219 %
|
||
|
||
||T1||/||T2|| : 4.0973
|
||
|
||
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 | 17 | | 0.963863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063836 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049510 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.117305 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.067245 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.052355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.194297
|
||
|
||
Printed all double excitations greater than 0.047421
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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= 0.599545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1278036216 3.4777134499
|
||
2 0.2943184395 8.0088121376
|
||
3 0.5229036669 14.2289325841
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.069183987199310
|
||
@@ 6 2 -108.902669169253826
|
||
@@ 6 3 -108.674083941891240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2171 % / 1.0373 %
|
||
|
||
||T1||/||T2|| : 8.8723
|
||
|
||
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 | 17 | | 0.983099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023382 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023311 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.040146 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198742
|
||
|
||
|
||
Printed all double excitations greater than 0.022400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1374 % / 0.8905 %
|
||
|
||
||T1||/||T2|| : 9.8124
|
||
|
||
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 | 33 | | 0.921860 |
|
||
| 5 2 | 2 1 | 34 | | 0.336043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.023509 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.027632 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.021507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198969
|
||
|
||
|
||
Printed all double excitations greater than 0.020277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.4071 %
|
||
|
||
Double Excitation Contribution (+/-): 10.8360 % / 69.7568 %
|
||
|
||
||T1||/||T2|| : 0.4907
|
||
|
||
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 | 69 | | -0.143727 |
|
||
| 5 2 | 2 1 | 34 | | 0.097257 |
|
||
| 6 1 | 1 1 | 1 | | -0.384754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.564293 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.300565 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.548803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
|
||
Printed all single excitations greater than 0.088107
|
||
|
||
|
||
Printed all double excitations greater than 0.179547
|
||
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= 0.522904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130600 3.553817
|
||
2 0.297233 8.088122
|
||
3 0.527797 14.362093
|
||
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= 0.527797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130435 3.549329
|
||
2 0.297058 8.083368
|
||
3 0.527503 14.354081
|
||
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= 0.527503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130445 3.549592
|
||
2 0.297068 8.083639
|
||
3 0.527520 14.354555
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.669467386134698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2152 % / 1.0456 %
|
||
|
||
||T1||/||T2|| : 8.8493
|
||
|
||
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 | 17 | | 0.982891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023162 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023324 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.040605 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198735
|
||
|
||
|
||
Printed all double excitations greater than 0.022458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1365 % / 0.8867 %
|
||
|
||
||T1||/||T2|| : 9.8350
|
||
|
||
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 | 33 | | 0.921042 |
|
||
| 5 2 | 2 1 | 34 | | 0.338047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.023332 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.027388 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.021346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198974
|
||
|
||
|
||
Printed all double excitations greater than 0.020231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.5966 %
|
||
|
||
Double Excitation Contribution (+/-): 10.2640 % / 68.1394 %
|
||
|
||
||T1||/||T2|| : 0.5248
|
||
|
||
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 | 69 | | -0.145180 |
|
||
| 5 2 | 2 1 | 34 | | 0.103332 |
|
||
| 6 1 | 1 1 | 1 | | -0.410059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.550781 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.292521 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.549190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
|
||
Printed all single excitations greater than 0.092944
|
||
|
||
|
||
Printed all double excitations greater than 0.177091
|
||
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= 0.297068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136906 3.725403
|
||
2 0.303999 8.272241
|
||
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= 0.303999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136744 3.721005
|
||
2 0.303824 8.267477
|
||
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= 0.303824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136748 3.721111
|
||
2 0.303828 8.267592
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.893159191060377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2102 % / 1.0612 %
|
||
|
||
||T1||/||T2|| : 8.8123
|
||
|
||
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 | 17 | | 0.982399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.022597 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023324 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.041475 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198725
|
||
|
||
|
||
Printed all double excitations greater than 0.022551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1344 % / 0.8770 %
|
||
|
||
||T1||/||T2|| : 9.8931
|
||
|
||
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 | 33 | | 0.919025 |
|
||
| 5 2 | 2 1 | 34 | | 0.342849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.022868 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.026776 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.020922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198986
|
||
|
||
|
||
Printed all double excitations greater than 0.020114
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140241 3.816151
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140179 3.814469
|
||
|
||
Converged root to diff. 0.000062 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.056808461705515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2070 % / 1.0663 %
|
||
|
||
||T1||/||T2|| : 8.8054
|
||
|
||
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 | 17 | | 0.982139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023303 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.022655 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.041799 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.024076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022568
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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= 0.592176
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1664666071 4.5297868041
|
||
2 0.3331136469 9.0644834323
|
||
3 0.5254099406 14.2971317618
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.030521001660517
|
||
@@ 7 2 -108.863873961832567
|
||
@@ 7 3 -108.671577668149581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6042 %
|
||
|
||
Double Excitation Contribution : 5.3958 %
|
||
|
||
||T1||/||T2|| : 4.1873
|
||
|
||
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 | 17 | | 0.965638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064396 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049924 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.063200 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.111275 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.050936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.194529
|
||
|
||
Printed all double excitations greater than 0.046458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6099 %
|
||
|
||
Double Excitation Contribution : 4.3901 %
|
||
|
||
||T1||/||T2|| : 4.6667
|
||
|
||
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 | 41 | | 0.920918 |
|
||
| 5 3 | 2 1 | 42 | | 0.300100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.048590 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.075191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195561
|
||
|
||
Printed all double excitations greater than 0.041905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1377 %
|
||
|
||
Double Excitation Contribution : 64.8623 %
|
||
|
||
||T1||/||T2|| : 0.7360
|
||
|
||
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 | | -0.559403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.238556 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.596639 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.393499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9384
|
||
|
||
Printed all single excitations greater than 0.118554
|
||
|
||
Printed all double excitations greater than 0.161074
|
||
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= 0.525410
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.169149 4.602791
|
||
2 0.336079 9.145183
|
||
3 0.529115 14.397949
|
||
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= 0.529115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.169011 4.599019
|
||
2 0.335925 9.140994
|
||
3 0.528920 14.392634
|
||
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= 0.528920
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.169018 4.599210
|
||
2 0.335933 9.141208
|
||
3 0.528931 14.392952
|
||
|
||
Converged root to diff. -0.000012 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.668056355686943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5477 %
|
||
|
||
Double Excitation Contribution : 5.4523 %
|
||
|
||
||T1||/||T2|| : 4.1642
|
||
|
||
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 | 17 | | 0.965229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064341 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049865 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.064215 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.112726 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.051264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.194471
|
||
|
||
Printed all double excitations greater than 0.046700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6214 %
|
||
|
||
Double Excitation Contribution : 4.3786 %
|
||
|
||
||T1||/||T2|| : 4.6732
|
||
|
||
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 | 41 | | 0.920287 |
|
||
| 5 3 | 2 1 | 42 | | 0.301842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.048324 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.074493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.195572
|
||
|
||
Printed all double excitations greater than 0.041850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.8906 %
|
||
|
||
Double Excitation Contribution : 64.1094 %
|
||
|
||
||T1||/||T2|| : 0.7482
|
||
|
||
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 | | -0.564938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.234668 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.592300 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.392925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9378
|
||
|
||
Printed all single excitations greater than 0.119818
|
||
|
||
Printed all double excitations greater than 0.160137
|
||
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= 0.335933
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175208 4.767661
|
||
2 0.342950 9.332145
|
||
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= 0.342950
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175017 4.762452
|
||
2 0.342731 9.326174
|
||
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= 0.342731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175023 4.762609
|
||
2 0.342737 9.326355
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.854250371852658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4333 %
|
||
|
||
Double Excitation Contribution : 5.5667 %
|
||
|
||
||T1||/||T2|| : 4.1187
|
||
|
||
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 | 17 | | 0.964349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064105 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049683 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.066232 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.115730 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.051979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194354
|
||
|
||
Printed all double excitations greater than 0.047188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6494 %
|
||
|
||
Double Excitation Contribution : 4.3506 %
|
||
|
||
||T1||/||T2|| : 4.6889
|
||
|
||
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 | 41 | | 0.918793 |
|
||
| 5 3 | 2 1 | 42 | | 0.305933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.047647 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.072774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.195601
|
||
|
||
Printed all double excitations greater than 0.041716
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179138 4.874583
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.179138
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179048 4.872134
|
||
|
||
Converged root to diff. 0.000090 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.017939969748014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3781 %
|
||
|
||
Double Excitation Contribution : 5.6219 %
|
||
|
||
||T1||/||T2|| : 4.0973
|
||
|
||
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 | 17 | | 0.963863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063836 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049510 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.067245 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.117305 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.052355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.194297
|
||
|
||
Printed all double excitations greater than 0.047421
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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= 0.599545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1278036216 3.4777134499
|
||
2 0.2943184395 8.0088121376
|
||
3 0.5229036669 14.2289325841
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.069183987199310
|
||
@@ 7 2 -108.902669169253841
|
||
@@ 7 3 -108.674083941891240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2171 % / 1.0373 %
|
||
|
||
||T1||/||T2|| : 8.8723
|
||
|
||
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 | 17 | | 0.983099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023382 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023311 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.040146 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198742
|
||
|
||
|
||
Printed all double excitations greater than 0.022400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1374 % / 0.8905 %
|
||
|
||
||T1||/||T2|| : 9.8124
|
||
|
||
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 | 41 | | 0.921860 |
|
||
| 5 3 | 2 1 | 42 | | 0.336043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.023509 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.027632 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.021507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198969
|
||
|
||
|
||
Printed all double excitations greater than 0.020277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.4071 %
|
||
|
||
Double Excitation Contribution (+/-): 10.8360 % / 69.7568 %
|
||
|
||
||T1||/||T2|| : 0.4907
|
||
|
||
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 | 69 | | -0.143727 |
|
||
| 5 3 | 2 1 | 42 | | 0.097257 |
|
||
| 7 1 | 1 1 | 1 | | -0.384754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.300565 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.564293 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.548803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
|
||
Printed all single excitations greater than 0.088107
|
||
|
||
|
||
Printed all double excitations greater than 0.179547
|
||
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= 0.522904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130600 3.553817
|
||
2 0.297233 8.088122
|
||
3 0.527797 14.362093
|
||
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= 0.527797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130435 3.549329
|
||
2 0.297058 8.083368
|
||
3 0.527503 14.354081
|
||
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= 0.527503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130445 3.549592
|
||
2 0.297068 8.083639
|
||
3 0.527520 14.354555
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.669467386134698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2152 % / 1.0456 %
|
||
|
||
||T1||/||T2|| : 8.8493
|
||
|
||
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 | 17 | | 0.982891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023162 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023324 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.040605 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198735
|
||
|
||
|
||
Printed all double excitations greater than 0.022458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1365 % / 0.8867 %
|
||
|
||
||T1||/||T2|| : 9.8350
|
||
|
||
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 | 41 | | 0.921042 |
|
||
| 5 3 | 2 1 | 42 | | 0.338047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.023332 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.027388 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.021346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198974
|
||
|
||
|
||
Printed all double excitations greater than 0.020231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.5966 %
|
||
|
||
Double Excitation Contribution (+/-): 10.2640 % / 68.1394 %
|
||
|
||
||T1||/||T2|| : 0.5248
|
||
|
||
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 | 69 | | -0.145180 |
|
||
| 5 3 | 2 1 | 42 | | 0.103332 |
|
||
| 7 1 | 1 1 | 1 | | -0.410059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.292521 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.550781 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.549190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
|
||
Printed all single excitations greater than 0.092944
|
||
|
||
|
||
Printed all double excitations greater than 0.177091
|
||
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= 0.297068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136906 3.725403
|
||
2 0.303999 8.272241
|
||
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= 0.303999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136744 3.721005
|
||
2 0.303824 8.267477
|
||
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= 0.303824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136748 3.721111
|
||
2 0.303828 8.267592
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.893159191060377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2102 % / 1.0612 %
|
||
|
||
||T1||/||T2|| : 8.8123
|
||
|
||
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 | 17 | | 0.982399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.022597 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023324 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.041475 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198725
|
||
|
||
|
||
Printed all double excitations greater than 0.022551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1344 % / 0.8770 %
|
||
|
||
||T1||/||T2|| : 9.8931
|
||
|
||
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 | 41 | | 0.919025 |
|
||
| 5 3 | 2 1 | 42 | | 0.342849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.022868 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.026776 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.020922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198986
|
||
|
||
|
||
Printed all double excitations greater than 0.020114
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140241 3.816151
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140179 3.814469
|
||
|
||
Converged root to diff. 0.000062 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.056808461705529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2070 % / 1.0663 %
|
||
|
||
||T1||/||T2|| : 8.8054
|
||
|
||
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 | 17 | | 0.982139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023303 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.041799 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.022655 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.024076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022568
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
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= 0.696987
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1132709031 3.0822580650
|
||
2 0.1355766150 3.6892273601
|
||
3 0.6526054128 17.7582966259
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.083716705630863
|
||
@@ 8 2 -109.061410993785415
|
||
@@ 8 3 -108.544382195940059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6062 %
|
||
|
||
Double Excitation Contribution : 2.3938 %
|
||
|
||
||T1||/||T2|| : 6.3856
|
||
|
||
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 | 33 | | 0.694856 |
|
||
| 7 2 | 1 1 | 17 | | -0.694856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006544 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006544 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008472 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008472 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.009250 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.007502 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.007425 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.009250 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.007502 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.007425 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011193 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007075 |
|
||
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006291 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.018268 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.008236 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.008752 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010976 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009458 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007046 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.014319 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.014056 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009714 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010976 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012209 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007702 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010689 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007083 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.018268 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.008236 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.008752 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010976 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012209 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007702 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009458 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007046 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010689 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007083 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011193 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007075 |
|
||
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006291 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.014319 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.014056 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009714 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010976 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013095 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007267 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021827 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007677 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006310 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013048 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021827 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.013048 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | 0.006301 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.006195 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007659 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007677 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007972 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007972 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022452 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022452 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013176 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.006193 |
|
||
| 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.006193 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.013176 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007373 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006895 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013095 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007267 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007677 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007677 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006310 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021827 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.013048 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021827 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013048 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.006195 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007659 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | -0.006301 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022452 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007972 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007972 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022452 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.013176 |
|
||
| 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.006193 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013176 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.006193 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007373 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006895 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011193 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.007075 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010976 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008696 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014633 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008733 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | 0.006828 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006397 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010976 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.014746 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.009431 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012209 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007144 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007392 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008239 |
|
||
| 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006291 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.007702 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.010000 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013402 |
|
||
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | 0.006340 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011193 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.007075 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010976 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.010000 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008733 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013402 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008696 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010976 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.014746 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.009431 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012209 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007144 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007392 |
|
||
| 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006291 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.007702 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014633 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | 0.006397 |
|
||
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | -0.006340 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008239 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | -0.006828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.197592
|
||
|
||
Printed all double excitations greater than 0.006189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2277 %
|
||
|
||
Double Excitation Contribution : 3.7723 %
|
||
|
||
||T1||/||T2|| : 5.0507
|
||
|
||
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 | 33 | | 0.690818 |
|
||
| 7 2 | 1 1 | 17 | | 0.690818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.043224 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.070283 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.043224 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.070283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.196191
|
||
|
||
Printed all double excitations greater than 0.038845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.9360 %
|
||
|
||
Double Excitation Contribution : 23.0640 %
|
||
|
||
||T1||/||T2|| : 1.8264
|
||
|
||
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 | 34 | | 0.614092 |
|
||
| 7 2 | 2 1 | 18 | | 0.614092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.140890 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.122792 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.140890 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.122792 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.185868 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.108567 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.108567 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.185868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.175426
|
||
|
||
Printed all double excitations greater than 0.096050
|
||
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= 0.652605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117426 3.195331
|
||
2 0.139448 3.794586
|
||
3 0.654508 17.810069
|
||
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= 0.654508
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117260 3.190801
|
||
2 0.139292 3.790342
|
||
3 0.654428 17.807889
|
||
|
||
Converged root to diff. 0.000080 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.542559700249512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5752 %
|
||
|
||
Double Excitation Contribution : 2.4248 %
|
||
|
||
||T1||/||T2|| : 6.3436
|
||
|
||
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 | 33 | | 0.694639 |
|
||
| 7 2 | 1 1 | 17 | | -0.694639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006573 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006573 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008580 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008580 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.009327 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.007559 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.007494 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.009327 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.007559 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.007494 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011204 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007079 |
|
||
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006299 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.019267 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.008908 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009253 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010947 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009541 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007082 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.015119 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.014658 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.010160 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010947 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012220 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007704 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010812 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007125 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.019267 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.008908 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009253 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010947 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012220 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007704 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009541 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007082 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010812 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007125 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011204 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007079 |
|
||
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006299 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.015119 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.014658 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.010160 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010947 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013116 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007274 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021844 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007695 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006321 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013059 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021844 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.013059 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | 0.006301 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007616 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007695 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008040 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008040 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022466 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022466 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013186 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.013186 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007386 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006906 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013116 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007274 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007695 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007695 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006321 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021844 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.013059 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021844 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013059 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007616 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | -0.006301 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022466 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008040 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008040 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022466 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.013186 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013186 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007386 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006906 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011204 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.007079 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010947 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008692 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014709 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008735 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | 0.006851 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006393 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010947 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.014327 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.009215 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012220 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007123 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007388 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008252 |
|
||
| 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006299 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.007704 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.010623 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013438 |
|
||
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | 0.006354 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011204 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.007079 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010947 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.010623 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008735 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013438 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008692 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010947 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.014327 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.009215 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012220 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007123 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007388 |
|
||
| 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006299 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.007704 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014709 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | 0.006393 |
|
||
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | -0.006354 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008252 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | -0.006851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.197560
|
||
|
||
Printed all double excitations greater than 0.006229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1889 %
|
||
|
||
Double Excitation Contribution : 3.8111 %
|
||
|
||
||T1||/||T2|| : 5.0239
|
||
|
||
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 | 33 | | 0.690580 |
|
||
| 7 2 | 1 1 | 17 | | 0.690580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.043194 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.070127 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.043194 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.070127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196152
|
||
|
||
Printed all double excitations greater than 0.039044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.1568 %
|
||
|
||
Double Excitation Contribution : 22.8432 %
|
||
|
||
||T1||/||T2|| : 1.8378
|
||
|
||
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 | 34 | | 0.614869 |
|
||
| 7 2 | 2 1 | 18 | | 0.614869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.140896 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.122373 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.140896 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.122373 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.184945 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.107528 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.107528 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.184945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.175678
|
||
|
||
Printed all double excitations greater than 0.095589
|
||
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= 0.139292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146378 3.983149
|
||
2 0.167013 4.544665
|
||
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= 0.167013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145348 3.955134
|
||
2 0.166016 4.517527
|
||
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= 0.166016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145385 3.956114
|
||
2 0.166051 4.518477
|
||
|
||
Converged root to diff. -0.000035 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.030936613216170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3072 %
|
||
|
||
Double Excitation Contribution : 2.6928 %
|
||
|
||
||T1||/||T2|| : 6.0114
|
||
|
||
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 | 33 | | 0.692862 |
|
||
| 7 2 | 1 1 | 17 | | -0.692862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006845 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006845 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.006642 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.009370 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.006642 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.009370 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.009933 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.008025 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.007999 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.009933 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.008025 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.007999 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011243 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007097 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.025981 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013292 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012608 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010770 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010060 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007312 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.020379 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.018564 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013109 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010770 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012251 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007702 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011651 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007414 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.025981 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013292 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012608 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010770 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012251 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007702 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010060 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007312 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011651 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007414 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011243 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007097 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.020379 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.018564 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013109 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010770 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013234 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007326 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021898 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007782 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013117 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021898 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.013117 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007290 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007782 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008442 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008442 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022503 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022503 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013235 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.013235 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007437 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006973 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013234 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007326 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007782 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007782 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021898 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.013117 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021898 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013117 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007290 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022503 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008442 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008442 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022503 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.013235 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013235 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007437 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006973 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011243 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.007097 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010770 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.009941 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009429 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008626 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015125 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008728 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | 0.006943 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010770 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.011286 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.007595 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012251 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006940 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007340 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008327 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.007702 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.014701 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013534 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011243 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.007097 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010770 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.014701 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008728 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013534 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008626 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010770 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.011286 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.007595 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012251 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006940 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007340 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.007702 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.009941 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009429 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015125 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008327 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | -0.006943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.197289
|
||
|
||
Printed all double excitations greater than 0.006564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8830 %
|
||
|
||
Double Excitation Contribution : 4.1170 %
|
||
|
||
||T1||/||T2|| : 4.8259
|
||
|
||
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 | 33 | | 0.688688 |
|
||
| 7 2 | 1 1 | 17 | | 0.688688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.042498 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.068444 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.042498 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.068444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.195840
|
||
|
||
Printed all double excitations greater than 0.040581
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.145385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146155 3.977088
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.146155
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146126 3.976298
|
||
|
||
Converged root to diff. 0.000029 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.050861344660888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2989 %
|
||
|
||
Double Excitation Contribution : 2.7011 %
|
||
|
||
||T1||/||T2|| : 6.0019
|
||
|
||
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 | 33 | | 0.692808 |
|
||
| 7 2 | 1 1 | 17 | | -0.692808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006853 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006853 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.006676 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.009392 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.006676 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.009392 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.009951 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.008038 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.008013 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.009951 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.008038 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.008013 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011242 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007097 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.026148 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013405 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012695 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010766 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010071 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007317 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.020512 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.018663 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013186 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010766 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012250 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007702 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011670 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007422 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.026148 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013405 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012695 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010766 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012250 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007702 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010071 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007317 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011670 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007422 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011242 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007097 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.020512 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.018663 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013186 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010766 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013236 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007328 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021897 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007784 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013118 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021897 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.013118 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007281 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007784 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008451 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008451 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022502 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022502 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013236 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.013236 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007440 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006973 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013236 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007328 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007784 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007784 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021897 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.013118 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021897 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013118 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007281 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022502 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008451 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008451 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022502 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.013236 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013236 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007440 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006973 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011242 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.007097 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010766 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.010130 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009550 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008623 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015132 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008727 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | 0.006943 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010766 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.011202 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.007548 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012250 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006934 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007337 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008329 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.007702 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.014808 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013533 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011242 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.007097 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010766 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.014808 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008727 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013533 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008623 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010766 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.011202 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.007548 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012250 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006934 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007337 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.007702 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.010130 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009550 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015132 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008329 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | -0.006943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.197280
|
||
|
||
Printed all double excitations greater than 0.006574
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
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= 0.698575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0839810364 2.2852402465
|
||
2 0.1133280116 3.0838120646
|
||
3 0.6089724853 16.5709842713
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.113006572414136
|
||
@@ 8 2 -109.083659597196487
|
||
@@ 8 3 -108.588015123446354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1136 % / 0.5514 %
|
||
|
||
||T1||/||T2|| : 12.2224
|
||
|
||
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 | 33 | | 0.698729 |
|
||
| 7 2 | 1 1 | 17 | | 0.698729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003713 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003713 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.004250 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.005090 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.004250 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.005090 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005801 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004391 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004428 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005801 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004391 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004428 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.003671 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.003694 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005590 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003803 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.011590 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006211 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005859 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.003671 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.003694 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005590 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003803 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006376 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.011590 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004239 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006211 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003883 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005859 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006688 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003674 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011434 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004165 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003489 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003499 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006710 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005512 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004101 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003735 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003411 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003679 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003745 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.006038 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014572 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003746 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005223 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004114 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.004339 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003534 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004733 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005325 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003464 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011395 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006604 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003813 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003327 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006688 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003674 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003499 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003745 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005512 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004101 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011434 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006710 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003411 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003679 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003735 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004165 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003489 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011395 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005223 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.004339 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004114 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003464 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004733 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003534 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005325 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006604 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006038 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014572 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003746 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003813 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003327 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005613 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005745 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003674 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007214 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004308 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.003559 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | -0.003286 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005749 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.005519 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004331 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006302 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003632 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003797 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004260 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | 0.003876 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.006355 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003981 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005613 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005745 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003674 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003883 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005749 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.006355 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004308 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003981 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005519 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004331 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006302 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003632 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003797 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | -0.003876 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006376 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004239 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007214 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | -0.003286 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004260 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.003559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199334
|
||
|
||
|
||
Printed all double excitations greater than 0.003262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1310 % / 1.0102 %
|
||
|
||
||T1||/||T2|| : 9.3074
|
||
|
||
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 | 33 | | -0.698692 |
|
||
| 7 2 | 1 1 | 17 | | 0.698692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.023248 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.035952 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.023248 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.035952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198856
|
||
|
||
|
||
Printed all double excitations greater than 0.021365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8073 % / 96.2957 %
|
||
|
||
||T1||/||T2|| : 0.1727
|
||
|
||
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 | 49 | | 0.039482 |
|
||
| 6 3 | 2 1 | 34 | | -0.060277 |
|
||
| 7 2 | 2 1 | 18 | | -0.060277 |
|
||
| 8 1 | 1 2 | 9 | | -0.129587 |
|
||
| 8 1 | 2 2 | 10 | | 0.043953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.672394 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.672394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.034041
|
||
|
||
|
||
Printed all double excitations greater than 0.197082
|
||
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= 0.608972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.089262 2.428938
|
||
2 0.118840 3.233808
|
||
3 0.614154 16.711977
|
||
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= 0.614154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.088992 2.421587
|
||
2 0.118555 3.226038
|
||
3 0.613868 16.704189
|
||
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= 0.613868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.089006 2.421989
|
||
2 0.118570 3.226457
|
||
3 0.613883 16.704607
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.583104580941935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3315 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1117 % / 0.5568 %
|
||
|
||
||T1||/||T2|| : 12.1900
|
||
|
||
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 | 33 | | 0.698529 |
|
||
| 7 2 | 1 1 | 17 | | 0.698529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003747 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003747 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.004365 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.005164 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.004365 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.005164 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005862 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004435 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004473 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005862 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004435 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004473 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.004129 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004028 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005622 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003815 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.011978 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006503 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006075 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.004129 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004028 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005622 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003815 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006125 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.011978 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004144 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006503 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003793 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006075 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006700 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003679 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011425 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004180 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003488 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003514 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006714 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005517 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004106 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003740 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003414 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003647 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003744 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.005691 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014575 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003752 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005283 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004149 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.004361 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003539 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004521 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005321 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003466 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011383 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006605 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003820 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003335 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006700 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003679 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003514 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003744 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005517 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004106 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011425 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006714 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003414 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003647 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003740 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004180 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003488 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011383 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005283 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.004361 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004149 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003466 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004521 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003539 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005321 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006605 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.005691 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014575 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003752 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003820 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003335 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005614 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005747 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003676 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007210 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004291 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.003560 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | -0.003279 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005738 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.005230 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004183 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006302 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003612 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003787 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004267 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | 0.003877 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005857 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003983 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005614 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005747 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003676 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003793 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005738 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005857 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004291 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003983 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005230 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004183 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006302 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003612 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003787 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | -0.003877 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006125 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004144 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007210 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | -0.003279 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004267 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.003560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.199330
|
||
|
||
|
||
Printed all double excitations greater than 0.003270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8577 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1292 % / 1.0131 %
|
||
|
||
||T1||/||T2|| : 9.3030
|
||
|
||
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 | 33 | | -0.698513 |
|
||
| 7 2 | 1 1 | 17 | | 0.698513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.023003 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.035708 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.023003 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.035708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198854
|
||
|
||
|
||
Printed all double excitations greater than 0.021375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8023 % / 96.1681 %
|
||
|
||
||T1||/||T2|| : 0.1768
|
||
|
||
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 | 49 | | 0.040511 |
|
||
| 6 3 | 2 1 | 34 | | -0.063299 |
|
||
| 7 2 | 2 1 | 18 | | -0.063299 |
|
||
| 8 1 | 1 2 | 9 | | -0.131321 |
|
||
| 8 1 | 2 2 | 10 | | 0.044161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.671602 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.671602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.034811
|
||
|
||
|
||
Printed all double excitations greater than 0.196947
|
||
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= 0.118570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106530 2.898836
|
||
2 0.137416 3.739271
|
||
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= 0.137416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106084 2.886681
|
||
2 0.136918 3.725732
|
||
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= 0.136918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106095 2.886999
|
||
2 0.136931 3.726075
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.060056875122925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1054 % / 0.5754 %
|
||
|
||
||T1||/||T2|| : 12.0777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.697786 |
|
||
| 7 2 | 1 1 | 17 | | 0.697786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003888 |
|
||
| 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003306 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003888 |
|
||
| 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003306 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.004759 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.005410 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.004759 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.005410 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.006079 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004594 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004631 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.006079 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004594 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004631 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005572 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005073 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003777 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005691 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003840 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013131 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007389 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006740 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005572 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005073 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003777 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005691 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003840 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005255 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013131 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003823 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007389 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003440 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006740 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006728 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003695 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011346 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004204 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003448 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003557 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006716 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005521 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004121 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003747 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003410 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003525 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003718 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.004476 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014480 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003749 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005477 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004241 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.004439 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003545 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003751 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005289 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003467 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011296 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006596 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003836 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003351 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006728 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003695 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003557 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003718 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005521 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004121 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011346 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006716 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003410 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003525 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003747 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004204 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003448 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011296 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005477 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.004439 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004241 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003467 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003751 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003545 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005289 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006596 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.004476 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014480 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003749 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003836 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003351 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005595 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005731 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003678 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004289 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003754 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007128 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004208 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.003528 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005709 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004219 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003642 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006275 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003526 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003731 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004279 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | 0.003870 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004230 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004073 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003947 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005595 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005731 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003678 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003440 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005709 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004230 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004073 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004208 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003947 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004219 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003642 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006275 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003526 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003731 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | -0.003870 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005255 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004289 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003823 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003754 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007128 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004279 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.003528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.003301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1231 % / 1.0173 %
|
||
|
||
||T1||/||T2|| : 9.3107
|
||
|
||
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 | 33 | | -0.697870 |
|
||
| 7 2 | 1 1 | 17 | | 0.697870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.021924 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.034566 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.021924 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.034566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198856
|
||
|
||
|
||
Printed all double excitations greater than 0.021358
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.106095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106823 2.906806
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.106823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106807 2.906359
|
||
|
||
Converged root to diff. 0.000016 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.090180874888077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1052 % / 0.5762 %
|
||
|
||
||T1||/||T2|| : 12.0728
|
||
|
||
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 | 33 | | 0.697756 |
|
||
| 7 2 | 1 1 | 17 | | 0.697756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003895 |
|
||
| 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003311 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003895 |
|
||
| 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003311 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.004775 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.005424 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.004775 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.005424 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.006088 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004604 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004638 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.006088 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004604 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004638 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005624 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005119 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003808 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005690 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003840 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013170 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007427 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006766 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005624 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005119 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003808 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005690 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003840 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005225 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013170 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003815 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007427 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003422 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006766 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006728 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003696 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011342 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004202 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003444 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003559 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006715 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005521 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004122 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003747 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003409 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003522 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003718 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.004429 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014469 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003746 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005487 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004240 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.004445 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003546 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003724 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005288 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003467 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011292 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006596 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003837 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003350 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006728 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003696 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003559 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003718 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005521 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004122 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011342 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006715 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003409 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003522 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003747 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004202 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003444 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011292 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005487 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.004445 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004240 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003467 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003724 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003546 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005288 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006596 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.004429 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014469 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003746 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003837 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003350 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005593 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005729 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003678 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004348 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003795 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007118 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004203 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.003523 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005709 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004183 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003621 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006273 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003521 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003728 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004279 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | 0.003870 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004168 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004115 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003942 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005593 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005729 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003678 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003422 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005709 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004168 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004115 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004203 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003942 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004183 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003621 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006273 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003521 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003728 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | -0.003870 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005225 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004348 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003815 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003795 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007118 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004279 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.003523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.003302
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.6393106390
|
||
Total MP2 energy: -109.2482346430
|
||
Total CC2 energy: -109.2942887799
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5402235 | 14.70023 | 118565.347 | 91.99 |
|
||
| ^1Ag | 2 | 0.6176818 | 16.80798 | 135565.478 | 84.47 |
|
||
| ^1Ag | 3 | 0.6343488 | 17.26151 | 139223.467 | 88.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5195430 | 14.13749 | 114026.516 | 96.99 |
|
||
| ^3Ag | 2 | 0.5744678 | 15.63206 | 126081.108 | 95.76 |
|
||
| ^3Ag | 3 | 0.6271000 | 17.06426 | 137632.531 | 96.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4509536 | 12.27107 | 98972.865 | 79.07 |
|
||
| ^1B3u | 2 | 0.5720107 | 15.56520 | 125541.829 | 95.27 |
|
||
| ^1B3u | 3 | 0.6277612 | 17.08225 | 137777.654 | 92.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3921097 | 10.66985 | 86058.127 | 95.35 |
|
||
| ^3B3u | 2 | 0.5548673 | 15.09871 | 121779.303 | 98.53 |
|
||
| ^3B3u | 3 | 0.6176604 | 16.80740 | 135560.793 | 96.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4509536 | 12.27107 | 98972.865 | 79.07 |
|
||
| ^1B2u | 2 | 0.5720107 | 15.56520 | 125541.829 | 95.27 |
|
||
| ^1B2u | 3 | 0.6277612 | 17.08225 | 137777.654 | 92.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3921097 | 10.66985 | 86058.127 | 95.35 |
|
||
| ^3B2u | 2 | 0.5548673 | 15.09871 | 121779.303 | 98.53 |
|
||
| ^3B2u | 3 | 0.6176604 | 16.80740 | 135560.793 | 96.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6343487 | 17.26151 | 139223.451 | 83.34 |
|
||
| ^1B1g | 2 | 0.6417187 | 17.46205 | 140840.978 | 84.72 |
|
||
| ^1B1g | 3 | 0.8808207 | 23.96835 | 193317.795 | 18.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6345048 | 17.26575 | 139257.700 | 95.92 |
|
||
| ^3B1g | 2 | 0.6411893 | 17.44765 | 140724.790 | 95.12 |
|
||
| ^3B1g | 3 | 0.8809339 | 23.97143 | 193342.632 | 45.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2721283 | 7.40499 | 59725.268 | 96.79 |
|
||
| ^1B1u | 2 | 0.3523180 | 9.58706 | 77324.853 | 95.83 |
|
||
| ^1B1u | 3 | 0.5007499 | 13.62610 | 109901.896 | 93.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1551201 | 4.22103 | 34044.923 | 99.28 |
|
||
| ^3B1u | 2 | 0.2012692 | 5.47681 | 44173.484 | 99.24 |
|
||
| ^3B1u | 3 | 0.3673583 | 9.99633 | 80625.823 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2361761 | 6.42668 | 51834.659 | 93.62 |
|
||
| ^1B2g | 2 | 0.4438601 | 12.07805 | 97416.030 | 97.09 |
|
||
| ^1B2g | 3 | 0.6471830 | 17.61075 | 142040.258 | 92.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2020708 | 5.49863 | 44349.420 | 98.23 |
|
||
| ^3B2g | 2 | 0.4006220 | 10.90148 | 87926.370 | 99.19 |
|
||
| ^3B2g | 3 | 0.6403831 | 17.42571 | 140547.853 | 97.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2361761 | 6.42668 | 51834.659 | 93.62 |
|
||
| ^1B3g | 2 | 0.4438601 | 12.07805 | 97416.030 | 97.09 |
|
||
| ^1B3g | 3 | 0.6471830 | 17.61075 | 142040.258 | 92.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2020708 | 5.49863 | 44349.420 | 98.23 |
|
||
| ^3B3g | 2 | 0.4006220 | 10.90148 | 87926.370 | 99.19 |
|
||
| ^3B3g | 3 | 0.6403831 | 17.42571 | 140547.853 | 97.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2427067 | 6.60438 | 53267.954 | 97.32 |
|
||
| ^1Au | 2 | 0.2721285 | 7.40499 | 59725.293 | 96.79 |
|
||
| ^1Au | 3 | 0.7505366 | 20.42314 | 164723.736 | 93.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2012679 | 5.47678 | 44173.193 | 99.24 |
|
||
| ^3Au | 2 | 0.2399055 | 6.52816 | 52653.179 | 99.01 |
|
||
| ^3Au | 3 | 0.7475753 | 20.34256 | 164073.810 | 98.05 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7540653069
|
||
2 ^1Ag -108.6766070081
|
||
3 ^1Ag -108.6599399854
|
||
1 ^3Ag -108.7747457423
|
||
2 ^3Ag -108.7198209780
|
||
3 ^3Ag -108.6671888215
|
||
1 ^1B3u -108.8433352215
|
||
2 ^1B3u -108.7222781129
|
||
3 ^1B3u -108.6665275917
|
||
1 ^3B3u -108.9021790970
|
||
2 ^3B3u -108.7394214444
|
||
3 ^3B3u -108.6766283541
|
||
1 ^1B2u -108.8433352215
|
||
2 ^1B2u -108.7222781129
|
||
3 ^1B2u -108.6665275917
|
||
1 ^3B2u -108.9021790970
|
||
2 ^3B2u -108.7394214444
|
||
3 ^3B2u -108.6766283541
|
||
1 ^1B1g -108.6599400567
|
||
2 ^1B1g -108.6525700594
|
||
3 ^1B1g -108.4134680891
|
||
1 ^3B1g -108.6597840063
|
||
2 ^3B1g -108.6530994541
|
||
3 ^3B1g -108.4133549234
|
||
1 ^1B1u -109.0221604342
|
||
2 ^1B1u -108.9419708242
|
||
3 ^1B1u -108.7935388929
|
||
1 ^3B1u -109.1391686942
|
||
2 ^3B1u -109.0930195747
|
||
3 ^3B1u -108.9269304949
|
||
1 ^1B2g -109.0581126943
|
||
2 ^1B2g -108.8504286833
|
||
3 ^1B2g -108.6471057403
|
||
1 ^3B2g -109.0922179522
|
||
2 ^3B2g -108.8936667569
|
||
3 ^3B2g -108.6539056345
|
||
1 ^1B3g -109.0581126943
|
||
2 ^1B3g -108.8504286833
|
||
3 ^1B3g -108.6471057403
|
||
1 ^3B3g -109.0922179522
|
||
2 ^3B3g -108.8936667569
|
||
3 ^3B3g -108.6539056345
|
||
1 ^1Au -109.0515821216
|
||
2 ^1Au -109.0221603212
|
||
3 ^1Au -108.5437522093
|
||
1 ^3Au -109.0930209004
|
||
2 ^3Au -109.0543832411
|
||
3 ^3Au -108.5467134893
|
||
|
||
|
||
Total SCF energy: -108.6393106390
|
||
Total RSTAR energy: -109.2942887799
|
||
Total CCSD energy: -109.1415759115
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2880913 | 7.83936 | 63228.730 | 1.27 |
|
||
| ^1Ag | 2 | 0.4199229 | 11.42668 | 92162.415 | 11.56 |
|
||
| ^1Ag | 3 | 0.4273266 | 11.62815 | 93787.351 | 0.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4761939 | 12.95789 | 104512.475 | 14.30 |
|
||
| ^3Ag | 2 | 0.5163409 | 14.05035 | 113323.729 | 32.10 |
|
||
| ^3Ag | 3 | 0.5248728 | 14.28252 | 115196.272 | 98.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3750296 | 10.20507 | 82309.483 | 28.57 |
|
||
| ^1B3u | 2 | 0.4771838 | 12.98483 | 104729.744 | 23.26 |
|
||
| ^1B3u | 3 | 0.5035155 | 13.70135 | 110508.887 | 47.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3564582 | 9.69972 | 78233.529 | 5.16 |
|
||
| ^3B3u | 2 | 0.3692252 | 10.04713 | 81035.567 | 86.50 |
|
||
| ^3B3u | 3 | 0.4260332 | 11.59295 | 93503.476 | 48.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3750296 | 10.20507 | 82309.483 | 28.57 |
|
||
| ^1B2u | 2 | 0.4771838 | 12.98483 | 104729.744 | 23.26 |
|
||
| ^1B2u | 3 | 0.5035155 | 13.70135 | 110508.887 | 47.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3564582 | 9.69972 | 78233.529 | 5.16 |
|
||
| ^3B2u | 2 | 0.3692252 | 10.04713 | 81035.567 | 86.50 |
|
||
| ^3B2u | 3 | 0.4260332 | 11.59295 | 93503.476 | 48.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3491434 | 9.50067 | 76628.108 | 0.03 |
|
||
| ^1B1g | 2 | 0.4199227 | 11.42668 | 92162.374 | 6.64 |
|
||
| ^1B1g | 3 | 0.4273264 | 11.62814 | 93787.305 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2870487 | 7.81099 | 62999.898 | 0.30 |
|
||
| ^3B1g | 2 | 0.3467558 | 9.43571 | 76104.110 | 1.19 |
|
||
| ^3B1g | 3 | 0.4430633 | 12.05637 | 97241.155 | 15.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1890348 | 5.14390 | 41488.332 | 95.00 |
|
||
| ^1B1u | 2 | 0.3049998 | 8.29947 | 66939.720 | 95.32 |
|
||
| ^1B1u | 3 | 0.5398447 | 14.68992 | 118482.216 | 93.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0455365 | 1.23911 | 9994.115 | 99.41 |
|
||
| ^3B1u | 2 | 0.1128692 | 3.07133 | 24771.930 | 99.29 |
|
||
| ^3B1u | 3 | 0.3174745 | 8.63892 | 69677.600 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1909679 | 5.19650 | 41912.602 | 94.56 |
|
||
| ^1B2g | 2 | 0.3652061 | 9.93776 | 80153.478 | 95.91 |
|
||
| ^1B2g | 3 | 0.5921756 | 16.11392 | 129967.521 | 61.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1476925 | 4.01892 | 32414.746 | 98.79 |
|
||
| ^3B2g | 2 | 0.3185727 | 8.66880 | 69918.616 | 99.06 |
|
||
| ^3B2g | 3 | 0.5995455 | 16.31446 | 131585.018 | 93.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1909679 | 5.19650 | 41912.602 | 94.56 |
|
||
| ^1B3g | 2 | 0.3652061 | 9.93776 | 80153.478 | 95.91 |
|
||
| ^1B3g | 3 | 0.5921756 | 16.11392 | 129967.521 | 61.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1476925 | 4.01892 | 32414.746 | 98.79 |
|
||
| ^3B3g | 2 | 0.3185727 | 8.66880 | 69918.616 | 99.06 |
|
||
| ^3B3g | 3 | 0.5995455 | 16.31446 | 131585.018 | 93.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1662277 | 4.52328 | 36482.755 | 96.56 |
|
||
| ^1Au | 2 | 0.1890351 | 5.14391 | 41488.398 | 95.00 |
|
||
| ^1Au | 3 | 0.6969865 | 18.96597 | 152970.863 | 85.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1128688 | 3.07132 | 24771.839 | 99.29 |
|
||
| ^3Au | 2 | 0.1517843 | 4.13026 | 33312.807 | 98.86 |
|
||
| ^3Au | 3 | 0.6985750 | 19.00919 | 153319.488 | 96.06 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8534846177
|
||
2 ^1Ag -108.7216530482
|
||
3 ^1Ag -108.7142492941
|
||
1 ^3Ag -108.6653820344
|
||
2 ^3Ag -108.6252350062
|
||
3 ^3Ag -108.6167030719
|
||
1 ^1B3u -108.7665463094
|
||
2 ^1B3u -108.6643920845
|
||
3 ^1B3u -108.6380603694
|
||
1 ^3B3u -108.7851177199
|
||
2 ^3B3u -108.7723506978
|
||
3 ^3B3u -108.7155427243
|
||
1 ^1B2u -108.7665463094
|
||
2 ^1B2u -108.6643920845
|
||
3 ^1B2u -108.6380603694
|
||
1 ^3B2u -108.7851177199
|
||
2 ^3B2u -108.7723506978
|
||
3 ^3B2u -108.7155427243
|
||
1 ^1B1g -108.7924325572
|
||
2 ^1B1g -108.7216532321
|
||
3 ^1B1g -108.7142495044
|
||
1 ^3B1g -108.8545272531
|
||
2 ^3B1g -108.7948200698
|
||
3 ^3B1g -108.6985126027
|
||
1 ^1B1u -108.9525411589
|
||
2 ^1B1u -108.8365761036
|
||
3 ^1B1u -108.6017312112
|
||
1 ^3B1u -109.0960393705
|
||
2 ^3B1u -109.0287066948
|
||
3 ^3B1u -108.8241014037
|
||
1 ^1B2g -108.9506080424
|
||
2 ^1B2g -108.7763697918
|
||
3 ^1B2g -108.5494003078
|
||
1 ^3B2g -108.9938834587
|
||
2 ^3B2g -108.8230032515
|
||
3 ^3B2g -108.5420304481
|
||
1 ^1B3g -108.9506080424
|
||
2 ^1B3g -108.7763697918
|
||
3 ^1B3g -108.5494003078
|
||
1 ^3B3g -108.9938834587
|
||
2 ^3B3g -108.8230032515
|
||
3 ^3B3g -108.5420304481
|
||
1 ^1Au -108.9753482451
|
||
2 ^1Au -108.9525408606
|
||
3 ^1Au -108.4445893715
|
||
1 ^3Au -109.0287071078
|
||
2 ^3Au -108.9897915940
|
||
3 ^3Au -108.4430009180
|
||
|
||
|
||
Total SCF energy: -108.6393106390
|
||
Total RSTAR energy: -109.1415759115
|
||
Total CC3 energy: -109.1969876088
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2198179 | 5.98155 | 48244.447 | 0.91 |
|
||
| ^1Ag | 2 | 0.3444819 | 9.37383 | 75605.029 | 1.02 |
|
||
| ^1Ag | 3 | 0.3543554 | 9.64250 | 77772.022 | 3.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3863858 | 10.51409 | 84801.871 | 3.29 |
|
||
| ^3Ag | 2 | 0.4251475 | 11.56885 | 93309.079 | 9.11 |
|
||
| ^3Ag | 3 | 0.5006067 | 13.62220 | 109870.470 | 97.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2954251 | 8.03893 | 64838.317 | 10.49 |
|
||
| ^1B3u | 2 | 0.3906596 | 10.63039 | 85739.877 | 2.33 |
|
||
| ^1B3u | 3 | 0.4610144 | 12.54484 | 101180.971 | 47.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2679101 | 7.29020 | 58799.465 | 2.84 |
|
||
| ^3B3u | 2 | 0.3031625 | 8.24947 | 66536.475 | 26.97 |
|
||
| ^3B3u | 3 | 0.3642237 | 9.91103 | 79937.866 | 13.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2954251 | 8.03893 | 64838.317 | 10.49 |
|
||
| ^1B2u | 2 | 0.3906596 | 10.63039 | 85739.877 | 2.33 |
|
||
| ^1B2u | 3 | 0.4610144 | 12.54484 | 101180.971 | 47.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2679101 | 7.29020 | 58799.465 | 2.84 |
|
||
| ^3B2u | 2 | 0.3031625 | 8.24947 | 66536.475 | 26.97 |
|
||
| ^3B2u | 3 | 0.3642237 | 9.91103 | 79937.866 | 13.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2875894 | 7.82571 | 63118.579 | 0.03 |
|
||
| ^1B1g | 2 | 0.3444816 | 9.37382 | 75604.982 | 0.54 |
|
||
| ^1B1g | 3 | 0.3543520 | 9.64241 | 77771.270 | 2.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2226296 | 6.05806 | 48861.556 | 0.27 |
|
||
| ^3B1g | 2 | 0.2736243 | 7.44570 | 60053.602 | 0.84 |
|
||
| ^3B1g | 3 | 0.3690663 | 10.04281 | 81000.692 | 4.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1660522 | 4.51851 | 36444.254 | 95.88 |
|
||
| ^1B1u | 2 | 0.2312802 | 6.29345 | 50760.130 | 96.26 |
|
||
| ^1B1u | 3 | 0.4566666 | 12.42653 | 100226.733 | 92.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0537395 | 1.46233 | 11794.453 | 99.34 |
|
||
| ^3B1u | 2 | 0.1068080 | 2.90639 | 23441.656 | 99.32 |
|
||
| ^3B1u | 3 | 0.3091565 | 8.41258 | 67852.001 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1790476 | 4.87213 | 39296.414 | 94.38 |
|
||
| ^1B2g | 2 | 0.3427372 | 9.32635 | 75222.128 | 95.65 |
|
||
| ^1B2g | 3 | 0.5289313 | 14.39295 | 116086.991 | 35.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1401791 | 3.81447 | 30765.766 | 98.73 |
|
||
| ^3B2g | 2 | 0.3038284 | 8.26759 | 66682.629 | 98.99 |
|
||
| ^3B2g | 3 | 0.5275202 | 14.35456 | 115777.305 | 21.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1790476 | 4.87213 | 39296.414 | 94.38 |
|
||
| ^1B3g | 2 | 0.3427372 | 9.32635 | 75222.128 | 95.65 |
|
||
| ^1B3g | 3 | 0.5289313 | 14.39295 | 116086.991 | 35.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1401791 | 3.81447 | 30765.766 | 98.73 |
|
||
| ^3B3g | 2 | 0.3038284 | 8.26759 | 66682.629 | 98.99 |
|
||
| ^3B3g | 3 | 0.5275202 | 14.35456 | 115777.305 | 21.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1461263 | 3.97630 | 32071.008 | 97.30 |
|
||
| ^1Au | 2 | 0.1660510 | 4.51848 | 36443.981 | 95.88 |
|
||
| ^1Au | 3 | 0.6544279 | 17.80789 | 143630.323 | 77.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1068067 | 2.90636 | 23441.368 | 99.32 |
|
||
| ^3Au | 2 | 0.1369307 | 3.72607 | 30052.822 | 98.86 |
|
||
| ^3Au | 3 | 0.6138830 | 16.70461 | 134731.750 | 3.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9771697340
|
||
2 ^1Ag -108.8525057475
|
||
3 ^1Ag -108.8426321996
|
||
1 ^3Ag -108.8106018521
|
||
2 ^3Ag -108.7718401583
|
||
3 ^3Ag -108.6963809090
|
||
1 ^1B3u -108.9015624967
|
||
2 ^1B3u -108.8063279831
|
||
3 ^1B3u -108.7359731805
|
||
1 ^3B3u -108.9290775297
|
||
2 ^3B3u -108.8938251208
|
||
3 ^3B3u -108.8327638901
|
||
1 ^1B2u -108.9015624967
|
||
2 ^1B2u -108.8063279831
|
||
3 ^1B2u -108.7359731805
|
||
1 ^3B2u -108.9290775297
|
||
2 ^3B2u -108.8938251208
|
||
3 ^3B2u -108.8327638901
|
||
1 ^1B1g -108.9093981977
|
||
2 ^1B1g -108.8525059630
|
||
3 ^1B1g -108.8426356264
|
||
1 ^3B1g -108.9743579767
|
||
2 ^3B1g -108.9233632613
|
||
3 ^3B1g -108.8279212966
|
||
1 ^1B1u -109.0309353688
|
||
2 ^1B1u -108.9657074350
|
||
3 ^1B1u -108.7403210098
|
||
1 ^3B1u -109.1432481278
|
||
2 ^3B1u -109.0901795640
|
||
3 ^3B1u -108.8878311401
|
||
1 ^1B2g -109.0179399697
|
||
2 ^1B2g -108.8542503719
|
||
3 ^1B2g -108.6680563557
|
||
1 ^3B2g -109.0568084617
|
||
2 ^3B2g -108.8931591911
|
||
3 ^3B2g -108.6694673861
|
||
1 ^1B3g -109.0179399697
|
||
2 ^1B3g -108.8542503719
|
||
3 ^1B3g -108.6680563557
|
||
1 ^3B3g -109.0568084617
|
||
2 ^3B3g -108.8931591911
|
||
3 ^3B3g -108.6694673861
|
||
1 ^1Au -109.0508613447
|
||
2 ^1Au -109.0309366132
|
||
3 ^1Au -108.5425597002
|
||
1 ^3Au -109.0901808749
|
||
2 ^3Au -109.0600568751
|
||
3 ^3Au -108.5831045809
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 62767.912 15755.966
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 00:29:03 2020
|
||
Host name : nazare023.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 17 hours 26 minutes 11 seconds
|
||
Total wall time used in DALTON: 4 hours 22 minutes 37 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 00:29:03 2020
|
||
Host name : nazare023.cluster
|