10892 lines
545 KiB
Plaintext
10892 lines
545 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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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 19:10:04 2020
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Host name : nazare092.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/HCl/QZ
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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
|
||
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
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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|
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Content of the .dal input file
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||
----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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||
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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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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=1.0 Atoms=1
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H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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Cl 0.00000000 0.0000000000 1.700
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|
||
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
|
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|
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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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****************************************************************************
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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: CO/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: 1.00000
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Number of symmetry independent centers: 1
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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 = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
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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 = 17 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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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: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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17 : 0.00000000 0.00000000 0.04762259 Isotope 1
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1 : 0.00000000 0.00000000 -1.65237741 Isotope 1
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|
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The following elements were found: X Y
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|
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|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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||
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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|
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* The point group was generated by:
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||
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Reflection in the yz-plane
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||
Reflection in the xz-plane
|
||
|
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* Group multiplication table
|
||
|
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| E C2z Oxz Oyz
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-----+--------------------
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E | E C2z Oxz Oyz
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C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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Oyz | Oyz Oxz C2z E
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||
|
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* Character table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
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A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
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A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
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||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
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||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
H 1.007825
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||
Cl 34.968853
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||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 139 109
|
||
----------------------------------------------------------------------
|
||
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
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6523774124
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0476225876
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 0.899601 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 0.899601
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.792767 0.000000 1.000000 0.000000
|
||
IC 0.792767 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 637487.44 MHz ( 21.264292 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 10.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 48 25 25 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H s 3
|
||
4 H s 4
|
||
5 H pz 7
|
||
6 H pz 10
|
||
7 H pz 13
|
||
8 H dxx 14
|
||
9 H dyy 17
|
||
10 H dzz 19
|
||
11 H dxx 20
|
||
12 H dyy 23
|
||
13 H dzz 25
|
||
14 H fxxz 28
|
||
15 H fyyz 33
|
||
16 H fzzz 35
|
||
17 Cl s 36
|
||
18 Cl s 37
|
||
19 Cl s 38
|
||
20 Cl s 39
|
||
21 Cl s 40
|
||
22 Cl s 41
|
||
23 Cl pz 44
|
||
24 Cl pz 47
|
||
25 Cl pz 50
|
||
26 Cl pz 53
|
||
27 Cl pz 56
|
||
28 Cl dxx 57
|
||
29 Cl dyy 60
|
||
30 Cl dzz 62
|
||
31 Cl dxx 63
|
||
32 Cl dyy 66
|
||
33 Cl dzz 68
|
||
34 Cl dxx 69
|
||
35 Cl dyy 72
|
||
36 Cl dzz 74
|
||
37 Cl fxxz 77
|
||
38 Cl fyyz 82
|
||
39 Cl fzzz 84
|
||
40 Cl fxxz 87
|
||
41 Cl fyyz 92
|
||
42 Cl fzzz 94
|
||
43 Cl g500 95
|
||
44 Cl g500 98
|
||
45 Cl g500 100
|
||
46 Cl g500 105
|
||
47 Cl g500 107
|
||
48 Cl g500 109
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
49 H px 5
|
||
50 H px 8
|
||
51 H px 11
|
||
52 H dxz 16
|
||
53 H dxz 22
|
||
54 H fxxx 26
|
||
55 H fxyy 29
|
||
56 H fxzz 31
|
||
57 Cl px 42
|
||
58 Cl px 45
|
||
59 Cl px 48
|
||
60 Cl px 51
|
||
61 Cl px 54
|
||
62 Cl dxz 59
|
||
63 Cl dxz 65
|
||
64 Cl dxz 71
|
||
65 Cl fxxx 75
|
||
66 Cl fxyy 78
|
||
67 Cl fxzz 80
|
||
68 Cl fxxx 85
|
||
69 Cl fxyy 88
|
||
70 Cl fxzz 90
|
||
71 Cl g500 97
|
||
72 Cl g500 102
|
||
73 Cl g500 104
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
74 H py 6
|
||
75 H py 9
|
||
76 H py 12
|
||
77 H dyz 18
|
||
78 H dyz 24
|
||
79 H fxxy 27
|
||
80 H fyyy 32
|
||
81 H fyzz 34
|
||
82 Cl py 43
|
||
83 Cl py 46
|
||
84 Cl py 49
|
||
85 Cl py 52
|
||
86 Cl py 55
|
||
87 Cl dyz 61
|
||
88 Cl dyz 67
|
||
89 Cl dyz 73
|
||
90 Cl fxxy 76
|
||
91 Cl fyyy 81
|
||
92 Cl fyzz 83
|
||
93 Cl fxxy 86
|
||
94 Cl fyyy 91
|
||
95 Cl fyzz 93
|
||
96 Cl g500 99
|
||
97 Cl g500 106
|
||
98 Cl g500 108
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
99 H dxy 15
|
||
100 H dxy 21
|
||
101 H fxyz 30
|
||
102 Cl dxy 58
|
||
103 Cl dxy 64
|
||
104 Cl dxy 70
|
||
105 Cl fxyz 79
|
||
106 Cl fxyz 89
|
||
107 Cl g500 96
|
||
108 Cl g500 101
|
||
109 Cl g500 103
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -0.84279342 -2.14216707 -7.14550021
|
||
|
||
|
||
Time used in DERHAM is 0.13 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
|
||
HERMIT - Megabytes written: 47.178
|
||
|
||
Time used in TWOINT is 2.06 seconds
|
||
Total CPU time used in HERMIT: 2.40 seconds
|
||
Total wall time used in HERMIT: 0.62 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 9 3 3 1
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-104.884703 -10.702401 -8.074881 -2.594948 -0.673588
|
||
-0.256542 -0.222224 -0.052232 -0.014629
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:10:04 2020
|
||
Host name : nazare092.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/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 EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ 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 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 109 | 48 25 25 11
|
||
@ Number of basis functions 109 | 48 25 25 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 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 0.85 seconds
|
||
WALL time used in FORMSUP is 0.27 seconds
|
||
@ 1 -459.708090022 2.23D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.001564
|
||
@ MULPOP H 0.14; Cl -0.14;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -459.914623744 4.93D-01 -2.07D-01 5 2 2 0
|
||
Virial theorem: -V/T = 1.995935
|
||
@ MULPOP H 0.25; Cl -0.25;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -459.926723138 1.19D-01 -1.21D-02 5 2 2 0
|
||
Virial theorem: -V/T = 1.997486
|
||
@ MULPOP H 0.28; Cl -0.28;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -459.927952822 2.79D-02 -1.23D-03 5 2 2 0
|
||
Virial theorem: -V/T = 1.997163
|
||
@ MULPOP H 0.29; Cl -0.29;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -459.928047295 3.59D-03 -9.45D-05 5 2 2 0
|
||
Virial theorem: -V/T = 1.997184
|
||
@ MULPOP H 0.30; Cl -0.30;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -459.928049067 5.02D-04 -1.77D-06 5 2 2 0
|
||
Virial theorem: -V/T = 1.997186
|
||
@ MULPOP H 0.30; Cl -0.30;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -459.928049100 6.28D-05 -3.28D-08 5 2 2 0
|
||
Virial theorem: -V/T = 1.997185
|
||
@ MULPOP H 0.30; Cl -0.30;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -459.928049100 1.73D-05 -5.94D-10 5 2 2 0
|
||
Virial theorem: -V/T = 1.997185
|
||
@ MULPOP H 0.30; Cl -0.30;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -459.928049100 2.77D-06 -5.24D-11 5 2 2 0
|
||
Virial theorem: -V/T = 1.997185
|
||
@ MULPOP H 0.30; Cl -0.30;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -459.928049100 6.52D-07 -8.53D-13 5 2 2 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -459.928049100215 6.52D-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 : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.81708998 -10.56317306 -8.03434212 -1.22549818 -0.69608988
|
||
0.12313867 0.23910893 0.29209214 0.48874187 0.51016901
|
||
0.74230357 0.93225013 1.00708989 1.18682994 1.46505225
|
||
1.52421116 1.67149404 1.70681600 2.12942379 2.29716058
|
||
2.47751554 2.56888653 2.97971499 3.32625367 3.92994228
|
||
|
||
2 B1 -8.02530235 -0.48751254 0.29450109 0.45592673 0.87270960
|
||
1.12481294 1.36583626 1.54893428 1.79108637 2.27079445
|
||
2.33093175 3.41824492 3.84711329 3.89886476 4.28520631
|
||
4.42114208 4.96668902 5.45392044 6.45058043 6.68846497
|
||
8.16722219 8.92232612
|
||
|
||
3 B2 -8.02530235 -0.48751254 0.29450109 0.45592673 0.87270960
|
||
1.12481294 1.36583626 1.54893428 1.79108637 2.27079445
|
||
2.33093175 3.41824492 3.84711329 3.89886476 4.28520631
|
||
4.42114208 4.96668902 5.45392044 6.45058043 6.68846497
|
||
8.16722219 8.92232612
|
||
|
||
4 A2 0.51016901 1.46505225 1.52421116 2.56888653 3.92994228
|
||
4.00255040 4.23639468 4.45857691 7.83684078 8.35584782
|
||
8.73146578
|
||
|
||
E(LUMO) : 0.12313867 au (symmetry 1)
|
||
- E(HOMO) : -0.48751254 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.61065120 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.438 0.415
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -459.928049100215
|
||
@ Nuclear repulsion: 10.000000000000
|
||
@ Electronic energy: -469.928049100215
|
||
|
||
@ Final gradient norm: 0.000000651639
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:10:05 2020
|
||
Host name : nazare092.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s 0.0001 0.0077 0.0206 -0.8380 0.7873 0.0600 0.1019
|
||
2 H :s -0.0006 -0.0022 -0.0061 0.0738 -0.0755 0.3513 -0.3720
|
||
3 H :s -0.0002 -0.0059 -0.0185 0.3658 -0.3584 1.2016 3.9025
|
||
4 H :s -0.0000 -0.0028 -0.0055 0.2417 -0.2208 3.8876 0.4447
|
||
5 H :pz 0.0002 0.0012 -0.0003 -0.0195 0.0156 0.0569 0.0960
|
||
6 H :pz -0.0010 -0.0019 0.0049 0.0100 -0.0206 -0.1248 -0.4685
|
||
7 H :pz -0.0001 -0.0007 -0.0018 0.0016 -0.0490 0.8313 0.7758
|
||
10 H :dzz -0.0000 0.0003 0.0006 -0.0037 0.0022 0.0110 -0.0050
|
||
11 H :dxx -0.0000 -0.0002 0.0002 0.0005 -0.0053 0.0656 -0.0887
|
||
12 H :dyy -0.0000 -0.0002 0.0002 0.0005 -0.0053 0.0656 -0.0887
|
||
13 H :dzz -0.0001 -0.0002 0.0009 -0.0001 -0.0091 0.1377 -0.1377
|
||
14 H :fxxz 0.0001 0.0002 -0.0006 -0.0026 0.0020 0.0208 0.0267
|
||
15 H :fyyz 0.0001 0.0002 -0.0006 -0.0026 0.0020 0.0208 0.0267
|
||
16 H :fzzz 0.0001 0.0002 -0.0003 -0.0028 0.0020 0.0301 0.0289
|
||
17 Cl :s -1.0001 0.0002 0.0000 0.0001 -0.0002 -0.0013 0.0033
|
||
18 Cl :s -0.0018 1.0067 -0.0040 0.0121 -0.0084 -0.0306 0.0512
|
||
19 Cl :s -0.0046 0.0225 0.0066 -0.8640 -0.4115 -0.3095 -0.0216
|
||
20 Cl :s -0.0008 -0.0090 0.0000 -0.0302 0.0163 0.8920 -0.4095
|
||
21 Cl :s 0.0032 0.0178 0.0028 0.0560 0.0952 -0.5842 -1.5350
|
||
22 Cl :s 0.0011 -0.0020 -0.0044 0.0988 -0.2139 -6.8525 1.1075
|
||
23 Cl :pz 0.0029 0.0021 -0.9881 -0.0152 0.0160 -0.1305 -0.2633
|
||
24 Cl :pz 0.0096 0.0216 0.0354 0.2658 -0.8245 -0.3305 -1.1092
|
||
25 Cl :pz -0.0059 -0.0148 -0.0201 0.0039 -0.0179 0.9077 1.9756
|
||
26 Cl :pz -0.0054 -0.0144 -0.0355 -0.0682 0.0014 -0.6033 -4.1992
|
||
27 Cl :pz -0.0022 -0.0052 -0.0072 -0.0558 0.0941 1.6472 2.6781
|
||
28 Cl :dxx 0.0005 -0.0037 -0.0009 0.0122 -0.0205 0.0171 -0.0569
|
||
29 Cl :dyy 0.0005 -0.0037 -0.0009 0.0122 -0.0205 0.0171 -0.0569
|
||
30 Cl :dzz 0.0005 -0.0011 0.0015 -0.0315 0.0457 0.0092 0.0265
|
||
31 Cl :dxx -0.0001 0.0011 0.0007 -0.0210 0.0243 0.1483 -0.0305
|
||
32 Cl :dyy -0.0001 0.0011 0.0007 -0.0210 0.0243 0.1483 -0.0305
|
||
33 Cl :dzz 0.0001 -0.0062 -0.0052 0.0382 -0.0530 0.0370 -0.0278
|
||
34 Cl :dxx 0.0000 -0.0017 0.0006 -0.0060 0.0055 0.6431 -0.4761
|
||
35 Cl :dyy 0.0000 -0.0017 0.0006 -0.0060 0.0055 0.6431 -0.4761
|
||
36 Cl :dzz 0.0001 -0.0011 0.0020 -0.0193 0.0582 0.3016 -0.8787
|
||
37 Cl :fxxz 0.0002 0.0008 0.0018 -0.0026 0.0036 0.0026 0.0318
|
||
38 Cl :fyyz 0.0002 0.0008 0.0018 -0.0026 0.0036 0.0026 0.0318
|
||
39 Cl :fzzz 0.0002 0.0008 0.0013 0.0016 -0.0020 0.0090 0.0125
|
||
40 Cl :fxxz 0.0001 0.0004 0.0020 0.0005 0.0036 0.1761 0.6354
|
||
41 Cl :fyyz 0.0001 0.0004 0.0020 0.0005 0.0036 0.1761 0.6354
|
||
42 Cl :fzzz 0.0000 0.0002 0.0016 0.0044 -0.0057 0.2165 0.6615
|
||
43 Cl :g500 0.0000 -0.0006 -0.0001 0.0022 -0.0037 0.0048 -0.0136
|
||
44 Cl :g500 0.0001 -0.0012 -0.0002 0.0043 -0.0075 0.0097 -0.0272
|
||
45 Cl :g500 0.0001 -0.0005 0.0003 -0.0037 0.0045 0.0153 -0.0075
|
||
46 Cl :g500 0.0000 -0.0006 -0.0001 0.0022 -0.0037 0.0048 -0.0136
|
||
47 Cl :g500 0.0001 -0.0005 0.0003 -0.0037 0.0045 0.0153 -0.0075
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s 0.1551 0.1571 -0.0000 0.8848 -0.5759 1.6240 -0.6569
|
||
2 H :s -0.9928 -0.6853 -0.0000 -0.4172 -4.2274 4.9718 -4.5625
|
||
3 H :s -3.2073 -5.8140 -0.0000 -10.5626 -22.6642 4.8033 -30.7405
|
||
4 H :s 2.9065 -5.2418 -0.0000 -0.1853 1.4172 -0.8184 -3.9894
|
||
5 H :pz 0.0554 -0.1284 -0.0000 0.5124 0.4004 -0.8021 0.2381
|
||
6 H :pz -0.6149 0.2999 -0.0000 -1.7558 -3.0782 4.4186 -2.3997
|
||
7 H :pz -1.4729 -2.6357 -0.0000 -0.0568 -7.0785 0.4625 -11.5696
|
||
8 H :dxx -0.0050 -0.0006 -0.0025 0.0092 -0.0056 0.0171 -0.0025
|
||
9 H :dyy -0.0050 -0.0006 0.0025 0.0092 -0.0056 0.0171 -0.0025
|
||
10 H :dzz -0.0164 -0.0201 0.0000 0.0215 -0.0492 0.0444 -0.0554
|
||
11 H :dxx -0.0963 -0.1089 0.0077 0.0497 -0.3435 0.6820 -0.4090
|
||
12 H :dyy -0.0963 -0.1089 -0.0077 0.0497 -0.3435 0.6820 -0.4090
|
||
13 H :dzz -0.2757 -0.2031 0.0000 0.3539 -0.8851 0.8313 -1.0896
|
||
14 H :fxxz 0.0169 -0.0364 -0.0007 0.1838 0.1412 -0.2679 0.0927
|
||
15 H :fyyz 0.0169 -0.0364 0.0007 0.1838 0.1412 -0.2679 0.0927
|
||
16 H :fzzz 0.0080 -0.0563 -0.0000 0.2161 0.1287 -0.2985 0.0568
|
||
17 Cl :s -0.0124 0.0080 0.0000 0.0056 -0.0232 -0.0012 0.0225
|
||
18 Cl :s -0.2191 0.1338 0.0000 0.1042 -0.4486 -0.0175 0.4421
|
||
19 Cl :s -0.4414 0.0443 0.0000 0.3857 -1.6718 -0.1391 1.6938
|
||
20 Cl :s 4.2682 -4.9514 -0.0000 -3.9690 7.0176 0.7424 -14.3683
|
||
21 Cl :s 3.5062 5.0138 0.0000 7.3917 12.6616 -7.8966 39.0261
|
||
22 Cl :s -17.2591 19.2538 0.0000 6.2217 -16.5501 0.7417 22.5469
|
||
23 Cl :pz -0.0126 0.3732 -0.0000 -0.0926 -0.1246 0.8067 0.0049
|
||
24 Cl :pz 0.2110 1.6770 -0.0000 -0.5300 -0.8583 2.5121 -0.3553
|
||
25 Cl :pz -0.1365 -2.6277 0.0000 0.6995 -0.5427 -6.8705 -1.9775
|
||
26 Cl :pz -2.9887 2.2875 -0.0000 -3.9265 -14.5888 25.6915 -15.5110
|
||
27 Cl :pz 1.3263 -3.9702 -0.0000 -1.7070 -0.3227 -1.8718 -3.4493
|
||
28 Cl :dxx 0.0834 -0.1332 -0.0691 -0.1181 0.2475 -0.0160 -0.1955
|
||
29 Cl :dyy 0.0834 -0.1332 0.0691 -0.1181 0.2475 -0.0160 -0.1955
|
||
30 Cl :dzz 0.1982 -0.0038 0.0000 0.0692 0.1511 0.0657 -0.3364
|
||
31 Cl :dxx 0.5590 -0.6882 -0.0493 -0.4390 0.7341 0.2473 -2.2677
|
||
32 Cl :dyy 0.5590 -0.6882 0.0493 -0.4390 0.7341 0.2473 -2.2677
|
||
33 Cl :dzz 0.8019 -0.6438 -0.0000 -0.8631 2.1433 -0.8427 -0.7473
|
||
34 Cl :dxx 2.5156 -2.4697 -0.4884 -1.1474 3.9667 0.2682 -3.3838
|
||
35 Cl :dyy 2.5156 -2.4697 0.4884 -1.1474 3.9667 0.2682 -3.3838
|
||
36 Cl :dzz 3.2413 -0.9544 0.0000 1.2141 7.9887 -2.6249 1.8609
|
||
37 Cl :fxxz 0.0117 -0.0195 -0.0006 -0.0211 0.0121 -0.0802 0.0029
|
||
38 Cl :fyyz 0.0117 -0.0195 0.0006 -0.0211 0.0121 -0.0802 0.0029
|
||
39 Cl :fzzz -0.0252 -0.0219 -0.0000 0.0006 -0.1002 0.0009 -0.1027
|
||
40 Cl :fxxz 0.1340 -0.6120 0.0126 0.1476 0.4136 -2.6463 0.0051
|
||
41 Cl :fyyz 0.1340 -0.6120 -0.0126 0.1476 0.4136 -2.6463 0.0051
|
||
42 Cl :fzzz 0.0184 -0.7584 0.0000 -0.1807 -0.2235 -2.0197 -0.6325
|
||
43 Cl :g500 0.0255 -0.0335 0.0080 -0.0289 0.0626 0.0008 -0.0660
|
||
44 Cl :g500 0.0509 -0.0671 -0.0000 -0.0578 0.1252 0.0017 -0.1319
|
||
45 Cl :g500 0.0611 -0.0618 0.0052 -0.0208 0.0689 0.0336 -0.2001
|
||
46 Cl :g500 0.0255 -0.0335 -0.0080 -0.0289 0.0626 0.0008 -0.0660
|
||
47 Cl :g500 0.0611 -0.0618 -0.0052 -0.0208 0.0689 0.0336 -0.2001
|
||
48 Cl :g500 0.0472 -0.0201 0.0000 0.0435 0.0654 -0.0273 -0.0840
|
||
|
||
Orbital 15
|
||
11 H :dxx 0.0484
|
||
12 H :dyy -0.0484
|
||
28 Cl :dxx 0.4538
|
||
29 Cl :dyy -0.4538
|
||
31 Cl :dxx -0.7902
|
||
32 Cl :dyy 0.7902
|
||
34 Cl :dxx -0.5213
|
||
35 Cl :dyy 0.5213
|
||
40 Cl :fxxz -0.0139
|
||
41 Cl :fyyz 0.0139
|
||
43 Cl :g500 0.1474
|
||
45 Cl :g500 0.1435
|
||
46 Cl :g500 -0.1474
|
||
47 Cl :g500 -0.1435
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px 0.0003 -0.0113 0.1171 -0.3606 -0.4547 0.2797 0.8598
|
||
2 H :px -0.0006 0.0043 -0.4942 1.1991 1.3288 -1.4205 -3.2015
|
||
3 H :px -0.0002 -0.0267 0.0284 -0.9050 -4.0840 -1.1937 0.3593
|
||
5 H :dxz -0.0003 -0.0028 -0.0979 -0.0942 -0.6456 -0.5454 0.0564
|
||
6 H :fxxx 0.0000 -0.0018 0.0420 -0.1333 -0.1712 0.1030 0.3344
|
||
7 H :fxyy 0.0000 -0.0018 0.0420 -0.1333 -0.1712 0.1030 0.3344
|
||
8 H :fxzz 0.0001 -0.0024 0.0390 -0.1434 -0.2321 0.0719 0.3351
|
||
9 Cl :px 0.9924 0.0070 1.1068 0.2064 0.0572 2.9775 -0.2720
|
||
10 Cl :px -0.0262 -0.9537 4.2868 0.7949 0.3502 9.5102 -0.8499
|
||
11 Cl :px 0.0148 -0.0189 -5.0051 -0.8488 0.0330 -14.9851 1.5154
|
||
12 Cl :px 0.0156 0.0296 8.5208 1.5664 1.9102 27.2141 -2.6347
|
||
13 Cl :px 0.0055 -0.0215 -3.1950 -0.1979 0.5407 -4.5108 0.3333
|
||
14 Cl :dxz -0.0031 0.0139 -0.0340 0.1689 -0.0519 -0.0214 0.7589
|
||
15 Cl :dxz 0.0081 -0.0154 0.0114 -0.1118 -0.6152 -0.2938 -1.2631
|
||
16 Cl :dxz -0.0002 0.0092 -0.0293 0.5206 -2.3239 -0.7755 -1.0720
|
||
17 Cl :fxxx -0.0008 0.0005 -0.0219 -0.0019 -0.0008 -0.0814 0.0142
|
||
18 Cl :fxyy -0.0008 0.0005 -0.0219 -0.0019 -0.0008 -0.0814 0.0142
|
||
19 Cl :fxzz -0.0004 -0.0018 -0.0029 0.0111 0.0729 -0.0088 -0.0196
|
||
20 Cl :fxxx -0.0004 -0.0030 -1.1243 -0.1828 -0.0626 -3.6017 0.3851
|
||
21 Cl :fxyy -0.0004 -0.0030 -1.1243 -0.1828 -0.0626 -3.6017 0.3851
|
||
22 Cl :fxzz -0.0004 -0.0072 -1.0710 -0.1483 0.3586 -3.2879 0.3611
|
||
23 Cl :g500 -0.0008 0.0024 -0.0102 0.0113 0.0483 0.0043 0.2352
|
||
24 Cl :g500 -0.0008 0.0024 -0.0102 0.0113 0.0483 0.0043 0.2352
|
||
25 Cl :g500 -0.0009 0.0027 -0.0232 0.0024 -0.0257 -0.0600 0.2444
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px -0.0000 -0.5363 -1.5949 -1.5100 -1.6898
|
||
2 H :px 0.0000 2.9191 5.9815 5.6462 8.6214
|
||
3 H :px 0.0000 3.8319 -1.3828 -1.6417 3.3989
|
||
4 H :dxz -0.0000 0.0168 0.0035 0.0059 -0.0426
|
||
5 H :dxz 0.0000 1.3886 -0.6363 -0.6155 3.7038
|
||
6 H :fxxx 0.0015 -0.1788 -0.5893 -0.5559 -0.5867
|
||
7 H :fxyy -0.0046 -0.1788 -0.5893 -0.5559 -0.5867
|
||
8 H :fxzz -0.0000 -0.0834 -0.6759 -0.6202 -0.3814
|
||
9 Cl :px 0.0000 0.3867 -0.5224 0.9328 1.5569
|
||
10 Cl :px 0.0000 1.3926 -2.6305 4.0762 5.0546
|
||
11 Cl :px -0.0000 -0.9605 6.7132 -9.6663 -6.8509
|
||
12 Cl :px -0.0000 -3.9141 -18.0743 26.0858 1.9293
|
||
13 Cl :px -0.0000 -0.6407 1.7806 -2.1235 -1.6936
|
||
14 Cl :dxz 0.0000 -0.1625 0.4126 0.4055 0.4384
|
||
15 Cl :dxz -0.0000 1.1919 -1.1912 -1.1213 1.9534
|
||
16 Cl :dxz -0.0000 2.5405 -0.1634 -0.3823 1.8832
|
||
17 Cl :fxxx 0.0216 0.0181 0.0904 -0.1684 -0.0274
|
||
18 Cl :fxyy -0.0647 0.0181 0.0904 -0.1684 -0.0274
|
||
19 Cl :fxzz 0.0000 -0.1165 0.2667 -0.0025 -0.1887
|
||
20 Cl :fxxx -0.2169 0.3789 2.5678 -3.4504 -0.6439
|
||
21 Cl :fxyy 0.6508 0.3789 2.5678 -3.4504 -0.6439
|
||
22 Cl :fxzz -0.0000 -1.4920 2.1271 -3.7462 -2.4380
|
||
23 Cl :g500 0.0017 -0.0848 0.1611 0.1571 0.0847
|
||
24 Cl :g500 -0.0051 -0.0848 0.1611 0.1571 0.0847
|
||
25 Cl :g500 0.0000 0.0856 0.1120 0.1060 0.3058
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py 0.0003 -0.0113 0.1171 -0.3606 -0.4547 0.2797 0.8598
|
||
2 H :py -0.0006 0.0043 -0.4942 1.1991 1.3288 -1.4205 -3.2015
|
||
3 H :py -0.0002 -0.0267 0.0284 -0.9050 -4.0840 -1.1937 0.3593
|
||
5 H :dyz -0.0003 -0.0028 -0.0979 -0.0942 -0.6456 -0.5454 0.0564
|
||
6 H :fxxy 0.0000 -0.0018 0.0420 -0.1333 -0.1712 0.1030 0.3344
|
||
7 H :fyyy 0.0000 -0.0018 0.0420 -0.1333 -0.1712 0.1030 0.3344
|
||
8 H :fyzz 0.0001 -0.0024 0.0390 -0.1434 -0.2321 0.0719 0.3351
|
||
9 Cl :py 0.9924 0.0070 1.1068 0.2064 0.0572 2.9775 -0.2720
|
||
10 Cl :py -0.0262 -0.9537 4.2868 0.7949 0.3502 9.5102 -0.8499
|
||
11 Cl :py 0.0148 -0.0189 -5.0051 -0.8488 0.0330 -14.9851 1.5154
|
||
12 Cl :py 0.0156 0.0296 8.5208 1.5664 1.9102 27.2141 -2.6347
|
||
13 Cl :py 0.0055 -0.0215 -3.1950 -0.1979 0.5407 -4.5108 0.3333
|
||
14 Cl :dyz -0.0031 0.0139 -0.0340 0.1689 -0.0519 -0.0214 0.7589
|
||
15 Cl :dyz 0.0081 -0.0154 0.0114 -0.1118 -0.6152 -0.2938 -1.2631
|
||
16 Cl :dyz -0.0002 0.0092 -0.0293 0.5206 -2.3239 -0.7755 -1.0720
|
||
17 Cl :fxxy -0.0008 0.0005 -0.0219 -0.0019 -0.0008 -0.0814 0.0142
|
||
18 Cl :fyyy -0.0008 0.0005 -0.0219 -0.0019 -0.0008 -0.0814 0.0142
|
||
19 Cl :fyzz -0.0004 -0.0018 -0.0029 0.0111 0.0729 -0.0088 -0.0196
|
||
20 Cl :fxxy -0.0004 -0.0030 -1.1243 -0.1828 -0.0626 -3.6017 0.3851
|
||
21 Cl :fyyy -0.0004 -0.0030 -1.1243 -0.1828 -0.0626 -3.6017 0.3851
|
||
22 Cl :fyzz -0.0004 -0.0072 -1.0710 -0.1483 0.3586 -3.2879 0.3611
|
||
23 Cl :g500 -0.0008 0.0024 -0.0102 0.0113 0.0483 0.0043 0.2352
|
||
24 Cl :g500 -0.0008 0.0024 -0.0102 0.0113 0.0483 0.0043 0.2352
|
||
25 Cl :g500 -0.0009 0.0027 -0.0232 0.0024 -0.0257 -0.0600 0.2444
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py -0.0000 -0.5363 -1.5949 -1.5100 -1.6898
|
||
2 H :py -0.0000 2.9191 5.9815 5.6462 8.6214
|
||
3 H :py -0.0000 3.8319 -1.3828 -1.6417 3.3989
|
||
4 H :dyz -0.0000 0.0168 0.0035 0.0059 -0.0426
|
||
5 H :dyz -0.0000 1.3886 -0.6363 -0.6155 3.7038
|
||
6 H :fxxy -0.0046 -0.1788 -0.5893 -0.5559 -0.5867
|
||
7 H :fyyy 0.0015 -0.1788 -0.5893 -0.5559 -0.5867
|
||
8 H :fyzz 0.0000 -0.0834 -0.6759 -0.6202 -0.3814
|
||
9 Cl :py 0.0000 0.3867 -0.5224 0.9328 1.5569
|
||
10 Cl :py 0.0000 1.3926 -2.6305 4.0762 5.0546
|
||
11 Cl :py -0.0000 -0.9605 6.7132 -9.6663 -6.8509
|
||
12 Cl :py -0.0000 -3.9141 -18.0743 26.0858 1.9293
|
||
13 Cl :py -0.0000 -0.6407 1.7806 -2.1235 -1.6936
|
||
14 Cl :dyz 0.0000 -0.1625 0.4126 0.4055 0.4384
|
||
15 Cl :dyz 0.0000 1.1919 -1.1912 -1.1213 1.9534
|
||
16 Cl :dyz -0.0000 2.5405 -0.1634 -0.3823 1.8832
|
||
17 Cl :fxxy -0.0647 0.0181 0.0904 -0.1684 -0.0274
|
||
18 Cl :fyyy 0.0216 0.0181 0.0904 -0.1684 -0.0274
|
||
19 Cl :fyzz 0.0000 -0.1165 0.2667 -0.0025 -0.1887
|
||
20 Cl :fxxy 0.6508 0.3789 2.5678 -3.4504 -0.6439
|
||
21 Cl :fyyy -0.2169 0.3789 2.5678 -3.4504 -0.6439
|
||
22 Cl :fyzz 0.0000 -1.4920 2.1271 -3.7462 -2.4380
|
||
23 Cl :g500 -0.0051 -0.0848 0.1611 0.1571 0.0847
|
||
24 Cl :g500 0.0017 -0.0848 0.1611 0.1571 0.0847
|
||
25 Cl :g500 -0.0000 0.0856 0.1120 0.1060 0.3058
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy 0.0051 0.0129 0.0102 0.1523 0.0000 -0.0103 -0.0632
|
||
2 H :dxy -0.0155 -0.0967 0.0115 -1.6852 0.0000 0.0102 -0.1813
|
||
3 H :fxyz 0.0014 -0.0005 0.0228 -0.0753 0.0000 -0.0153 -0.1175
|
||
4 Cl :dxy 0.1382 -0.9077 0.0829 0.1936 0.0000 -0.3717 0.0178
|
||
5 Cl :dxy 0.0986 1.5804 -0.1454 -0.2255 -0.0000 -2.4540 0.0849
|
||
6 Cl :dxy 0.9768 1.0426 -0.0645 0.3334 0.0000 -0.6101 0.0258
|
||
7 Cl :fxyz 0.0012 0.0008 -0.0931 0.0013 0.0000 0.0405 1.1738
|
||
8 Cl :fxyz -0.0253 0.0279 1.0629 -0.9765 -0.0000 -0.0191 -0.7775
|
||
9 Cl :g500 -0.0159 -0.2949 0.0271 0.0584 -0.2887 0.4420 -0.0287
|
||
10 Cl :g500 -0.0159 -0.2949 0.0271 0.0584 0.2887 0.4420 -0.0287
|
||
11 Cl :g500 -0.0104 -0.2869 0.0047 0.1369 0.0000 0.3224 0.1708
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy 0.0258 -0.2580 1.2440
|
||
2 H :dxy -1.1976 1.4495 -0.4065
|
||
3 H :fxyz -0.1538 1.5407 0.3514
|
||
4 Cl :dxy -0.0242 -0.2845 -1.5003
|
||
5 Cl :dxy -0.3531 0.0880 5.0221
|
||
6 Cl :dxy 0.1255 -0.1108 0.0689
|
||
7 Cl :fxyz -0.2698 0.8252 0.4462
|
||
8 Cl :fxyz -0.5548 0.5190 -0.1561
|
||
9 Cl :g500 -0.0398 -0.0069 -0.4929
|
||
10 Cl :g500 -0.0398 -0.0069 -0.4929
|
||
11 Cl :g500 0.9735 -0.6430 -0.7674
|
||
|
||
Total CPU time used in SIRIUS : 1.52 seconds
|
||
Total wall time used in SIRIUS : 0.43 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:10:05 2020
|
||
Host name : nazare092.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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.2862229316932599
|
||
Iter. 1: Coupled cluster CC2 energy : -460.2861911772326380
|
||
Iter. 2: Coupled cluster CC2 energy : -460.2873138293906550
|
||
Iter. 3: Coupled cluster CC2 energy : -460.2873856070668239
|
||
Iter. 4: Coupled cluster CC2 energy : -460.2873407159081012
|
||
Iter. 5: Coupled cluster CC2 energy : -460.2873429017494118
|
||
Iter. 6: Coupled cluster CC2 energy : -460.2873440366502109
|
||
Iter. 7: Coupled cluster CC2 energy : -460.2873438861356590
|
||
Iter. 8: Coupled cluster CC2 energy : -460.2873438435290154
|
||
Iter. 9: Coupled cluster CC2 energy : -460.2873438490848343
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.287343849085
|
||
Final 2-norm of the CC vector function: 2.23914111D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.9280491002
|
||
|
||
Total MP2 energy: -460.2862229317
|
||
|
||
Total CC2 energy: -460.2873438491
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5230010569 14.2315827007
|
||
2 0.5553460790 15.1117355243
|
||
3 0.5689530639 15.4820004181
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.764342792216041
|
||
@@ 1 2 -459.731997770116493
|
||
@@ 1 3 -459.718390785224642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6366 %
|
||
|
||
Double Excitation Contribution : 2.3634 %
|
||
|
||
||T1||/||T2|| : 6.4274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.695231 |
|
||
| 3 3 | 1 2 | 285 | | -0.695231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047812 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.197622
|
||
|
||
Printed all double excitations greater than 0.030747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3064 %
|
||
|
||
Double Excitation Contribution : 3.6936 %
|
||
|
||
||T1||/||T2|| : 5.1063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.917484 |
|
||
| 2 2 | 1 2 | 239 | | -0.206210 |
|
||
| 3 3 | 1 2 | 285 | | -0.206210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.045624 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.056626 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.056626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.196272
|
||
|
||
Printed all double excitations greater than 0.038438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6960 %
|
||
|
||
Double Excitation Contribution : 3.3040 %
|
||
|
||
||T1||/||T2|| : 5.4099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.265327 |
|
||
| 1 1 | 2 5 | 174 | | 0.274149 |
|
||
| 2 2 | 1 2 | 239 | | 0.631764 |
|
||
| 3 3 | 1 2 | 285 | | 0.631764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.046613 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.072000 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.046613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.196668
|
||
|
||
Printed all double excitations greater than 0.036354
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4899193813 13.3313845157
|
||
2 0.5110452807 13.9062494809
|
||
3 0.5113647070 13.9149415137
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.797424467813869
|
||
@@ 1 2 -459.776298568419975
|
||
@@ 1 3 -459.775979142081951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2366 % / 0.3495 %
|
||
|
||
||T1||/||T2|| : 13.0230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.671199 |
|
||
| 3 3 | 1 2 | 285 | | 0.671199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.028881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
|
||
Printed all single excitations greater than 0.199413
|
||
|
||
|
||
Printed all double excitations greater than 0.015312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1915 % / 0.5768 %
|
||
|
||
||T1||/||T2|| : 11.3650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.698207 |
|
||
| 3 3 | 1 2 | 285 | | -0.698207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199230
|
||
|
||
|
||
Printed all double excitations greater than 0.017530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1753 % / 0.3847 %
|
||
|
||
||T1||/||T2|| : 13.3260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.657263 |
|
||
| 3 3 | 2 2 | 286 | | 0.657263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.005162 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.004277 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004675 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.004394 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003236 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007622 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004926 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003828 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.003063 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003311 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.003932 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | (-) 29577 | 0.003089 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005617 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004908 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004752 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003626 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004309 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.003912 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.005286 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.003709 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.003563 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004045 |
|
||
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | -0.003258 |
|
||
| 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | 0.003162 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.003741 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.005162 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.004277 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004675 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.004394 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003236 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007622 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004926 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003828 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.003063 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003311 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.003932 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | (-) 41790 | 0.003089 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005617 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004908 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004752 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003626 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004309 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.003912 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.005286 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.003709 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.003563 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004045 |
|
||
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | -0.003258 |
|
||
| 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | -0.003162 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.003741 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.009940 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | -0.003233 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005011 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.006591 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005113 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007239 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004523 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005113 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007239 |
|
||
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | -0.003364 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007117 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003207 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004058 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004705 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007117 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003207 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004058 |
|
||
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003401 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004523 |
|
||
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003401 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004705 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.009940 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | -0.003233 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005011 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003779 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004726 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004220 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003750 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004733 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.003190 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.011388 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005427 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.006539 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.003319 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.003197 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.007069 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004926 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.011388 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005427 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.006539 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.003197 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | 0.003162 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.007069 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003693 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | -0.010269 |
|
||
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003399 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010269 |
|
||
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003399 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003693 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003779 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004726 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004220 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004926 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.011388 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005427 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.006539 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.003197 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | 0.003162 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.007069 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003750 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004733 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.003190 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.011388 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005427 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.006539 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.003319 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.003197 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.007069 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003693 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9313
|
||
|
||
|
||
Printed all single excitations greater than 0.199439
|
||
|
||
|
||
Printed all double excitations greater than 0.002993
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3739797513 10.1765066998
|
||
2 0.4457304454 12.1289424026
|
||
3 0.4948316728 13.4650547665
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.913364097769488
|
||
@@ 2 2 -459.841613403732765
|
||
@@ 2 3 -459.792512176333389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8833 %
|
||
|
||
Double Excitation Contribution : 3.1167 %
|
||
|
||
||T1||/||T2|| : 5.5755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.965779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.075000 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.057699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.196859
|
||
|
||
Printed all double excitations greater than 0.035308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4280 %
|
||
|
||
Double Excitation Contribution : 2.5720 %
|
||
|
||
||T1||/||T2|| : 6.1547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.714402 |
|
||
| 1 2 | 3 2 | 161 | | 0.614541 |
|
||
| 1 2 | 4 2 | 162 | | 0.215883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.041588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.197411
|
||
|
||
Printed all double excitations greater than 0.032075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9975 %
|
||
|
||
Double Excitation Contribution : 3.0025 %
|
||
|
||
||T1||/||T2|| : 5.6838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.654766 |
|
||
| 1 2 | 3 2 | 161 | | 0.711873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.042449 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.051432 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.040126 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.051136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.196975
|
||
|
||
Printed all double excitations greater than 0.034656
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3639491380 9.9035598273
|
||
2 0.4088515514 11.1254166500
|
||
3 0.4851956065 13.2028440645
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.923394711074309
|
||
@@ 2 2 -459.878492297683749
|
||
@@ 2 3 -459.802148242620717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2602 % / 0.6819 %
|
||
|
||
||T1||/||T2|| : 10.2546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.960477 |
|
||
| 1 2 | 4 2 | 162 | | 0.213385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.031142 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.022524 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199056
|
||
|
||
|
||
Printed all double excitations greater than 0.019411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1490 % / 0.4635 %
|
||
|
||
||T1||/||T2|| : 12.7388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.593199 |
|
||
| 1 2 | 3 2 | 161 | | 0.716373 |
|
||
| 1 2 | 4 2 | 162 | | 0.267553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.003229 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.003605 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (+) 28792 | -0.003691 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004783 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (+) 28796 | -0.003137 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.004544 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.003640 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.004307 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.006980 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005020 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.008068 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.005379 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005974 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.004137 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.004931 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.003593 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (+) 48943 | 0.003154 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.004615 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.005062 |
|
||
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | 0.003414 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.009381 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.011786 |
|
||
| 2 2 1 2 | 17 6 2 1 | 40 221 | (+) 49100 | -0.003683 |
|
||
| 2 2 1 2 | 17 6 2 1 | 40 221 | (-) 49100 | 0.003397 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004993 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006080 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.004443 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.007193 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.004456 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.005519 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.004553 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.011647 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.007257 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.004720 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003747 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.004109 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.003709 |
|
||
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.004511 |
|
||
| 2 2 1 2 | 4 10 2 1 | 27 225 | (-) 49979 | 0.003140 |
|
||
| 2 2 1 2 | 22 10 3 1 | 68 225 | (+) 50020 | -0.003340 |
|
||
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.004405 |
|
||
| 2 2 1 2 | 3 10 4 1 | 72 225 | (+) 50024 | 0.003146 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.004366 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004959 |
|
||
| 2 2 1 2 | 12 13 1 1 | 12 228 | (+) 50633 | -0.003314 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005857 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.005944 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006440 |
|
||
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.003476 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.004578 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.005170 |
|
||
| 2 2 1 2 | 2 21 2 1 | 25 236 | (-) 52430 | 0.003294 |
|
||
| 2 2 1 2 | 2 21 4 1 | 71 236 | (+) 52476 | -0.003425 |
|
||
| 2 2 1 2 | 2 21 4 1 | 71 236 | (-) 52476 | 0.003299 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.003694 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.004435 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.003631 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.004625 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.006531 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.004915 |
|
||
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.004468 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.006622 |
|
||
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.003545 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.004921 |
|
||
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.003259 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.005617 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.003370 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | 0.004160 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006107 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.010336 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004668 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.003632 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.006147 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003747 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004773 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.008551 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005411 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.010286 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.004515 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (+) 49908 | 0.003303 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.005271 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (+) 49909 | 0.003168 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007018 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.003823 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (-) 50326 | -0.003631 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005199 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004502 |
|
||
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | -0.004419 |
|
||
| 1 2 2 2 | 13 12 1 1 | 128 227 | (+) 50526 | 0.003160 |
|
||
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.003670 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.014476 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005805 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006198 |
|
||
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | 0.003428 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.003842 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005575 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.003609 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.005779 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.003733 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.004434 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004773 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.008551 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005411 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.010286 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (+) 65258 | -0.003303 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.005271 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (+) 65259 | -0.003168 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007018 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.004578 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.005170 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (+) 65324 | 0.003340 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.003605 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.004405 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.005515 |
|
||
| 4 3 3 3 | 11 9 1 2 | 212 293 | (+) 65328 | 0.003146 |
|
||
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.003863 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.003370 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.004515 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.004133 |
|
||
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004370 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003747 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.004600 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.004113 |
|
||
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.003653 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.005373 |
|
||
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.003694 |
|
||
| 2 4 3 2 | 3 6 1 1 | 104 121 | (-) 86205 | -0.003301 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (+) 86395 | -0.003317 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.005064 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.199387
|
||
|
||
|
||
Printed all double excitations greater than 0.003130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1045 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2360 % / 0.6595 %
|
||
|
||
||T1||/||T2|| : 10.5200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.762579 |
|
||
| 1 2 | 3 2 | 161 | | -0.608942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.020734 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.023344 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.027311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.199102
|
||
|
||
|
||
Printed all double excitations greater than 0.018926
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3739797513 10.1765066998
|
||
2 0.4457304454 12.1289424026
|
||
3 0.4948316728 13.4650547665
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.913364097769488
|
||
@@ 3 2 -459.841613403732708
|
||
@@ 3 3 -459.792512176333332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8833 %
|
||
|
||
Double Excitation Contribution : 3.1167 %
|
||
|
||
||T1||/||T2|| : 5.5755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.965779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.075000 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.057699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.196859
|
||
|
||
Printed all double excitations greater than 0.035308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4280 %
|
||
|
||
Double Excitation Contribution : 2.5720 %
|
||
|
||
||T1||/||T2|| : 6.1547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.714402 |
|
||
| 1 3 | 3 2 | 183 | | 0.614541 |
|
||
| 1 3 | 4 2 | 184 | | 0.215883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.041588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.197411
|
||
|
||
Printed all double excitations greater than 0.032075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9975 %
|
||
|
||
Double Excitation Contribution : 3.0025 %
|
||
|
||
||T1||/||T2|| : 5.6838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.654766 |
|
||
| 1 3 | 3 2 | 183 | | 0.711873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.042449 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.051136 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.040126 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.051432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.196975
|
||
|
||
Printed all double excitations greater than 0.034656
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3639491380 9.9035598273
|
||
2 0.4088515514 11.1254166500
|
||
3 0.4851956065 13.2028440645
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.923394711074309
|
||
@@ 3 2 -459.878492297683692
|
||
@@ 3 3 -459.802148242620774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2602 % / 0.6819 %
|
||
|
||
||T1||/||T2|| : 10.2546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.960477 |
|
||
| 1 3 | 4 2 | 184 | | 0.213385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.031142 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028080 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.022524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199056
|
||
|
||
|
||
Printed all double excitations greater than 0.019411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1490 % / 0.4635 %
|
||
|
||
||T1||/||T2|| : 12.7388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.593199 |
|
||
| 1 3 | 3 2 | 183 | | 0.716373 |
|
||
| 1 3 | 4 2 | 184 | | 0.267553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.003229 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.003605 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (+) 28838 | -0.003691 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004783 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (+) 28842 | -0.003137 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.004544 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004773 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.008551 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005411 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.010286 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (+) 38856 | -0.003303 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.005271 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (+) 38857 | -0.003168 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007018 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.004578 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.005170 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.003640 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.004307 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.006980 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005020 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.008068 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.005379 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005974 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.004137 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.004931 |
|
||
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.003605 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.005515 |
|
||
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.003863 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.003694 |
|
||
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.003545 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.011786 |
|
||
| 3 2 1 2 | 12 13 3 2 | 58 251 | (-) 55808 | 0.003397 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006080 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.014476 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005805 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006198 |
|
||
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | 0.003428 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.004921 |
|
||
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.003259 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.005617 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.003370 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | 0.004160 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.004443 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.007193 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.004456 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.005519 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.004553 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (+) 56662 | -0.003303 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.005271 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (+) 56663 | -0.003168 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007018 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.003842 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.004366 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005575 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.003609 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.005779 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.003733 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.004434 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006440 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.003593 |
|
||
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.004511 |
|
||
| 4 2 2 2 | 11 17 2 2 | 137 255 | (-) 56779 | -0.003140 |
|
||
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.003476 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.004435 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.004625 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (+) 55697 | 0.003154 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.004615 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.005062 |
|
||
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | 0.003414 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.006531 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.004915 |
|
||
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.004468 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.006622 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.010336 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.006147 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003747 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.011647 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.007257 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.004720 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003747 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.004109 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.003709 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004773 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.008551 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005411 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.010286 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.004515 |
|
||
| 1 2 3 2 | 32 18 1 2 | 169 256 | (-) 57034 | -0.003631 |
|
||
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004502 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004959 |
|
||
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | -0.004419 |
|
||
| 1 2 3 2 | 12 19 2 2 | 192 257 | (+) 57280 | 0.003160 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005857 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.004578 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.005170 |
|
||
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.003670 |
|
||
| 3 3 1 3 | 20 5 4 1 | 89 266 | (-) 59184 | 0.003299 |
|
||
| 4 3 2 3 | 9 5 2 1 | 135 266 | (-) 59230 | 0.003294 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.003370 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.004515 |
|
||
| 4 1 1 2 | 10 7 4 1 | 43 122 | (+) 86291 | -0.003340 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003747 |
|
||
| 4 1 1 2 | 9 13 5 1 | 53 128 | (+) 87183 | -0.003146 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.009381 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006107 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.003823 |
|
||
| 4 1 1 2 | 1 32 4 2 | 34 190 | (+) 96278 | 0.003314 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.004113 |
|
||
| 4 1 1 2 | 11 34 1 2 | 11 192 | (-) 96549 | -0.003301 |
|
||
| 4 1 1 2 | 1 35 4 2 | 34 193 | (+) 96719 | 0.003683 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004668 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.003653 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.004405 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.005373 |
|
||
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.003694 |
|
||
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004370 |
|
||
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.004405 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.003631 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (+) 96499 | -0.003340 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.004133 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005199 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.005944 |
|
||
| 2 1 3 2 | 15 33 1 2 | 116 191 | (+) 96507 | 0.003425 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (+) 96653 | -0.003317 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.005064 |
|
||
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004993 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.003632 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003747 |
|
||
| 2 1 3 2 | 17 39 1 2 | 118 197 | (+) 97391 | 0.003146 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.004600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.199387
|
||
|
||
|
||
Printed all double excitations greater than 0.003130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1045 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2360 % / 0.6595 %
|
||
|
||
||T1||/||T2|| : 10.5200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.762579 |
|
||
| 1 3 | 3 2 | 183 | | -0.608942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.023344 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.027311 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.020734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.199102
|
||
|
||
|
||
Printed all double excitations greater than 0.018926
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5230011009 14.2315838988
|
||
2 0.5266849280 14.3318259335
|
||
3 0.5713809479 15.5480665049
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.764342748184049
|
||
@@ 4 2 -459.760658921079539
|
||
@@ 4 3 -459.715962901135072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1313 %
|
||
|
||
Double Excitation Contribution : 2.8687 %
|
||
|
||
||T1||/||T2|| : 5.8188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.693429 |
|
||
| 3 2 | 1 2 | 79 | | 0.693430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050503 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044868 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044868 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.197110
|
||
|
||
Printed all double excitations greater than 0.033874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2751 %
|
||
|
||
Double Excitation Contribution : 2.7249 %
|
||
|
||
||T1||/||T2|| : 5.9748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.693374 |
|
||
| 3 2 | 1 2 | 79 | | -0.693370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042255 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042256 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042256 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.197256
|
||
|
||
Printed all double excitations greater than 0.033015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6259 %
|
||
|
||
Double Excitation Contribution : 2.3741 %
|
||
|
||
||T1||/||T2|| : 6.4125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.693358 |
|
||
| 3 2 | 2 2 | 80 | | -0.693334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007351 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007351 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009852 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009210 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009853 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009211 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.007136 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.009052 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.012016 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.025199 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.011944 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.025199 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.011945 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008581 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.009108 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.016203 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.006431 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.015554 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.016203 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.006431 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.015554 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.025200 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.016205 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.011945 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.006432 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.015554 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.007137 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008582 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.009052 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.009108 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.012016 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.025200 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.016205 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.011945 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.006432 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.015555 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.007571 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.012914 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007808 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007806 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.007571 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.007571 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.007570 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.012914 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007806 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.012915 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.012915 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007807 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008719 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.008499 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.009707 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.008531 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.006571 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.008719 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.006981 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.010041 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011388 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016787 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.010950 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008395 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012898 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | 0.007359 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011739 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.013135 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007624 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.009707 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.022582 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.011275 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011165 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012897 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.008178 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008277 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008327 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.007562 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.013134 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007624 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.009707 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008719 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.007061 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.012722 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.013134 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.007743 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007624 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.013900 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009479 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012897 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.011142 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.009631 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.007470 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012898 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.008499 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.009708 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.008532 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.006571 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.008719 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.006981 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.011275 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011166 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012898 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.008179 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.010041 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011388 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.011143 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.009631 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.007471 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012898 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012898 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011739 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.013900 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008278 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008327 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | -0.007359 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.007062 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.012722 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.013134 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.007744 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007625 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009479 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012898 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.022581 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016788 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.010950 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008396 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.007562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.197612
|
||
|
||
Printed all double excitations greater than 0.006163
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5110453001 13.9062500092
|
||
2 0.5278537226 14.3636304529
|
||
3 0.5443866353 14.8135138926
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.776298549003400
|
||
@@ 4 2 -459.759490126464186
|
||
@@ 4 3 -459.742957213759325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1915 % / 0.5768 %
|
||
|
||
||T1||/||T2|| : 11.3650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.698206 |
|
||
| 3 2 | 1 2 | 79 | | 0.698207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019568 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199230
|
||
|
||
|
||
Printed all double excitations greater than 0.017530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1996 % / 0.6798 %
|
||
|
||
||T1||/||T2|| : 10.6166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.700356 |
|
||
| 3 2 | 1 2 | 79 | | -0.700356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024231 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199119
|
||
|
||
|
||
Printed all double excitations greater than 0.018755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1292 % / 0.4343 %
|
||
|
||
||T1||/||T2|| : 13.2833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.694693 |
|
||
| 3 2 | 2 2 | 80 | | 0.694652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003648 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003648 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004851 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004505 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004851 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004506 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003378 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004214 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.006846 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004225 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004664 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.011756 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005776 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004934 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003938 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003116 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.003940 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006956 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.003074 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007027 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004664 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.011755 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.003941 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006958 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005777 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.003074 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007027 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003378 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004214 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.006846 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004935 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003938 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004226 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003116 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | 0.003326 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005111 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003683 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004939 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003682 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.003988 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.003118 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.003985 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.003987 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.006308 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003855 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004939 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006518 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.006308 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | -0.003326 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004863 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | 0.003735 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003855 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005111 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004068 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006093 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003484 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004765 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004201 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003841 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.003181 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003224 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004304 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.003454 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003862 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004792 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003553 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005482 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006594 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005433 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004177 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003362 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004516 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.011241 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004041 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005177 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004391 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003452 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004018 |
|
||
| 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | -0.003192 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | -0.003199 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004091 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.003717 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005876 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003503 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.003420 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.006216 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.005730 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.006484 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.003784 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003786 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.006651 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004234 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.003958 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004600 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006375 |
|
||
| 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003140 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005102 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003869 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | 0.003021 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004071 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006096 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003485 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004767 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004202 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003841 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.003181 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003224 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004304 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.003454 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004041 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005177 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004391 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003863 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004792 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003553 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005482 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005103 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003869 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | 0.003022 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003140 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004516 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005878 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.006655 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003452 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004018 |
|
||
| 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | -0.003192 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | -0.003199 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004091 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003362 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.003420 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.006215 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.005730 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.006484 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.003784 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003786 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004600 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006375 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.011246 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004235 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006595 |
|
||
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.003958 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003502 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005433 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004178 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.003717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199436
|
||
|
||
|
||
Printed all double excitations greater than 0.003003
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.2873438490848343
|
||
Iter. 1: Coupled cluster CCSD energy : -460.2967299727820318
|
||
Iter. 2: Coupled cluster CCSD energy : -460.3009252054051785
|
||
Iter. 3: Coupled cluster CCSD energy : -460.3008606452531239
|
||
Iter. 4: Coupled cluster CCSD energy : -460.3008354254588994
|
||
Iter. 5: Coupled cluster CCSD energy : -460.3008423353175544
|
||
Iter. 6: Coupled cluster CCSD energy : -460.3008418472476819
|
||
Iter. 7: Coupled cluster CCSD energy : -460.3008417972126836
|
||
Iter. 8: Coupled cluster CCSD energy : -460.3008418568246043
|
||
Iter. 9: Coupled cluster CCSD energy : -460.3008418486400615
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.300841848640
|
||
Final 2-norm of the CC vector function: 4.47757625D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.9280491002
|
||
|
||
Total RSTAR energy: -460.2873438491
|
||
|
||
Total CCSD energy: -460.3008418486
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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 0.5200378082 14.1509486015
|
||
2 0.5513524816 15.0030642126
|
||
3 0.5669842977 15.4284275645
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.780804040483474
|
||
@@ 1 2 -459.749489367016622
|
||
@@ 1 3 -459.733857550986727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8134 %
|
||
|
||
Double Excitation Contribution : 3.1866 %
|
||
|
||
||T1||/||T2|| : 5.5120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.692091 |
|
||
| 3 3 | 1 2 | 285 | | -0.692091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.053653 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.053653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.196788
|
||
|
||
Printed all double excitations greater than 0.035702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9888 %
|
||
|
||
Double Excitation Contribution : 5.0112 %
|
||
|
||
||T1||/||T2|| : 4.3538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.929991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.051499 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.056334 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.056334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9348
|
||
|
||
Printed all single excitations greater than 0.194924
|
||
|
||
Printed all double excitations greater than 0.044771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7945 %
|
||
|
||
Double Excitation Contribution : 4.2055 %
|
||
|
||
||T1||/||T2|| : 4.7727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | 0.300008 |
|
||
| 2 2 | 1 2 | 239 | | 0.637441 |
|
||
| 3 3 | 1 2 | 285 | | 0.637441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.049822 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.071760 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.049822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.195749
|
||
|
||
Printed all double excitations greater than 0.041015
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4885848447 13.2950699289
|
||
2 0.5079566173 13.8222026755
|
||
3 0.5090122970 13.8509291820
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.812257003919342
|
||
@@ 1 2 -459.792885231333912
|
||
@@ 1 3 -459.791829551613830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2707 % / 0.4461 %
|
||
|
||
||T1||/||T2|| : 11.7693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.667547 |
|
||
| 3 3 | 1 2 | 285 | | 0.667547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.031827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9446
|
||
|
||
|
||
Printed all single excitations greater than 0.199282
|
||
|
||
|
||
Printed all double excitations greater than 0.016932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1874 % / 0.5606 %
|
||
|
||
||T1||/||T2|| : 11.5191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.653329 |
|
||
| 3 3 | 2 2 | 286 | | 0.653329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.005769 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.005411 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004158 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005723 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004103 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.009500 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004576 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004725 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.003566 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003532 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.004799 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005491 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005030 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005672 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003824 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005317 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004343 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006406 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.004470 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.003808 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.003979 |
|
||
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | -0.003481 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.003878 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.005769 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.005411 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004158 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005723 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004103 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.009500 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004576 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004725 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.003566 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003532 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.004799 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005491 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005030 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005672 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003824 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005317 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004343 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006406 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.004470 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.003808 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.003979 |
|
||
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | -0.003481 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.003878 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012804 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005867 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.007646 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006116 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008148 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004413 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006116 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008148 |
|
||
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | -0.004351 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007331 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004183 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004982 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007331 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004183 |
|
||
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003519 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004413 |
|
||
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003519 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004982 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012804 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005867 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003959 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004729 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004852 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.003536 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004856 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005536 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004244 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.013763 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007000 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.003593 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.008690 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.003924 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.004251 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.008728 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004576 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.013763 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.007000 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.008690 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004251 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.008728 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.003555 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003811 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.003555 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | -0.010735 |
|
||
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003646 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010735 |
|
||
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003646 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003811 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003959 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004729 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004852 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.003536 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004576 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.013763 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.007000 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.008690 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004251 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.008728 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004856 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005536 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004244 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.013763 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007000 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.003593 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.008690 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.003924 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.004251 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.008728 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003811 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.003555 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.003555 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9264
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.003459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1744 % / 0.7688 %
|
||
|
||
||T1||/||T2|| : 10.2484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.697205 |
|
||
| 3 3 | 1 2 | 285 | | -0.697205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.040065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199055
|
||
|
||
|
||
Printed all double excitations greater than 0.019423
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.3734408809 10.1618432906
|
||
2 0.4420183270 12.0279305245
|
||
3 0.4922151333 13.3938551069
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.927400967713368
|
||
@@ 2 2 -459.858823521614738
|
||
@@ 2 3 -459.808626715312926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2924 %
|
||
|
||
Double Excitation Contribution : 3.7076 %
|
||
|
||
||T1||/||T2|| : 5.0963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.961295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.078311 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.056466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.196257
|
||
|
||
Printed all double excitations greater than 0.038510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4445 %
|
||
|
||
Double Excitation Contribution : 3.5555 %
|
||
|
||
||T1||/||T2|| : 5.2082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.696555 |
|
||
| 1 2 | 3 2 | 161 | | 0.623506 |
|
||
| 1 2 | 4 2 | 162 | | 0.220434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.045081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.196412
|
||
|
||
Printed all double excitations greater than 0.037712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1163 %
|
||
|
||
Double Excitation Contribution : 3.8837 %
|
||
|
||
||T1||/||T2|| : 4.9748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.664759 |
|
||
| 1 2 | 3 2 | 161 | | 0.695147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.043785 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.057100 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.042587 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.055719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.196078
|
||
|
||
Printed all double excitations greater than 0.039414
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3631663527 9.8822591559
|
||
2 0.4057875630 11.0420412838
|
||
3 0.4831330670 13.1467195103
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.937675495924509
|
||
@@ 2 2 -459.895054285663889
|
||
@@ 2 3 -459.817708781653835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2349 % / 0.8311 %
|
||
|
||
||T1||/||T2|| : 9.6333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.957600 |
|
||
| 1 2 | 4 2 | 162 | | 0.219288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.033035 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.021210 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198931
|
||
|
||
|
||
Printed all double excitations greater than 0.020650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1480 % / 0.6578 %
|
||
|
||
||T1||/||T2|| : 11.0947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.585785 |
|
||
| 1 2 | 3 2 | 161 | | 0.720084 |
|
||
| 1 2 | 4 2 | 162 | | 0.268958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004255 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005043 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (+) 28792 | -0.003658 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005405 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005334 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.003752 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.003892 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007779 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004639 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009217 |
|
||
| 1 1 2 1 | 25 43 1 3 | 140 129 | (-) 28684 | -0.003727 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.006890 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008094 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.005010 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006005 |
|
||
| 4 1 3 1 | 10 4 1 4 | 211 133 | (-) 29647 | -0.003655 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.005166 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006081 |
|
||
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | -0.004157 |
|
||
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | 0.003926 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.008802 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.012132 |
|
||
| 2 2 1 2 | 17 6 2 1 | 40 221 | (+) 49100 | -0.003612 |
|
||
| 2 2 1 2 | 17 6 2 1 | 40 221 | (-) 49100 | 0.003699 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004638 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006324 |
|
||
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004311 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.004189 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.006495 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005479 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.004738 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007200 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.003869 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005866 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.014581 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008880 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.005646 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005348 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.005293 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.003797 |
|
||
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | -0.003706 |
|
||
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.004745 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.003658 |
|
||
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.004121 |
|
||
| 2 2 1 2 | 3 10 4 1 | 72 225 | (+) 50024 | 0.003613 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.005185 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005274 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006195 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006087 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006631 |
|
||
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.004010 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005919 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.006755 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.003732 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.005156 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.003607 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.005004 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.006628 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.005313 |
|
||
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.004782 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.007419 |
|
||
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004208 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.005937 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.007597 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.004970 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | 0.005218 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.003778 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.005725 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.011836 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004787 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.003655 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.006812 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005348 |
|
||
| 1 2 2 2 | 4 8 2 1 | 162 223 | (-) 49668 | 0.003867 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004538 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009810 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005311 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.012267 |
|
||
| 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004358 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006291 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.006469 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.008974 |
|
||
| 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004265 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005483 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004705 |
|
||
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | -0.004649 |
|
||
| 1 2 2 2 | 38 16 1 1 | 153 231 | (-) 51443 | -0.003960 |
|
||
| 1 2 2 2 | 39 16 1 1 | 154 231 | (-) 51444 | -0.003716 |
|
||
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004322 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.016333 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.006767 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.007103 |
|
||
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004311 |
|
||
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | 0.004297 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.003735 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005406 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.003660 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.005575 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.003958 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.005083 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004538 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009810 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005311 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.012267 |
|
||
| 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004358 |
|
||
| 2 3 1 3 | 3 11 1 2 | 3 295 | (-) 65565 | 0.003960 |
|
||
| 2 3 1 3 | 4 11 1 2 | 4 295 | (-) 65566 | 0.003716 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.006469 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.008974 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005919 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.006755 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.003658 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.004600 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.004121 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.006190 |
|
||
| 4 3 3 3 | 11 9 1 2 | 212 293 | (+) 65328 | 0.003613 |
|
||
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004219 |
|
||
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | -0.004157 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.004970 |
|
||
| 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004265 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006291 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.003778 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.004738 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005166 |
|
||
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004598 |
|
||
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004311 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005348 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005403 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.005435 |
|
||
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.003915 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.006043 |
|
||
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004201 |
|
||
| 2 4 3 2 | 3 6 1 1 | 104 121 | (-) 86205 | -0.003733 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.005725 |
|
||
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004311 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.199193
|
||
|
||
|
||
Printed all double excitations greater than 0.003591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2192 % / 0.8540 %
|
||
|
||
||T1||/||T2|| : 9.6010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.765436 |
|
||
| 1 2 | 3 2 | 161 | | -0.602353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.024468 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.029643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198924
|
||
|
||
|
||
Printed all double excitations greater than 0.020719
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.3734408809 10.1618432906
|
||
2 0.4420183270 12.0279305245
|
||
3 0.4922151333 13.3938551069
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.927400967713709
|
||
@@ 3 2 -459.858823521615079
|
||
@@ 3 3 -459.808626715313096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2924 %
|
||
|
||
Double Excitation Contribution : 3.7076 %
|
||
|
||
||T1||/||T2|| : 5.0963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.961295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.078311 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.056466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.196257
|
||
|
||
Printed all double excitations greater than 0.038510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4445 %
|
||
|
||
Double Excitation Contribution : 3.5555 %
|
||
|
||
||T1||/||T2|| : 5.2082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.696555 |
|
||
| 1 3 | 3 2 | 183 | | 0.623506 |
|
||
| 1 3 | 4 2 | 184 | | 0.220434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.045081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.196412
|
||
|
||
Printed all double excitations greater than 0.037712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1163 %
|
||
|
||
Double Excitation Contribution : 3.8837 %
|
||
|
||
||T1||/||T2|| : 4.9748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.664759 |
|
||
| 1 3 | 3 2 | 183 | | 0.695147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.043785 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.055719 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.042587 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.057100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.196078
|
||
|
||
Printed all double excitations greater than 0.039414
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3631663527 9.8822591559
|
||
2 0.4057875630 11.0420412838
|
||
3 0.4831330670 13.1467195103
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.937675495924850
|
||
@@ 3 2 -459.895054285664287
|
||
@@ 3 3 -459.817708781654062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2349 % / 0.8311 %
|
||
|
||
||T1||/||T2|| : 9.6333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.957600 |
|
||
| 1 3 | 4 2 | 184 | | 0.219288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.033035 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028288 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.021210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198931
|
||
|
||
|
||
Printed all double excitations greater than 0.020650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1480 % / 0.6578 %
|
||
|
||
||T1||/||T2|| : 11.0947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.585785 |
|
||
| 1 3 | 3 2 | 183 | | 0.720084 |
|
||
| 1 3 | 4 2 | 184 | | 0.268958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004255 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005043 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (+) 28838 | -0.003658 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005405 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005334 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004538 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009810 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005311 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.012267 |
|
||
| 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004358 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.006469 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.008974 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005919 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.006755 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.003752 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.003892 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007779 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004639 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009217 |
|
||
| 1 1 3 1 | 3 43 1 3 | 140 129 | (-) 28684 | -0.003727 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.006890 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008094 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.005010 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006005 |
|
||
| 1 1 3 1 | 31 4 2 4 | 211 133 | (-) 29647 | -0.003655 |
|
||
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.004600 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.006190 |
|
||
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004219 |
|
||
| 1 1 3 1 | 1 4 1 5 | 138 176 | (-) 39163 | 0.003960 |
|
||
| 1 1 3 1 | 2 4 1 5 | 139 176 | (-) 39164 | 0.003716 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.003732 |
|
||
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004208 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.012132 |
|
||
| 3 2 1 2 | 12 13 3 2 | 58 251 | (-) 55808 | 0.003699 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006324 |
|
||
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004311 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.016333 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.006767 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.007103 |
|
||
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004311 |
|
||
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | 0.004297 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.005937 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.007597 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.004970 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | 0.005218 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.003778 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.004189 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.006495 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005479 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.004738 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007200 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.003869 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005866 |
|
||
| 3 2 1 2 | 3 16 3 2 | 49 254 | (-) 56468 | 0.003867 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.006469 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.008974 |
|
||
| 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004265 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.003735 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.005185 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005406 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.003660 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.005575 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.003958 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.005083 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006631 |
|
||
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.004745 |
|
||
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.004010 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.005156 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.005004 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.005166 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006081 |
|
||
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | 0.004157 |
|
||
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | 0.003926 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.006628 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.005313 |
|
||
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.004782 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.007419 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.011836 |
|
||
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.003655 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.006812 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005348 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.014581 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008880 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.005646 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005348 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.005293 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.003797 |
|
||
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | -0.003706 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004538 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009810 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005311 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.012267 |
|
||
| 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004358 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006291 |
|
||
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004705 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005274 |
|
||
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | -0.004649 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006195 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005919 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.006755 |
|
||
| 1 2 3 2 | 37 23 2 2 | 217 261 | (-) 58197 | 0.003960 |
|
||
| 1 2 3 2 | 38 23 2 2 | 218 261 | (-) 58198 | 0.003716 |
|
||
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004322 |
|
||
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | -0.004157 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.004970 |
|
||
| 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004265 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006291 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.003778 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.004738 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005348 |
|
||
| 4 1 1 2 | 9 13 5 1 | 53 128 | (+) 87183 | -0.003613 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.008802 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.005725 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.003658 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.005435 |
|
||
| 4 1 1 2 | 11 34 1 2 | 11 192 | (-) 96549 | -0.003733 |
|
||
| 4 1 1 2 | 1 35 4 2 | 34 193 | (+) 96719 | 0.003612 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004787 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.003915 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.004121 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.006043 |
|
||
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004201 |
|
||
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004598 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.003658 |
|
||
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.004121 |
|
||
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004311 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.003607 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005166 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005483 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006087 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.005725 |
|
||
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004638 |
|
||
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004311 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005348 |
|
||
| 2 1 3 2 | 17 39 1 2 | 118 197 | (+) 97391 | 0.003613 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.199193
|
||
|
||
|
||
Printed all double excitations greater than 0.003591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2192 % / 0.8540 %
|
||
|
||
||T1||/||T2|| : 9.6010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.765436 |
|
||
| 1 3 | 3 2 | 183 | | -0.602353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.024468 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.029643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198924
|
||
|
||
|
||
Printed all double excitations greater than 0.020719
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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 0.5200380330 14.1509547209
|
||
2 0.5237378412 14.2516316233
|
||
3 0.5653381932 15.3836347827
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.780803815597494
|
||
@@ 4 2 -459.777104007400055
|
||
@@ 4 3 -459.735503655478112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1800 %
|
||
|
||
Double Excitation Contribution : 3.8200 %
|
||
|
||
||T1||/||T2|| : 5.0177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.689823 |
|
||
| 3 2 | 1 2 | 79 | | 0.689823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.058094 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.048859 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.048859 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.058094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196143
|
||
|
||
Printed all double excitations greater than 0.039090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3771 %
|
||
|
||
Double Excitation Contribution : 3.6229 %
|
||
|
||
||T1||/||T2|| : 5.1578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.689801 |
|
||
| 3 2 | 1 2 | 79 | | -0.689801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.046050 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.046050 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.046050 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.046050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196344
|
||
|
||
Printed all double excitations greater than 0.038068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4363 %
|
||
|
||
Double Excitation Contribution : 3.5637 %
|
||
|
||
||T1||/||T2|| : 5.2020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.688744 |
|
||
| 3 2 | 2 2 | 80 | | -0.688722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009071 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010554 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009072 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010554 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.008681 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010793 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.015892 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.030032 |
|
||
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.007701 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.015449 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.030032 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015449 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011244 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.011306 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.007883 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.021292 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.008513 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.008812 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.018836 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.021292 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.008812 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018837 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.030033 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.021292 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015449 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.008812 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018836 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.008682 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011244 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010793 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.011307 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.015893 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.007883 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.030033 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.021292 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.008513 |
|
||
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.007702 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.015449 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.008812 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.018837 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.011189 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.014805 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007776 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007776 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.011189 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.011189 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.011189 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.014805 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007776 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.014806 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.014806 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007776 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011538 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.010963 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.015872 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.011268 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.011538 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.008608 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.010458 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012825 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.018495 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011079 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008733 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018167 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013245 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.019029 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011515 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.015873 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009478 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.030335 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.015383 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013479 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018167 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012049 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.007919 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008932 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.008360 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.019029 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011515 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.015872 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011538 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.008714 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.007778 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.016758 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.019029 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009579 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.011515 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.014760 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009498 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018167 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010025 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008008 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.007634 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018167 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009478 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.010963 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.015873 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.011268 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.011539 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.008608 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.015384 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013480 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018167 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012049 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.010459 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012826 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010026 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008009 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.007634 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018167 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018167 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013246 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.014760 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.007920 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008932 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.008714 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.007778 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.016759 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.019029 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009579 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.011516 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009498 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018167 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.030336 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.018496 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011079 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008733 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.008361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196404
|
||
|
||
Printed all double excitations greater than 0.007551
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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 0.5090128472 13.8509441524
|
||
2 0.5243355997 14.2678974597
|
||
3 0.5402340209 14.7005155058
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.791829001461679
|
||
@@ 4 2 -459.776506248892304
|
||
@@ 4 3 -459.760607827745673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1744 % / 0.7687 %
|
||
|
||
||T1||/||T2|| : 10.2486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.697203 |
|
||
| 3 2 | 1 2 | 79 | | 0.697203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021889 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199055
|
||
|
||
|
||
Printed all double excitations greater than 0.019423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1861 % / 0.9345 %
|
||
|
||
||T1||/||T2|| : 9.3934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.699347 |
|
||
| 3 2 | 1 2 | 79 | | -0.699347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027946 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198876
|
||
|
||
|
||
Printed all double excitations greater than 0.021172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1294 % / 0.6509 %
|
||
|
||
||T1||/||T2|| : 11.2763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.693778 |
|
||
| 3 2 | 2 2 | 80 | | 0.693778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003790 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003790 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005001 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005408 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005001 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005408 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004225 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004817 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.003991 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007383 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005105 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004343 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.015090 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007815 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005267 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004343 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004156 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.009988 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.004382 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008991 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004343 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.015090 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004156 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.009988 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007815 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.004382 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008991 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004225 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004817 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.003991 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007383 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005267 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004343 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005105 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005565 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003716 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005112 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003716 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.006012 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.004298 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.004118 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.006012 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.007574 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004170 |
|
||
| 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | -0.003576 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005112 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006309 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.007574 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005209 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | 0.003932 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004170 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005565 |
|
||
| 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | -0.003576 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005363 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006222 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003681 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.008182 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005653 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003604 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005920 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004341 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003625 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005275 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003648 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006510 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006855 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005687 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004527 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004774 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.015003 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005291 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006322 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005947 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004040 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003675 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004127 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004723 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004369 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.004920 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004402 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.003895 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008502 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.005814 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.009842 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004860 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005803 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.007598 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004477 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003552 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004834 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009258 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004996 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003778 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005363 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006222 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003681 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.008182 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005653 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003604 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005920 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004341 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005291 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006322 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005947 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004040 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003625 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005275 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003648 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006510 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004996 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003778 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004774 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.004920 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.007598 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003675 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004127 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004723 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004402 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.003895 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008502 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.005814 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.009842 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004860 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005803 |
|
||
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003552 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004834 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009258 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.015003 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004477 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006855 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005687 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004527 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199218
|
||
|
||
|
||
Printed all double excitations greater than 0.003533
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.3008418486400615
|
||
Iter. 1: Coupled cluster CC3 energy : -460.3109446635661470
|
||
Iter. 2: Coupled cluster CC3 energy : -460.3113114748331327
|
||
Iter. 3: Coupled cluster CC3 energy : -460.3114554528668805
|
||
Iter. 4: Coupled cluster CC3 energy : -460.3114574789914855
|
||
Iter. 5: Coupled cluster CC3 energy : -460.3114537513795881
|
||
Iter. 6: Coupled cluster CC3 energy : -460.3114542463399630
|
||
Iter. 7: Coupled cluster CC3 energy : -460.3114543135376948
|
||
Iter. 8: Coupled cluster CC3 energy : -460.3114543076407017
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.311454307641
|
||
Final 2-norm of the CC vector function: 6.74783940D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.9280491002
|
||
|
||
Total RSTAR energy: -460.3008418486
|
||
|
||
Total CC3 energy: -460.3114543076
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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= 0.566984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5177674168 14.0891681103
|
||
2 0.5479870507 14.9114861787
|
||
3 0.5631158547 15.3231618775
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.793686890826677
|
||
@@ 1 2 -459.763467256939634
|
||
@@ 1 3 -459.748338452922667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2119 %
|
||
|
||
Double Excitation Contribution : 3.7881 %
|
||
|
||
||T1||/||T2|| : 5.0397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.689969 |
|
||
| 3 3 | 1 2 | 285 | | -0.689969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060311 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.196175
|
||
|
||
Printed all double excitations greater than 0.038926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5413 %
|
||
|
||
Double Excitation Contribution : 6.4587 %
|
||
|
||
||T1||/||T2|| : 3.8057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.925621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060115 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.068987 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.052319 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.068987 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.052319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9356
|
||
|
||
Printed all single excitations greater than 0.193434
|
||
|
||
Printed all double excitations greater than 0.050828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7155 %
|
||
|
||
Double Excitation Contribution : 5.2845 %
|
||
|
||
||T1||/||T2|| : 4.2336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | 0.285595 |
|
||
| 2 2 | 1 2 | 239 | | 0.640817 |
|
||
| 3 3 | 1 2 | 285 | | 0.640817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057368 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.087635 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.194644
|
||
|
||
Printed all double excitations greater than 0.045976
|
||
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= 0.563116
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517769 14.089218
|
||
2 0.547988 14.911518
|
||
3 0.563121 15.323291
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.748333699971624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2119 %
|
||
|
||
Double Excitation Contribution : 3.7881 %
|
||
|
||
||T1||/||T2|| : 5.0397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.689969 |
|
||
| 3 3 | 1 2 | 285 | | -0.689969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060311 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.196175
|
||
|
||
Printed all double excitations greater than 0.038926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5417 %
|
||
|
||
Double Excitation Contribution : 6.4583 %
|
||
|
||
||T1||/||T2|| : 3.8058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.925607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060113 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.068984 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.052318 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.068984 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.052318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9356
|
||
|
||
Printed all single excitations greater than 0.193434
|
||
|
||
Printed all double excitations greater than 0.050826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7169 %
|
||
|
||
Double Excitation Contribution : 5.2831 %
|
||
|
||
||T1||/||T2|| : 4.2342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | 0.285600 |
|
||
| 2 2 | 1 2 | 239 | | 0.640813 |
|
||
| 3 3 | 1 2 | 285 | | 0.640813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057356 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.087611 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.194645
|
||
|
||
Printed all double excitations greater than 0.045970
|
||
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= 0.547988
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517791 14.089815
|
||
2 0.548012 14.912162
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.763442433912530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2159 %
|
||
|
||
Double Excitation Contribution : 3.7841 %
|
||
|
||
||T1||/||T2|| : 5.0425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.689984 |
|
||
| 3 3 | 1 2 | 285 | | -0.689984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060259 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.196179
|
||
|
||
Printed all double excitations greater than 0.038905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5517 %
|
||
|
||
Double Excitation Contribution : 6.4483 %
|
||
|
||
||T1||/||T2|| : 3.8089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.925665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060055 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.068881 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.052265 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.068881 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.052265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9356
|
||
|
||
Printed all single excitations greater than 0.193444
|
||
|
||
Printed all double excitations greater than 0.050787
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.517791
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517829 14.090846
|
||
|
||
Converged root to diff. -0.000038 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.793625245651128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2228 %
|
||
|
||
Double Excitation Contribution : 3.7772 %
|
||
|
||
||T1||/||T2|| : 5.0472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.690009 |
|
||
| 3 3 | 1 2 | 285 | | -0.690009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.060173 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.060173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.196186
|
||
|
||
Printed all double excitations greater than 0.038870
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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= 0.509012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4877727649 13.2729721126
|
||
2 0.5073068581 13.8045218270
|
||
3 0.5075996588 13.8124893397
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.823681542750592
|
||
@@ 1 2 -459.804147449581194
|
||
@@ 1 3 -459.803854648869446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3423 % / 0.5107 %
|
||
|
||
||T1||/||T2|| : 10.7810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.668319 |
|
||
| 3 3 | 1 2 | 285 | | 0.668319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
|
||
Printed all single excitations greater than 0.199145
|
||
|
||
|
||
Printed all double excitations greater than 0.018472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2109 % / 0.9340 %
|
||
|
||
||T1||/||T2|| : 9.2920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.696626 |
|
||
| 3 3 | 1 2 | 285 | | -0.696626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198852
|
||
|
||
|
||
Printed all double excitations greater than 0.021400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1352 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2192 % / 0.6456 %
|
||
|
||
||T1||/||T2|| : 10.7067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.652825 |
|
||
| 3 3 | 2 2 | 286 | | 0.652825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.006540 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.006052 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004630 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006423 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004336 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.010408 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004919 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.005012 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.004594 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.004087 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.005391 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004011 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.006371 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005616 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.006142 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.004052 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005492 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004724 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006931 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.004650 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.004254 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004407 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.004140 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.006540 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.006052 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004630 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006423 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004336 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.010408 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004919 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.005012 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.004594 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.004087 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.005391 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004011 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.006371 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005616 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.006142 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.004052 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005492 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004724 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006931 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.004650 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.004254 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004407 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.004140 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014382 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.006220 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.008589 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007318 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009495 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004639 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007318 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009495 |
|
||
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | -0.004890 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.008102 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004529 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.005231 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.008102 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004529 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004639 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.005231 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014382 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.006220 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.004021 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.005009 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004962 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.003757 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.005244 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.006082 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004552 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.014827 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007309 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.003742 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.003966 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004108 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.009569 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.004164 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.004431 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.009051 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004919 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014827 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.007309 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.003742 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.009569 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004431 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.009051 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.004493 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003922 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.004493 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | -0.011319 |
|
||
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003747 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.011319 |
|
||
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003747 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003922 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.004021 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.005009 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004962 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.003757 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004919 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014827 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.007309 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.003742 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.009569 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004431 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.009051 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.005244 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.006082 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004552 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.014827 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007309 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.003742 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.003966 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004108 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.009569 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.004164 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.004431 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.009051 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003922 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.004493 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.004493 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9261
|
||
|
||
|
||
Printed all single excitations greater than 0.199133
|
||
|
||
|
||
Printed all double excitations greater than 0.003720
|
||
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= 0.507600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.487772 13.272964
|
||
2 0.507306 13.804512
|
||
3 0.507600 13.812495
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.803854439198005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3423 % / 0.5107 %
|
||
|
||
||T1||/||T2|| : 10.7810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.668320 |
|
||
| 3 3 | 1 2 | 285 | | 0.668320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
|
||
Printed all single excitations greater than 0.199145
|
||
|
||
|
||
Printed all double excitations greater than 0.018472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2109 % / 0.9340 %
|
||
|
||
||T1||/||T2|| : 9.2920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.696626 |
|
||
| 3 3 | 1 2 | 285 | | -0.696626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198852
|
||
|
||
|
||
Printed all double excitations greater than 0.021400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1352 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2192 % / 0.6456 %
|
||
|
||
||T1||/||T2|| : 10.7067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.652825 |
|
||
| 3 3 | 2 2 | 286 | | 0.652825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.006541 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.006052 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004630 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006423 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004336 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.010408 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004919 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.005012 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.004594 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.004087 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.005391 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004011 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.006371 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.005616 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.006142 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.004052 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005492 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004724 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006931 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | 0.004650 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.004254 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004407 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.004140 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.006541 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.006052 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004630 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006423 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004336 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.010408 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004919 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.005012 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.004594 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.004087 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.005391 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004011 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.006371 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.005616 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.006142 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.004052 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005492 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004724 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006931 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | 0.004650 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.004254 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004407 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.004140 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014382 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.006220 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.008589 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007318 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009495 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004639 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007318 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009495 |
|
||
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | -0.004890 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.008102 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004529 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.005231 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.008102 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004529 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004639 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.005231 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014382 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.006220 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.004021 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.005009 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004962 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.003757 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.005244 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.006082 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004552 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.014827 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007309 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | 0.003742 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.003966 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.004108 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.009569 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.004164 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.004431 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.009051 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004919 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014827 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.007309 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | -0.003742 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.009569 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004431 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.009051 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.004493 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003922 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.004493 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | -0.011319 |
|
||
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003747 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.011319 |
|
||
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003747 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003922 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.004021 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.005009 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004962 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.003757 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004919 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014827 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.007309 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | -0.003742 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.009569 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004431 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.009051 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.005244 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.006082 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004552 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.014827 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007309 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | -0.003742 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.003966 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.004108 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.009569 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.004164 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.004431 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.009051 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003922 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.004493 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.004493 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9261
|
||
|
||
|
||
Printed all single excitations greater than 0.199133
|
||
|
||
|
||
Printed all double excitations greater than 0.003720
|
||
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= 0.507306
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.487772 13.272962
|
||
2 0.507306 13.804509
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.804147904696549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3423 % / 0.5107 %
|
||
|
||
||T1||/||T2|| : 10.7810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.668320 |
|
||
| 3 3 | 1 2 | 285 | | 0.668320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
|
||
Printed all single excitations greater than 0.199145
|
||
|
||
|
||
Printed all double excitations greater than 0.018472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2109 % / 0.9340 %
|
||
|
||
||T1||/||T2|| : 9.2920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.696626 |
|
||
| 3 3 | 1 2 | 285 | | -0.696626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198852
|
||
|
||
|
||
Printed all double excitations greater than 0.021400
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.487772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.487768 13.272853
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.823685931450939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3423 % / 0.5107 %
|
||
|
||
||T1||/||T2|| : 10.7810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.668320 |
|
||
| 3 3 | 1 2 | 285 | | 0.668320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
|
||
Printed all single excitations greater than 0.199145
|
||
|
||
|
||
Printed all double excitations greater than 0.018472
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.492215
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3708276840 10.0907345838
|
||
2 0.4403290390 11.9819626586
|
||
3 0.4896442592 13.3238980624
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.940626623684068
|
||
@@ 2 2 -459.871125268655476
|
||
@@ 2 3 -459.821810048472059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4316 %
|
||
|
||
Double Excitation Contribution : 4.5684 %
|
||
|
||
||T1||/||T2|| : 4.5705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.956851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.090402 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.068628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.195378
|
||
|
||
Printed all double excitations greater than 0.042748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8857 %
|
||
|
||
Double Excitation Contribution : 4.1143 %
|
||
|
||
||T1||/||T2|| : 4.8276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.699318 |
|
||
| 1 2 | 3 2 | 161 | | 0.617896 |
|
||
| 1 2 | 4 2 | 162 | | 0.218094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.051709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.195842
|
||
|
||
Printed all double excitations greater than 0.040568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3082 %
|
||
|
||
Double Excitation Contribution : 4.6918 %
|
||
|
||
||T1||/||T2|| : 4.5071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.657707 |
|
||
| 1 2 | 3 2 | 161 | | 0.695827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.052085 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.064885 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.048689 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.062749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195252
|
||
|
||
Printed all double excitations greater than 0.043321
|
||
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= 0.489644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370829 10.090759
|
||
2 0.440331 11.982025
|
||
3 0.489646 13.323941
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.821808488119757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4316 %
|
||
|
||
Double Excitation Contribution : 4.5684 %
|
||
|
||
||T1||/||T2|| : 4.5705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.956851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.090402 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.068628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.195378
|
||
|
||
Printed all double excitations greater than 0.042748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8857 %
|
||
|
||
Double Excitation Contribution : 4.1143 %
|
||
|
||
||T1||/||T2|| : 4.8276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.699322 |
|
||
| 1 2 | 3 2 | 161 | | 0.617892 |
|
||
| 1 2 | 4 2 | 162 | | 0.218093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.051709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.195842
|
||
|
||
Printed all double excitations greater than 0.040568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3082 %
|
||
|
||
Double Excitation Contribution : 4.6918 %
|
||
|
||
||T1||/||T2|| : 4.5071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.657700 |
|
||
| 1 2 | 3 2 | 161 | | 0.695834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.052085 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.064886 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.048689 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.062748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195252
|
||
|
||
Printed all double excitations greater than 0.043321
|
||
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= 0.440331
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370883 10.092242
|
||
2 0.440391 11.983659
|
||
|
||
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.871062944525931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4504 %
|
||
|
||
Double Excitation Contribution : 4.5496 %
|
||
|
||
||T1||/||T2|| : 4.5804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.956952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.090104 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.068322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.195397
|
||
|
||
Printed all double excitations greater than 0.042660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8953 %
|
||
|
||
Double Excitation Contribution : 4.1047 %
|
||
|
||
||T1||/||T2|| : 4.8335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.699385 |
|
||
| 1 2 | 3 2 | 161 | | 0.617910 |
|
||
| 1 2 | 4 2 | 162 | | 0.218053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.051576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.195852
|
||
|
||
Printed all double excitations greater than 0.040520
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.370883
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370956 10.094235
|
||
|
||
Converged root to diff. -0.000073 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -459.940497987331469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4742 %
|
||
|
||
Double Excitation Contribution : 4.5258 %
|
||
|
||
||T1||/||T2|| : 4.5930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.957077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.089729 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.067933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195422
|
||
|
||
Printed all double excitations greater than 0.042548
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.483133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3611525108 9.8274597290
|
||
2 0.4051390325 11.0243938723
|
||
3 0.4810832024 13.0909398572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.950301796870804
|
||
@@ 2 2 -459.906315275122211
|
||
@@ 2 3 -459.830371105250606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3047 % / 1.0258 %
|
||
|
||
||T1||/||T2|| : 8.6115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.956970 |
|
||
| 1 2 | 4 2 | 162 | | 0.217301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.038412 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.026365 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198665
|
||
|
||
|
||
Printed all double excitations greater than 0.023070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1753 % / 0.7602 %
|
||
|
||
||T1||/||T2|| : 10.2905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.590827 |
|
||
| 1 2 | 3 2 | 161 | | 0.716695 |
|
||
| 1 2 | 4 2 | 162 | | 0.268056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | -0.003995 |
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004700 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005604 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (+) 28792 | -0.003987 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005874 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005537 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.004166 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008378 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004932 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009825 |
|
||
| 1 1 2 1 | 25 43 1 3 | 140 129 | (-) 28684 | -0.003908 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.007644 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008904 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.005195 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006162 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.004356 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.005718 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006672 |
|
||
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | -0.004569 |
|
||
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | 0.004153 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.010899 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.014624 |
|
||
| 2 2 1 2 | 17 6 2 1 | 40 221 | (+) 49100 | -0.004096 |
|
||
| 2 2 1 2 | 17 6 2 1 | 40 221 | (-) 49100 | 0.004141 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005181 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006958 |
|
||
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004487 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.004948 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.007656 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006248 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.005295 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007737 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.003945 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006042 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016458 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009518 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.005988 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005497 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.005437 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.004276 |
|
||
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | -0.003955 |
|
||
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.005019 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.004146 |
|
||
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.004476 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.005614 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005693 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006516 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006565 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007121 |
|
||
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.004204 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006149 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.006968 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.004245 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.006045 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.004290 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.005992 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.007874 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.006032 |
|
||
| 1 2 2 2 | 38 5 1 1 | 153 220 | (-) 48990 | -0.004030 |
|
||
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.005291 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.008077 |
|
||
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004420 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.006460 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.008144 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.005371 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | 0.005439 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.003950 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006929 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.013832 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.005316 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.003928 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007336 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005497 |
|
||
| 1 2 2 2 | 4 8 2 1 | 162 223 | (-) 49668 | 0.004117 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004854 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.010592 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005644 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013072 |
|
||
| 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004660 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006684 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.007198 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.009804 |
|
||
| 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004727 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.003883 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.006071 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.005153 |
|
||
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | -0.005017 |
|
||
| 1 2 2 2 | 38 16 1 1 | 153 231 | (-) 51443 | -0.004123 |
|
||
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004519 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.018867 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.007420 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.007667 |
|
||
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004487 |
|
||
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | 0.004468 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.003910 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005906 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.003949 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006037 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004306 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.005413 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004854 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.010592 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005644 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013072 |
|
||
| 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004660 |
|
||
| 2 3 1 3 | 3 11 1 2 | 3 295 | (-) 65565 | 0.004123 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.007198 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.009804 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.006149 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.006968 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.004146 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.005155 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.004476 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.006670 |
|
||
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004412 |
|
||
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | -0.004569 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.005371 |
|
||
| 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004727 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006684 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.003950 |
|
||
| 2 3 3 1 | 21 22 2 3 | 145 68 | (-) 78455 | -0.004030 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.005295 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005750 |
|
||
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004845 |
|
||
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004487 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005497 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005586 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.006039 |
|
||
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.004288 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.006496 |
|
||
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004386 |
|
||
| 2 4 3 2 | 3 6 1 1 | 104 121 | (-) 86205 | -0.004049 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.006176 |
|
||
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004487 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199062
|
||
|
||
|
||
Printed all double excitations greater than 0.003869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2805 % / 1.0439 %
|
||
|
||
||T1||/||T2|| : 8.6316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.762349 |
|
||
| 1 2 | 3 2 | 161 | | -0.604411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025178 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029090 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.034096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023017
|
||
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= 0.481083
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361151 9.827411
|
||
2 0.405139 11.024401
|
||
3 0.481082 13.090907
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.830372296505857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3047 % / 1.0258 %
|
||
|
||
||T1||/||T2|| : 8.6115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.956971 |
|
||
| 1 2 | 4 2 | 162 | | 0.217299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.038412 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.026365 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198665
|
||
|
||
|
||
Printed all double excitations greater than 0.023070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1753 % / 0.7602 %
|
||
|
||
||T1||/||T2|| : 10.2905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.590830 |
|
||
| 1 2 | 3 2 | 161 | | 0.716693 |
|
||
| 1 2 | 4 2 | 162 | | 0.268057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | -0.003995 |
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004700 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005604 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (+) 28792 | -0.003987 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005874 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005537 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.004166 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008378 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004932 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009825 |
|
||
| 1 1 2 1 | 25 43 1 3 | 140 129 | (-) 28684 | -0.003908 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.007644 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008904 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.005195 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006162 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.004356 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.005718 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006672 |
|
||
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | -0.004569 |
|
||
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | 0.004153 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.010900 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.014624 |
|
||
| 2 2 1 2 | 17 6 2 1 | 40 221 | (+) 49100 | -0.004096 |
|
||
| 2 2 1 2 | 17 6 2 1 | 40 221 | (-) 49100 | 0.004141 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005181 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006958 |
|
||
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004487 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.004948 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.007656 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006248 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.005295 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007737 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.003945 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006042 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016458 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009517 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.005988 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005497 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.005437 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.004276 |
|
||
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | -0.003955 |
|
||
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.005019 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.004146 |
|
||
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.004476 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.005614 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005693 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006516 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006565 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007121 |
|
||
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.004204 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006149 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.006968 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.004245 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.006045 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.004290 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.005992 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.007874 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.006032 |
|
||
| 1 2 2 2 | 38 5 1 1 | 153 220 | (-) 48990 | -0.004030 |
|
||
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.005291 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.008077 |
|
||
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004420 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.006460 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.008144 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.005371 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | 0.005439 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.003950 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006929 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.013832 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.005316 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.003928 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007336 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005497 |
|
||
| 1 2 2 2 | 4 8 2 1 | 162 223 | (-) 49668 | 0.004117 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004854 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.010592 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005644 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013072 |
|
||
| 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004660 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006684 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.007198 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.009804 |
|
||
| 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004727 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.003883 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.006071 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.005153 |
|
||
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | -0.005017 |
|
||
| 1 2 2 2 | 38 16 1 1 | 153 231 | (-) 51443 | -0.004123 |
|
||
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004519 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.018867 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.007420 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.007667 |
|
||
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004487 |
|
||
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | 0.004468 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.003910 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005906 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.003949 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006037 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004306 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.005413 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004854 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.010592 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005644 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013072 |
|
||
| 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004660 |
|
||
| 2 3 1 3 | 3 11 1 2 | 3 295 | (-) 65565 | 0.004123 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.007198 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.009804 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.006149 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.006968 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.004146 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.005155 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.004476 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.006670 |
|
||
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004412 |
|
||
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | -0.004569 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.005371 |
|
||
| 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004727 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006684 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.003950 |
|
||
| 2 3 3 1 | 21 22 2 3 | 145 68 | (-) 78455 | -0.004030 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.005295 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005750 |
|
||
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004845 |
|
||
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004487 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005497 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005586 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.006039 |
|
||
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.004288 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.006496 |
|
||
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004386 |
|
||
| 2 4 3 2 | 3 6 1 1 | 104 121 | (-) 86205 | -0.004049 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.006176 |
|
||
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004487 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199062
|
||
|
||
|
||
Printed all double excitations greater than 0.003869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2805 % / 1.0439 %
|
||
|
||
||T1||/||T2|| : 8.6316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.762345 |
|
||
| 1 2 | 3 2 | 161 | | -0.604416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.025178 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.029089 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.034096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023017
|
||
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= 0.405139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361220 9.829293
|
||
2 0.405211 11.026340
|
||
|
||
Converged root to diff. -0.000071 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.906243770798483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3024 % / 1.0196 %
|
||
|
||
||T1||/||T2|| : 8.6397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.957021 |
|
||
| 1 2 | 4 2 | 162 | | 0.217270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.038217 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.026164 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198674
|
||
|
||
|
||
Printed all double excitations greater than 0.022995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0675 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1746 % / 0.7579 %
|
||
|
||
||T1||/||T2|| : 10.3071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.590869 |
|
||
| 1 2 | 3 2 | 161 | | 0.716699 |
|
||
| 1 2 | 4 2 | 162 | | 0.268045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | -0.003987 |
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004691 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005596 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (+) 28792 | -0.003979 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005864 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | -0.005533 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.004160 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008366 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004924 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009811 |
|
||
| 1 1 2 1 | 25 43 1 3 | 140 129 | (-) 28684 | -0.003905 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.007632 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008890 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | -0.005193 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006160 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | -0.004335 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | -0.005705 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006663 |
|
||
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | -0.004562 |
|
||
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | 0.004150 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.010843 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.014560 |
|
||
| 2 2 1 2 | 17 6 2 1 | 40 221 | (+) 49100 | -0.004086 |
|
||
| 2 2 1 2 | 17 6 2 1 | 40 221 | (-) 49100 | 0.004133 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005171 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006948 |
|
||
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004485 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.004923 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.007620 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006228 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | -0.005287 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007725 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.003944 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006040 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016416 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009504 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.005984 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005495 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | 0.005434 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.004263 |
|
||
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | -0.003952 |
|
||
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | 0.005011 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.004135 |
|
||
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | 0.004466 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.005605 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005682 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006506 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006551 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007108 |
|
||
| 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.004198 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.006147 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.006965 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | -0.004229 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.006011 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | 0.004270 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | -0.005967 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.007840 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.006014 |
|
||
| 1 2 2 2 | 38 5 1 1 | 153 220 | (-) 48990 | -0.004022 |
|
||
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.005280 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.008063 |
|
||
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004417 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.006447 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.008135 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.005363 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | 0.005436 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.003947 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006899 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.013784 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.005303 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.003922 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007326 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005495 |
|
||
| 1 2 2 2 | 4 8 2 1 | 162 223 | (-) 49668 | 0.004113 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004848 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.010578 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005636 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013055 |
|
||
| 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004656 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006679 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.007184 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.009789 |
|
||
| 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004722 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | 0.003867 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.006057 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.005142 |
|
||
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | -0.005005 |
|
||
| 1 2 2 2 | 38 16 1 1 | 153 231 | (-) 51443 | -0.004122 |
|
||
| 1 2 2 2 | 39 16 1 1 | 154 231 | (-) 51444 | -0.003864 |
|
||
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | 0.004515 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.018806 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.007408 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.007660 |
|
||
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004485 |
|
||
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | 0.004465 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.003905 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005894 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.003940 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006025 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004299 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.005406 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004848 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.010578 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005636 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013055 |
|
||
| 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004656 |
|
||
| 2 3 1 3 | 3 11 1 2 | 3 295 | (-) 65565 | 0.004122 |
|
||
| 2 3 1 3 | 4 11 1 2 | 4 295 | (-) 65566 | 0.003864 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.007184 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.009789 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.006147 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.006965 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.004135 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | 0.005145 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | -0.004466 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.006659 |
|
||
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004407 |
|
||
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | -0.004562 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.005363 |
|
||
| 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004722 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006679 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | 0.003947 |
|
||
| 2 3 3 1 | 21 22 2 3 | 145 68 | (-) 78455 | -0.004022 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | -0.005287 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | -0.005740 |
|
||
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | 0.004838 |
|
||
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004485 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005495 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | 0.005583 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.006030 |
|
||
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.004279 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.006486 |
|
||
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004382 |
|
||
| 2 4 3 2 | 3 6 1 1 | 104 121 | (-) 86205 | -0.004042 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.006166 |
|
||
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004485 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199065
|
||
|
||
|
||
Printed all double excitations greater than 0.003863
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.361220
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361260 9.830371
|
||
|
||
Converged root to diff. -0.000040 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -459.950194793677042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3012 % / 1.0165 %
|
||
|
||
||T1||/||T2|| : 8.6542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.957048 |
|
||
| 1 2 | 4 2 | 162 | | 0.217254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.038122 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.026072 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198678
|
||
|
||
|
||
Printed all double excitations greater than 0.022957
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.492215
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3708276840 10.0907345838
|
||
2 0.4403290390 11.9819626586
|
||
3 0.4896442592 13.3238980625
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.940626623683954
|
||
@@ 3 2 -459.871125268655362
|
||
@@ 3 3 -459.821810048471491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4316 %
|
||
|
||
Double Excitation Contribution : 4.5684 %
|
||
|
||
||T1||/||T2|| : 4.5705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.956851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.090402 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.068628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.195378
|
||
|
||
Printed all double excitations greater than 0.042748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8857 %
|
||
|
||
Double Excitation Contribution : 4.1143 %
|
||
|
||
||T1||/||T2|| : 4.8276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.699318 |
|
||
| 1 3 | 3 2 | 183 | | 0.617896 |
|
||
| 1 3 | 4 2 | 184 | | 0.218094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.051709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.195842
|
||
|
||
Printed all double excitations greater than 0.040568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3082 %
|
||
|
||
Double Excitation Contribution : 4.6918 %
|
||
|
||
||T1||/||T2|| : 4.5071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.657707 |
|
||
| 1 3 | 3 2 | 183 | | 0.695827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.052085 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.062749 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.048689 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.064885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195252
|
||
|
||
Printed all double excitations greater than 0.043321
|
||
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= 0.489644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370829 10.090759
|
||
2 0.440331 11.982025
|
||
3 0.489646 13.323941
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.821808488119530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4316 %
|
||
|
||
Double Excitation Contribution : 4.5684 %
|
||
|
||
||T1||/||T2|| : 4.5705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.956851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.090402 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.068628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.195378
|
||
|
||
Printed all double excitations greater than 0.042748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8857 %
|
||
|
||
Double Excitation Contribution : 4.1143 %
|
||
|
||
||T1||/||T2|| : 4.8276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.699322 |
|
||
| 1 3 | 3 2 | 183 | | 0.617892 |
|
||
| 1 3 | 4 2 | 184 | | 0.218093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.051709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.195842
|
||
|
||
Printed all double excitations greater than 0.040568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3082 %
|
||
|
||
Double Excitation Contribution : 4.6918 %
|
||
|
||
||T1||/||T2|| : 4.5071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.657700 |
|
||
| 1 3 | 3 2 | 183 | | 0.695834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.052085 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.062748 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.048689 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.064886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195252
|
||
|
||
Printed all double excitations greater than 0.043321
|
||
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= 0.440331
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370883 10.092242
|
||
2 0.440391 11.983659
|
||
|
||
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.871062944525875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4504 %
|
||
|
||
Double Excitation Contribution : 4.5496 %
|
||
|
||
||T1||/||T2|| : 4.5804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.956952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.090104 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.068322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.195397
|
||
|
||
Printed all double excitations greater than 0.042660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8953 %
|
||
|
||
Double Excitation Contribution : 4.1047 %
|
||
|
||
||T1||/||T2|| : 4.8335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.699385 |
|
||
| 1 3 | 3 2 | 183 | | 0.617910 |
|
||
| 1 3 | 4 2 | 184 | | 0.218053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.051576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.195852
|
||
|
||
Printed all double excitations greater than 0.040520
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.370883
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.370956 10.094235
|
||
|
||
Converged root to diff. -0.000073 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -459.940497987331355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4742 %
|
||
|
||
Double Excitation Contribution : 4.5258 %
|
||
|
||
||T1||/||T2|| : 4.5930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.957077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.089729 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.067933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195422
|
||
|
||
Printed all double excitations greater than 0.042548
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.483133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3611525108 9.8274597290
|
||
2 0.4051390325 11.0243938723
|
||
3 0.4810832024 13.0909398572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.950301796870633
|
||
@@ 3 2 -459.906315275122211
|
||
@@ 3 3 -459.830371105250777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3047 % / 1.0258 %
|
||
|
||
||T1||/||T2|| : 8.6115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.956970 |
|
||
| 1 3 | 4 2 | 184 | | 0.217301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.038412 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034348 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.026365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198665
|
||
|
||
|
||
Printed all double excitations greater than 0.023070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1753 % / 0.7602 %
|
||
|
||
||T1||/||T2|| : 10.2905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.590827 |
|
||
| 1 3 | 3 2 | 183 | | 0.716695 |
|
||
| 1 3 | 4 2 | 184 | | 0.268056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | -0.003995 |
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004700 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005604 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (+) 28838 | -0.003987 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005874 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005537 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004854 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.010592 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005644 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013072 |
|
||
| 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004660 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.007198 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.009804 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.006149 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.006968 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.004166 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008378 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004932 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009825 |
|
||
| 1 1 3 1 | 3 43 1 3 | 140 129 | (-) 28684 | -0.003908 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.007644 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008904 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.005195 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006162 |
|
||
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.005155 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.006670 |
|
||
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004412 |
|
||
| 1 1 3 1 | 1 4 1 5 | 138 176 | (-) 39163 | 0.004123 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.004245 |
|
||
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004420 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.014624 |
|
||
| 3 2 1 2 | 12 13 3 2 | 58 251 | (-) 55808 | 0.004141 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006958 |
|
||
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004487 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.018867 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.007420 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.007667 |
|
||
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004487 |
|
||
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | 0.004468 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.006460 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.008144 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.005371 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | 0.005439 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.003950 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.004948 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.007656 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006248 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.005295 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007737 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.003945 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006042 |
|
||
| 3 2 1 2 | 3 16 3 2 | 49 254 | (-) 56468 | 0.004117 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.007198 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.009804 |
|
||
| 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004727 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.003910 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.005614 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005906 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.003949 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006037 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004306 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.005413 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007121 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.004356 |
|
||
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.005019 |
|
||
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.004204 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.006045 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.005992 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.005718 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006672 |
|
||
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | 0.004569 |
|
||
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | 0.004153 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.007874 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.006032 |
|
||
| 1 2 3 2 | 37 12 2 2 | 217 250 | (-) 55744 | 0.004030 |
|
||
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.005291 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.008077 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.013832 |
|
||
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.003928 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007336 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005497 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016458 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009518 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.005988 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005497 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.005437 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.004276 |
|
||
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | -0.003955 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004854 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.010592 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005644 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013072 |
|
||
| 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004660 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006684 |
|
||
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.005153 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005693 |
|
||
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | -0.005017 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006516 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006149 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.006968 |
|
||
| 1 2 3 2 | 37 23 2 2 | 217 261 | (-) 58197 | 0.004123 |
|
||
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004519 |
|
||
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | -0.004569 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.005371 |
|
||
| 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004727 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006684 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.003950 |
|
||
| 2 2 3 1 | 22 22 1 3 | 123 68 | (-) 78433 | -0.004030 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.005295 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005497 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.010899 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006929 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.004146 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.003883 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.006039 |
|
||
| 4 1 1 2 | 11 34 1 2 | 11 192 | (-) 96549 | -0.004049 |
|
||
| 4 1 1 2 | 1 35 4 2 | 34 193 | (+) 96719 | 0.004096 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.005316 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.004288 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.004476 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.006496 |
|
||
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004386 |
|
||
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004845 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.004146 |
|
||
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.004476 |
|
||
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004487 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.004290 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005750 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.006071 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006565 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.006176 |
|
||
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005181 |
|
||
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004487 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005497 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199062
|
||
|
||
|
||
Printed all double excitations greater than 0.003869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2805 % / 1.0439 %
|
||
|
||
||T1||/||T2|| : 8.6316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.762349 |
|
||
| 1 3 | 3 2 | 183 | | -0.604411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029090 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.034096 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023017
|
||
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= 0.481083
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361151 9.827411
|
||
2 0.405139 11.024401
|
||
3 0.481082 13.090907
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.830372296505800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3047 % / 1.0258 %
|
||
|
||
||T1||/||T2|| : 8.6115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.956971 |
|
||
| 1 3 | 4 2 | 184 | | 0.217299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.038412 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034348 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.026365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198665
|
||
|
||
|
||
Printed all double excitations greater than 0.023070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1753 % / 0.7602 %
|
||
|
||
||T1||/||T2|| : 10.2905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.590830 |
|
||
| 1 3 | 3 2 | 183 | | 0.716693 |
|
||
| 1 3 | 4 2 | 184 | | 0.268057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | -0.003995 |
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004700 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005604 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (+) 28838 | -0.003987 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005874 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005537 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004854 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.010592 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005644 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013072 |
|
||
| 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004660 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.007198 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.009804 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.006149 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.006968 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.004166 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008378 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004932 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009825 |
|
||
| 1 1 3 1 | 3 43 1 3 | 140 129 | (-) 28684 | -0.003908 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.007644 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008904 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.005195 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006162 |
|
||
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.005155 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.006670 |
|
||
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004412 |
|
||
| 1 1 3 1 | 1 4 1 5 | 138 176 | (-) 39163 | 0.004123 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.004245 |
|
||
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004420 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.014624 |
|
||
| 3 2 1 2 | 12 13 3 2 | 58 251 | (-) 55808 | 0.004141 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006958 |
|
||
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004487 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.018867 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.007420 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.007667 |
|
||
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004487 |
|
||
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | 0.004468 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.006460 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.008144 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.005371 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | 0.005439 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.003950 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.004948 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.007656 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006248 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.005295 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007737 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.003945 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006042 |
|
||
| 3 2 1 2 | 3 16 3 2 | 49 254 | (-) 56468 | 0.004117 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.007198 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.009804 |
|
||
| 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004727 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.003910 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.005614 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005906 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.003949 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006037 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004306 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.005413 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007121 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.004356 |
|
||
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.005019 |
|
||
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.004204 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.006045 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.005992 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.005718 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006672 |
|
||
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | 0.004569 |
|
||
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | 0.004153 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.007874 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.006032 |
|
||
| 1 2 3 2 | 37 12 2 2 | 217 250 | (-) 55744 | 0.004030 |
|
||
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.005291 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.008077 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.013832 |
|
||
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.003928 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007336 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005497 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016458 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009517 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.005988 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005497 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.005437 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.004276 |
|
||
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | -0.003955 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004854 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.010592 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005644 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013072 |
|
||
| 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004660 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006684 |
|
||
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.005153 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005693 |
|
||
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | -0.005017 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006516 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006149 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.006968 |
|
||
| 1 2 3 2 | 37 23 2 2 | 217 261 | (-) 58197 | 0.004123 |
|
||
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004519 |
|
||
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | -0.004569 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.005371 |
|
||
| 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004727 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006684 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.003950 |
|
||
| 2 2 3 1 | 22 22 1 3 | 123 68 | (-) 78433 | -0.004030 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.005295 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005497 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.010900 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006929 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.004146 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.003883 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.006039 |
|
||
| 4 1 1 2 | 11 34 1 2 | 11 192 | (-) 96549 | -0.004049 |
|
||
| 4 1 1 2 | 1 35 4 2 | 34 193 | (+) 96719 | 0.004096 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.005316 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.004288 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.004476 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.006496 |
|
||
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004386 |
|
||
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004845 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.004146 |
|
||
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.004476 |
|
||
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004487 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.004290 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005750 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.006071 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006565 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.006176 |
|
||
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005181 |
|
||
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004487 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005497 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199062
|
||
|
||
|
||
Printed all double excitations greater than 0.003869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2805 % / 1.0439 %
|
||
|
||
||T1||/||T2|| : 8.6316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.762345 |
|
||
| 1 3 | 3 2 | 183 | | -0.604416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.029089 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.034096 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.025178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023017
|
||
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= 0.405139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361220 9.829293
|
||
2 0.405211 11.026340
|
||
|
||
Converged root to diff. -0.000071 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.906243770798255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3024 % / 1.0196 %
|
||
|
||
||T1||/||T2|| : 8.6397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.957021 |
|
||
| 1 3 | 4 2 | 184 | | 0.217270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.038217 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034124 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.026164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198674
|
||
|
||
|
||
Printed all double excitations greater than 0.022995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0675 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1746 % / 0.7579 %
|
||
|
||
||T1||/||T2|| : 10.3071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.590869 |
|
||
| 1 3 | 3 2 | 183 | | 0.716699 |
|
||
| 1 3 | 4 2 | 184 | | 0.268045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | -0.003987 |
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004691 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005596 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (+) 28838 | -0.003979 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005864 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | -0.005533 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004848 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.010578 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005636 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013055 |
|
||
| 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004656 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.007184 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.009789 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.006147 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.006965 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.004160 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008366 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004924 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009811 |
|
||
| 1 1 3 1 | 3 43 1 3 | 140 129 | (-) 28684 | -0.003905 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.007632 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008890 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | -0.005193 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006160 |
|
||
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | 0.005145 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.006659 |
|
||
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004407 |
|
||
| 1 1 3 1 | 1 4 1 5 | 138 176 | (-) 39163 | 0.004122 |
|
||
| 1 1 3 1 | 2 4 1 5 | 139 176 | (-) 39164 | 0.003864 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | -0.004229 |
|
||
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004417 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.014560 |
|
||
| 3 2 1 2 | 12 13 3 2 | 58 251 | (-) 55808 | 0.004133 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006948 |
|
||
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004485 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.018806 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.007408 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.007660 |
|
||
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004485 |
|
||
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | 0.004465 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.006447 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.008135 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.005363 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | 0.005436 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.003947 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.004923 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.007620 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006228 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | 0.005287 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007725 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.003944 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006040 |
|
||
| 3 2 1 2 | 3 16 3 2 | 49 254 | (-) 56468 | 0.004113 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.007184 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.009789 |
|
||
| 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004722 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.003905 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.005605 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005894 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.003940 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006025 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004299 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.005406 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007108 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | -0.004335 |
|
||
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | -0.005011 |
|
||
| 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.004198 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.006011 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | -0.005967 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | -0.005705 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006663 |
|
||
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | 0.004562 |
|
||
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | 0.004150 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.007840 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.006014 |
|
||
| 1 2 3 2 | 37 12 2 2 | 217 250 | (-) 55744 | 0.004022 |
|
||
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.005280 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.008063 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.013784 |
|
||
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.003922 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007326 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005495 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016416 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009504 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.005984 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005495 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | 0.005434 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.004263 |
|
||
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | -0.003952 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004848 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.010578 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005636 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013055 |
|
||
| 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004656 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006679 |
|
||
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.005142 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005682 |
|
||
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | -0.005005 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006506 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.006147 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.006965 |
|
||
| 1 2 3 2 | 37 23 2 2 | 217 261 | (-) 58197 | 0.004122 |
|
||
| 1 2 3 2 | 38 23 2 2 | 218 261 | (-) 58198 | 0.003864 |
|
||
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | 0.004515 |
|
||
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | -0.004562 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.005363 |
|
||
| 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004722 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006679 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | 0.003947 |
|
||
| 2 2 3 1 | 22 22 1 3 | 123 68 | (-) 78433 | -0.004022 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | -0.005287 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005495 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.010843 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006899 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.004135 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | -0.003867 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.006030 |
|
||
| 4 1 1 2 | 11 34 1 2 | 11 192 | (-) 96549 | -0.004042 |
|
||
| 4 1 1 2 | 1 35 4 2 | 34 193 | (+) 96719 | 0.004086 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.005303 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.004279 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | 0.004466 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.006486 |
|
||
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004382 |
|
||
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | 0.004838 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.004135 |
|
||
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | 0.004466 |
|
||
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004485 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | -0.004270 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | 0.005740 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.006057 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006551 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.006166 |
|
||
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005171 |
|
||
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004485 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005495 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | 0.005583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199065
|
||
|
||
|
||
Printed all double excitations greater than 0.003863
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.361220
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361260 9.830371
|
||
|
||
Converged root to diff. -0.000040 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -459.950194793676872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3012 % / 1.0165 %
|
||
|
||
||T1||/||T2|| : 8.6542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.957048 |
|
||
| 1 3 | 4 2 | 184 | | 0.217254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.038122 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034020 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.026072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198678
|
||
|
||
|
||
Printed all double excitations greater than 0.022957
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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= 0.565338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5177696123 14.0892278530
|
||
2 0.5215129344 14.1910888280
|
||
3 0.5643614290 15.3570556771
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.793684695325226
|
||
@@ 4 2 -459.789941373254862
|
||
@@ 4 3 -459.747092878666990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4217 %
|
||
|
||
Double Excitation Contribution : 4.5783 %
|
||
|
||
||T1||/||T2|| : 4.5653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687130 |
|
||
| 3 2 | 1 2 | 79 | | 0.687130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063746 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056369 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056369 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195368
|
||
|
||
Printed all double excitations greater than 0.042794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5950 %
|
||
|
||
Double Excitation Contribution : 4.4050 %
|
||
|
||
||T1||/||T2|| : 4.6585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687077 |
|
||
| 3 2 | 1 2 | 79 | | -0.687077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053702 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053702 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053702 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195545
|
||
|
||
Printed all double excitations greater than 0.041976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9565 %
|
||
|
||
Double Excitation Contribution : 4.0435 %
|
||
|
||
||T1||/||T2|| : 4.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.687207 |
|
||
| 3 2 | 2 2 | 80 | | -0.687203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009439 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010804 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009439 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010804 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.009378 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011838 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.016877 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032066 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016005 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032066 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016005 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012660 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.012725 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.008430 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.023286 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.009078 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.009197 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019611 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.023286 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.009197 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019611 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032066 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.023286 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016005 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.009197 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019611 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.009378 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012660 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011838 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.012726 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.016877 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.008431 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032066 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.023286 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.009078 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016005 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.009197 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019611 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012623 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015895 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008315 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008315 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.012623 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012623 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.012623 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015895 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.008315 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015895 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015895 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.008315 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011955 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.012459 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.017481 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012181 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.011955 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.008972 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.011481 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013910 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.020292 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011686 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009117 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018792 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013901 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020365 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012004 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.017481 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009493 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.034136 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.016685 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014295 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018792 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012459 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008347 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009316 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.008738 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020365 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012004 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.017481 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011955 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.009536 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.008480 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017982 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020365 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.010006 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012004 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.017662 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010374 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018792 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010982 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008283 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018792 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009493 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.012459 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.017481 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012181 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.011955 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.008972 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.016685 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014295 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018793 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012459 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.011481 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013910 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010982 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008283 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018792 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018792 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013901 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.017662 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008347 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009316 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.009536 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.008480 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017983 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020365 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.010006 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012004 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010374 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018793 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.034136 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.020292 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011686 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009117 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.008738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.195915
|
||
|
||
Printed all double excitations greater than 0.008043
|
||
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= 0.564361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517770 14.089249
|
||
2 0.521514 14.191105
|
||
3 0.564362 15.357078
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.747092063620244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4217 %
|
||
|
||
Double Excitation Contribution : 4.5783 %
|
||
|
||
||T1||/||T2|| : 4.5653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687130 |
|
||
| 3 2 | 1 2 | 79 | | 0.687130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063746 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056369 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056369 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195368
|
||
|
||
Printed all double excitations greater than 0.042794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5950 %
|
||
|
||
Double Excitation Contribution : 4.4050 %
|
||
|
||
||T1||/||T2|| : 4.6585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687077 |
|
||
| 3 2 | 1 2 | 79 | | -0.687077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053702 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053702 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053702 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195545
|
||
|
||
Printed all double excitations greater than 0.041976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9565 %
|
||
|
||
Double Excitation Contribution : 4.0435 %
|
||
|
||
||T1||/||T2|| : 4.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.687207 |
|
||
| 3 2 | 2 2 | 80 | | -0.687203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009439 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010804 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009439 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010804 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.009378 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011838 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.016877 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032066 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016005 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032066 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016005 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012660 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.012725 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.008430 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.023286 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.009078 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.009197 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019611 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.023286 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.009197 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019611 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032066 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.023286 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016005 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.009197 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019611 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.009378 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012660 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011838 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.012726 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.016877 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.008431 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032066 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.023286 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.009078 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016005 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.009197 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019611 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012623 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015895 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008315 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008315 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.012623 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012623 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.012623 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015895 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.008315 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015895 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015895 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.008315 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011955 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.012459 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.017481 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012181 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.011955 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.008972 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.011481 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013910 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.020292 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011686 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009117 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018792 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013901 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020365 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012004 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.017481 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009493 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.034136 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.016685 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014295 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018792 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012459 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008347 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009316 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | 0.008738 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020365 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012004 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.017481 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011955 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.009536 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.008480 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017982 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020365 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.010006 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012004 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.017662 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010374 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018792 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010982 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008283 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018792 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009493 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.012459 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.017481 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012181 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.011955 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.008972 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.016685 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014295 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018793 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012459 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.011481 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013910 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010982 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008283 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018792 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018792 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013901 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.017662 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008347 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009316 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.009536 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.008480 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017983 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020365 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.010006 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012004 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010374 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018793 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.034136 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.020292 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011686 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009117 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | -0.008738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.195915
|
||
|
||
Printed all double excitations greater than 0.008043
|
||
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= 0.521514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517823 14.090672
|
||
2 0.521558 14.192316
|
||
|
||
Converged root to diff. -0.000045 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.789896263165815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4347 %
|
||
|
||
Double Excitation Contribution : 4.5653 %
|
||
|
||
||T1||/||T2|| : 4.5721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687177 |
|
||
| 3 2 | 1 2 | 79 | | 0.687177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063637 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056228 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056228 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195381
|
||
|
||
Printed all double excitations greater than 0.042733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6076 %
|
||
|
||
Double Excitation Contribution : 4.3924 %
|
||
|
||
||T1||/||T2|| : 4.6655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687123 |
|
||
| 3 2 | 1 2 | 79 | | -0.687123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053568 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053568 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053568 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195558
|
||
|
||
Printed all double excitations greater than 0.041916
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.517823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517826 14.090751
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.793628719891558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4347 %
|
||
|
||
Double Excitation Contribution : 4.5653 %
|
||
|
||
||T1||/||T2|| : 4.5721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687177 |
|
||
| 3 2 | 1 2 | 79 | | 0.687177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063637 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056228 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056228 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195381
|
||
|
||
Printed all double excitations greater than 0.042733
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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= 0.540234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5072780535 13.8037380137
|
||
2 0.5224690145 14.2171050912
|
||
3 0.5400207069 14.6947109357
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.804176254189372
|
||
@@ 4 2 -459.788985293146936
|
||
@@ 4 3 -459.771433600782473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2114 % / 0.9360 %
|
||
|
||
||T1||/||T2|| : 9.2822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.696618 |
|
||
| 3 2 | 1 2 | 79 | | 0.696618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025750 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2299 % / 1.1303 %
|
||
|
||
||T1||/||T2|| : 8.5157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.698546 |
|
||
| 3 2 | 1 2 | 79 | | -0.698546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031011 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
|
||
Printed all double excitations greater than 0.023326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1508 % / 0.7411 %
|
||
|
||
||T1||/||T2|| : 10.5417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.693847 |
|
||
| 3 2 | 2 2 | 80 | | 0.693847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003825 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003825 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005167 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005537 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005167 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005537 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004482 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005225 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.004217 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007882 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005291 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004594 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016131 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008119 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005845 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004672 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004492 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.010972 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.004572 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009355 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004594 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016131 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004492 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.010972 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008119 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.004572 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009355 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004482 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005225 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.004217 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007882 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005845 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004672 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005291 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005825 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003928 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005399 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003928 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.003792 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.006846 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005176 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.003792 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.004764 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.006846 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008201 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004354 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005399 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006973 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008201 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005572 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | 0.004172 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004354 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005825 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006087 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007133 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004135 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.009061 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006086 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003938 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006154 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004518 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004047 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005771 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004010 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007054 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007567 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005999 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004716 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005038 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017031 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005818 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006768 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006192 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004220 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003941 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004351 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004915 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004561 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005983 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | -0.003802 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004808 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004242 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009123 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006222 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010614 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.005085 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006083 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008887 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004933 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003877 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005226 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009603 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005416 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003862 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | -0.003802 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006087 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007133 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.004135 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.009061 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006086 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003938 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006154 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004518 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005818 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006768 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006192 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004220 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004047 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005771 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004010 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007054 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005416 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003862 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005038 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005983 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008887 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003941 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004351 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004915 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004808 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004242 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009123 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006222 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010614 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.005085 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006083 |
|
||
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003877 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005226 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009603 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017031 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004933 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007567 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005999 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004716 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199106
|
||
|
||
|
||
Printed all double excitations greater than 0.003777
|
||
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= 0.540021
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507278 13.803736
|
||
2 0.522469 14.217103
|
||
3 0.540021 14.694712
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.771433558516435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2114 % / 0.9360 %
|
||
|
||
||T1||/||T2|| : 9.2822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.696618 |
|
||
| 3 2 | 1 2 | 79 | | 0.696618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025750 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2299 % / 1.1303 %
|
||
|
||
||T1||/||T2|| : 8.5157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.698546 |
|
||
| 3 2 | 1 2 | 79 | | -0.698546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031011 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
|
||
Printed all double excitations greater than 0.023326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1508 % / 0.7411 %
|
||
|
||
||T1||/||T2|| : 10.5417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.693847 |
|
||
| 3 2 | 2 2 | 80 | | 0.693847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003825 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003825 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005167 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005537 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005167 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005537 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004482 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005225 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.004217 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.007882 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005291 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004594 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016131 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008119 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.005845 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004672 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004492 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.010972 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.004572 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009355 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004594 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016131 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004492 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.010972 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008119 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.004572 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009355 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004482 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005225 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.004217 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.007882 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.005845 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004672 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005291 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005825 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003928 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005399 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003928 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.003792 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.006846 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | 0.005176 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.003792 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.004764 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.006846 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008201 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004354 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005399 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006973 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008201 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005572 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | 0.004172 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004354 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005825 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006087 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007133 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004135 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.009061 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006086 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003938 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006154 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004518 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004047 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005771 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.004010 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007054 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007567 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005999 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004716 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005038 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017031 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005818 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006768 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006192 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004220 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003941 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004351 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004915 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004561 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005983 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | -0.003802 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004808 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004242 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009123 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006222 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010614 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.005085 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006083 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008887 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004933 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003877 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005226 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009603 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005416 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003862 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | -0.003802 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006087 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007133 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.004135 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.009061 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006086 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003938 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006154 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004518 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005818 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006768 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006192 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004220 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004047 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005771 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.004010 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007054 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005416 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003862 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005038 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005983 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008887 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003941 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004351 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004915 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004808 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004242 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009123 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006222 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010614 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.005085 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006083 |
|
||
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003877 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005226 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009603 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017031 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004933 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007567 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005999 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004716 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199106
|
||
|
||
|
||
Printed all double excitations greater than 0.003777
|
||
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= 0.522469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507294 13.804172
|
||
2 0.522488 14.217616
|
||
|
||
Converged root to diff. -0.000019 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.788966499645710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2111 % / 0.9350 %
|
||
|
||
||T1||/||T2|| : 9.2873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.696623 |
|
||
| 3 2 | 1 2 | 79 | | 0.696623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025724 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198851
|
||
|
||
|
||
Printed all double excitations greater than 0.021411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2296 % / 1.1291 %
|
||
|
||
||T1||/||T2|| : 8.5207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.698552 |
|
||
| 3 2 | 1 2 | 79 | | -0.698552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030988 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198637
|
||
|
||
|
||
Printed all double excitations greater than 0.023312
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507294
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507290 13.804060
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.804164431305139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2111 % / 0.9350 %
|
||
|
||
||T1||/||T2|| : 9.2873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.696623 |
|
||
| 3 2 | 1 2 | 79 | | 0.696623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025724 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198851
|
||
|
||
|
||
Printed all double excitations greater than 0.021411
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -459.9280491002
|
||
Total MP2 energy: -460.2862229317
|
||
Total CC2 energy: -460.2873438491
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5230011 | 14.23158 | 114785.463 | 97.64 |
|
||
| ^1A1 | 2 | 0.5553461 | 15.11174 | 121884.375 | 96.31 |
|
||
| ^1A1 | 3 | 0.5689531 | 15.48200 | 124870.763 | 96.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4899194 | 13.33138 | 107524.875 | 99.41 |
|
||
| ^3A1 | 2 | 0.5110453 | 13.90625 | 112161.474 | 99.23 |
|
||
| ^3A1 | 3 | 0.5113647 | 13.91494 | 112231.580 | 99.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3739798 | 10.17651 | 82079.067 | 96.88 |
|
||
| ^1B1 | 2 | 0.4457304 | 12.12894 | 97826.524 | 97.43 |
|
||
| ^1B1 | 3 | 0.4948317 | 13.46505 | 108602.998 | 97.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3639491 | 9.90356 | 79877.602 | 99.06 |
|
||
| ^3B1 | 2 | 0.4088516 | 11.12542 | 89732.543 | 99.39 |
|
||
| ^3B1 | 3 | 0.4851956 | 13.20284 | 106488.126 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3739798 | 10.17651 | 82079.067 | 96.88 |
|
||
| ^1B2 | 2 | 0.4457304 | 12.12894 | 97826.524 | 97.43 |
|
||
| ^1B2 | 3 | 0.4948317 | 13.46505 | 108602.998 | 97.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3639491 | 9.90356 | 79877.602 | 99.06 |
|
||
| ^3B2 | 2 | 0.4088516 | 11.12542 | 89732.543 | 99.39 |
|
||
| ^3B2 | 3 | 0.4851956 | 13.20284 | 106488.126 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5230011 | 14.23158 | 114785.473 | 97.13 |
|
||
| ^1A2 | 2 | 0.5266849 | 14.33183 | 115593.979 | 97.28 |
|
||
| ^1A2 | 3 | 0.5713809 | 15.54807 | 125403.622 | 97.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5110453 | 13.90625 | 112161.478 | 99.23 |
|
||
| ^3A2 | 2 | 0.5278537 | 14.36363 | 115850.500 | 99.12 |
|
||
| ^3A2 | 3 | 0.5443866 | 14.81351 | 119479.055 | 99.44 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.7643427922
|
||
2 ^1A1 -459.7319977701
|
||
3 ^1A1 -459.7183907852
|
||
1 ^3A1 -459.7974244678
|
||
2 ^3A1 -459.7762985684
|
||
3 ^3A1 -459.7759791421
|
||
1 ^1B1 -459.9133640978
|
||
2 ^1B1 -459.8416134037
|
||
3 ^1B1 -459.7925121763
|
||
1 ^3B1 -459.9233947111
|
||
2 ^3B1 -459.8784922977
|
||
3 ^3B1 -459.8021482426
|
||
1 ^1B2 -459.9133640978
|
||
2 ^1B2 -459.8416134037
|
||
3 ^1B2 -459.7925121763
|
||
1 ^3B2 -459.9233947111
|
||
2 ^3B2 -459.8784922977
|
||
3 ^3B2 -459.8021482426
|
||
1 ^1A2 -459.7643427482
|
||
2 ^1A2 -459.7606589211
|
||
3 ^1A2 -459.7159629011
|
||
1 ^3A2 -459.7762985490
|
||
2 ^3A2 -459.7594901265
|
||
3 ^3A2 -459.7429572138
|
||
|
||
|
||
Total SCF energy: -459.9280491002
|
||
Total RSTAR energy: -460.2873438491
|
||
Total CCSD energy: -460.3008418486
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5200378 | 14.15095 | 114135.105 | 96.81 |
|
||
| ^1A1 | 2 | 0.5513525 | 15.00306 | 121007.882 | 94.99 |
|
||
| ^1A1 | 3 | 0.5669843 | 15.42843 | 124438.669 | 95.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4885848 | 13.29507 | 107231.978 | 99.28 |
|
||
| ^3A1 | 2 | 0.5079566 | 13.82220 | 111483.590 | 99.25 |
|
||
| ^3A1 | 3 | 0.5090123 | 13.85093 | 111715.285 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3734409 | 10.16184 | 81960.799 | 96.29 |
|
||
| ^1B1 | 2 | 0.4420183 | 12.02793 | 97011.808 | 96.44 |
|
||
| ^1B1 | 3 | 0.4922151 | 13.39386 | 108028.734 | 96.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3631664 | 9.88226 | 79705.801 | 98.93 |
|
||
| ^3B1 | 2 | 0.4057876 | 11.04204 | 89060.075 | 99.19 |
|
||
| ^3B1 | 3 | 0.4831331 | 13.14672 | 106035.451 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3734409 | 10.16184 | 81960.799 | 96.29 |
|
||
| ^1B2 | 2 | 0.4420183 | 12.02793 | 97011.808 | 96.44 |
|
||
| ^1B2 | 3 | 0.4922151 | 13.39386 | 108028.734 | 96.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3631664 | 9.88226 | 79705.801 | 98.93 |
|
||
| ^3B2 | 2 | 0.4057876 | 11.04204 | 89060.075 | 99.19 |
|
||
| ^3B2 | 3 | 0.4831331 | 13.14672 | 106035.451 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5200380 | 14.15095 | 114135.155 | 96.18 |
|
||
| ^1A2 | 2 | 0.5237378 | 14.25163 | 114947.169 | 96.38 |
|
||
| ^1A2 | 3 | 0.5653382 | 15.38363 | 124077.390 | 96.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5090128 | 13.85094 | 111715.406 | 99.06 |
|
||
| ^3A2 | 2 | 0.5243356 | 14.26790 | 115078.361 | 98.88 |
|
||
| ^3A2 | 3 | 0.5402340 | 14.70052 | 118567.661 | 99.22 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.7808040405
|
||
2 ^1A1 -459.7494893670
|
||
3 ^1A1 -459.7338575510
|
||
1 ^3A1 -459.8122570039
|
||
2 ^3A1 -459.7928852313
|
||
3 ^3A1 -459.7918295516
|
||
1 ^1B1 -459.9274009677
|
||
2 ^1B1 -459.8588235216
|
||
3 ^1B1 -459.8086267153
|
||
1 ^3B1 -459.9376754959
|
||
2 ^3B1 -459.8950542857
|
||
3 ^3B1 -459.8177087817
|
||
1 ^1B2 -459.9274009677
|
||
2 ^1B2 -459.8588235216
|
||
3 ^1B2 -459.8086267153
|
||
1 ^3B2 -459.9376754959
|
||
2 ^3B2 -459.8950542857
|
||
3 ^3B2 -459.8177087817
|
||
1 ^1A2 -459.7808038156
|
||
2 ^1A2 -459.7771040074
|
||
3 ^1A2 -459.7355036555
|
||
1 ^3A2 -459.7918290015
|
||
2 ^3A2 -459.7765062489
|
||
3 ^3A2 -459.7606078277
|
||
|
||
|
||
Total SCF energy: -459.9280491002
|
||
Total RSTAR energy: -460.3008418486
|
||
Total CC3 energy: -460.3114543076
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5178291 | 14.09085 | 113650.341 | 96.22 |
|
||
| ^1A1 | 2 | 0.5480119 | 14.91216 | 120274.703 | 93.55 |
|
||
| ^1A1 | 3 | 0.5631206 | 15.32329 | 123590.687 | 94.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4877684 | 13.27285 | 107052.784 | 99.15 |
|
||
| ^3A1 | 2 | 0.5073064 | 13.80451 | 111340.885 | 98.86 |
|
||
| ^3A1 | 3 | 0.5075999 | 13.81250 | 111405.293 | 99.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3709563 | 10.09423 | 81415.501 | 95.47 |
|
||
| ^1B1 | 2 | 0.4403914 | 11.98366 | 96654.731 | 95.90 |
|
||
| ^1B1 | 3 | 0.4896458 | 13.32394 | 107464.835 | 95.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3612595 | 9.83037 | 79287.298 | 98.68 |
|
||
| ^3B1 | 2 | 0.4052105 | 11.02634 | 88933.432 | 99.07 |
|
||
| ^3B1 | 3 | 0.4810820 | 13.09091 | 105585.296 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3709563 | 10.09423 | 81415.501 | 95.47 |
|
||
| ^1B2 | 2 | 0.4403914 | 11.98366 | 96654.731 | 95.90 |
|
||
| ^1B2 | 3 | 0.4896458 | 13.32394 | 107464.835 | 95.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3612595 | 9.83037 | 79287.298 | 98.68 |
|
||
| ^3B2 | 2 | 0.4052105 | 11.02634 | 88933.432 | 99.07 |
|
||
| ^3B2 | 3 | 0.4810820 | 13.09091 | 105585.296 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5178256 | 14.09075 | 113649.579 | 95.43 |
|
||
| ^1A2 | 2 | 0.5215580 | 14.19232 | 114468.758 | 95.61 |
|
||
| ^1A2 | 3 | 0.5643622 | 15.35708 | 123863.194 | 95.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5072899 | 13.80406 | 111337.258 | 98.85 |
|
||
| ^3A2 | 2 | 0.5224878 | 14.21762 | 114672.818 | 98.64 |
|
||
| ^3A2 | 3 | 0.5400207 | 14.69471 | 118520.854 | 99.11 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.7936252457
|
||
2 ^1A1 -459.7634424339
|
||
3 ^1A1 -459.7483337000
|
||
1 ^3A1 -459.8236859315
|
||
2 ^3A1 -459.8041479047
|
||
3 ^3A1 -459.8038544392
|
||
1 ^1B1 -459.9404979873
|
||
2 ^1B1 -459.8710629445
|
||
3 ^1B1 -459.8218084881
|
||
1 ^3B1 -459.9501947937
|
||
2 ^3B1 -459.9062437708
|
||
3 ^3B1 -459.8303722965
|
||
1 ^1B2 -459.9404979873
|
||
2 ^1B2 -459.8710629445
|
||
3 ^1B2 -459.8218084881
|
||
1 ^3B2 -459.9501947937
|
||
2 ^3B2 -459.9062437708
|
||
3 ^3B2 -459.8303722965
|
||
1 ^1A2 -459.7936287199
|
||
2 ^1A2 -459.7898962632
|
||
3 ^1A2 -459.7470920636
|
||
1 ^3A2 -459.8041644313
|
||
2 ^3A2 -459.7889664996
|
||
3 ^3A2 -459.7714335585
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 41689.943 46816.033
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 08:10:21 2020
|
||
Host name : nazare092.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 11 hours 34 minutes 54 seconds
|
||
Total wall time used in DALTON: 13 hours 0 minutes 17 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 08:10:21 2020
|
||
Host name : nazare092.cluster
|