16815 lines
742 KiB
Plaintext
16815 lines
742 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Thu Jan 23 20:25:35 2020
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Host name : nazare091.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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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/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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2 0
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*CCEXCI
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||
.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.300
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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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Overall default print level: 0
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Print level for DALTON.STAT: 1
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||
|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ 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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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 0.65000000 Isotope 1
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|
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
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* Group multiplication table
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||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
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* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.687930 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.687930
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.313465 0.000000 1.000000 0.000000
|
||
IC 3.313465 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 152522.82 MHz ( 5.087614 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 37.692307692308 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.37 seconds
|
||
Total CPU time used in HERMIT: 2.55 seconds
|
||
Total wall time used in HERMIT: 0.64 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.939387 -1.439101 -0.315847
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.744600
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.744600
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.733567 -0.770915 -0.078782
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.272800
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.272800
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:25:35 2020
|
||
Host name : nazare091.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.22 seconds
|
||
WALL time used in FORMSUP is 0.22 seconds
|
||
@ 1 -106.686119347 6.17D+00 -1.07D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.960506
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -107.580490539 1.74D+00 -8.94D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.914190
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -107.657978862 2.23D-01 -7.75D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934170
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -107.661988604 5.91D-02 -4.01D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934055
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -107.662314224 6.20D-03 -3.26D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934263
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -107.662318483 8.57D-04 -4.26D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934282
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -107.662318550 8.42D-05 -6.77D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934279
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -107.662318551 8.05D-06 -7.28D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.934280
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -107.662318551 7.56D-07 -7.25D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -107.662318551074 7.56D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.61980855 -1.65212179 -0.66205930 0.30071477 0.39038212
|
||
0.78748016 1.07637098 1.20612427 1.75772192 2.54103964
|
||
2.64893742 3.04421176 3.20279458 3.57297862 5.19738017
|
||
6.56823841 6.71286340 7.27531126 7.94631414 8.64086064
|
||
9.14413941 10.01703407 10.18552741
|
||
|
||
2 B3u -0.89150071 0.30923195 1.13995702 1.23918904 2.46572303
|
||
2.73165814 3.04366752 4.25328705 7.03347079 7.23959916
|
||
8.62575311 8.64126824 9.10094325 11.84899352 14.75219910
|
||
26.45726235
|
||
|
||
3 B2u -0.89150071 0.30923195 1.13995702 1.23918904 2.46572303
|
||
2.73165814 3.04366752 4.25328705 7.03347079 7.23959916
|
||
8.62575311 8.64126824 9.10094325 11.84899352 14.75219910
|
||
26.45726235
|
||
|
||
4 B1g 0.78748016 2.54103964 3.20279458 6.71286340 7.27531126
|
||
8.64086064 10.18552741 10.34950937
|
||
|
||
5 B1u -15.51103251 -0.61971660 0.27729389 0.61319801 1.00012975
|
||
1.17585225 1.43079633 2.15458912 2.64293936 2.85193107
|
||
3.60722818 3.93327050 4.38983027 4.58261017 6.40256878
|
||
7.65109019 7.85205723 7.89187749 8.29083083 9.85290408
|
||
10.03675778 13.35023838
|
||
|
||
6 B2g 0.32037486 0.69369777 1.41396951 2.15226694 3.16111518
|
||
3.17210084 3.75768637 5.82985739 8.37844103 8.51300785
|
||
8.90094421 10.40899418 10.92398477 14.80259294 19.07275947
|
||
29.12992251
|
||
|
||
7 B3g 0.32037486 0.69369777 1.41396951 2.15226694 3.16111518
|
||
3.17210084 3.75768637 5.82985739 8.37844103 8.51300785
|
||
8.90094421 10.40899418 10.92398477 14.80259294 19.07275947
|
||
29.12992251
|
||
|
||
8 Au 1.17585225 2.85193107 4.58261017 7.85205723 7.89187749
|
||
10.03675778 13.82747952 15.79395801
|
||
|
||
E(LUMO) : 0.27729389 au (symmetry 5)
|
||
- E(HOMO) : -0.61971660 au (symmetry 5)
|
||
------------------------------------------
|
||
gap : 0.89701049 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.525 0.294
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -107.662318551074
|
||
@ Nuclear repulsion: 37.692307692308
|
||
@ Electronic energy: -145.354626243381
|
||
|
||
@ Final gradient norm: 0.000000756473
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:25:36 2020
|
||
Host name : nazare091.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 23Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7063 -0.0200 0.0008 0.0886 -0.0186 -0.0000 -0.0916
|
||
2 N :s 0.0255 0.8725 0.0750 0.1549 0.0293 -0.0000 -0.6622
|
||
3 N :s 0.0062 -0.0398 -0.0029 -0.6762 0.8219 -0.0000 2.4435
|
||
4 N :s -0.0081 -0.2561 0.1545 0.2675 0.7736 0.0000 1.6551
|
||
5 N :s -0.0070 -0.2148 0.2501 2.9384 -1.1043 -0.0000 -2.2853
|
||
6 N :pz -0.0317 -0.6540 0.8734 -0.2430 -0.1636 0.0000 0.2789
|
||
7 N :pz 0.0089 0.0470 -0.0363 0.0780 0.1049 -0.0000 -0.4335
|
||
8 N :pz 0.0128 0.2845 -0.2258 -0.3132 0.2197 0.0000 3.3107
|
||
9 N :pz 0.0078 0.1511 -0.1141 0.4709 2.8337 0.0000 2.7687
|
||
10 N :dxx -0.0020 -0.0032 0.0053 -0.0305 0.0109 -0.0858 0.0474
|
||
11 N :dyy -0.0020 -0.0032 0.0053 -0.0305 0.0109 0.0858 0.0474
|
||
12 N :dzz 0.0046 0.0145 -0.0165 -0.0144 -0.0015 -0.0000 -0.0134
|
||
13 N :dxx 0.0013 -0.0030 0.0006 -0.0582 0.0321 0.3808 0.1106
|
||
14 N :dyy 0.0013 -0.0030 0.0006 -0.0582 0.0321 -0.3808 0.1106
|
||
15 N :dzz -0.0187 -0.0145 0.0294 -0.1492 0.0660 0.0000 0.0498
|
||
16 N :dxx -0.0004 -0.0009 -0.0075 -0.5165 0.4173 -0.3063 1.1335
|
||
17 N :dyy -0.0004 -0.0009 -0.0075 -0.5165 0.4173 0.3063 1.1335
|
||
18 N :dzz -0.0006 -0.0007 -0.0104 -0.7741 -0.3339 -0.0000 -1.3165
|
||
19 N :fxxz 0.0007 -0.0000 -0.0028 0.0100 0.0068 0.0025 -0.0010
|
||
20 N :fyyz 0.0007 -0.0000 -0.0028 0.0100 0.0068 -0.0025 -0.0010
|
||
21 N :fzzz 0.0001 -0.0022 0.0009 0.0135 0.0050 -0.0000 0.0106
|
||
22 N :fxxz 0.0004 -0.0078 0.0047 0.0632 0.0333 0.0017 -0.1950
|
||
23 N :fyyz 0.0004 -0.0078 0.0047 0.0632 0.0333 -0.0017 -0.1950
|
||
24 N :fzzz 0.0014 -0.0074 0.0043 0.0914 0.1262 -0.0000 0.0803
|
||
25 N :g500 -0.0003 -0.0001 0.0003 -0.0091 0.0071 -0.0364 0.0204
|
||
26 N :g500 -0.0005 -0.0001 0.0006 -0.0181 0.0142 -0.0000 0.0409
|
||
27 N :g500 0.0013 0.0022 -0.0029 -0.0096 0.0015 -0.0411 0.0119
|
||
28 N :g500 -0.0003 -0.0001 0.0003 -0.0091 0.0071 0.0364 0.0204
|
||
29 N :g500 0.0013 0.0022 -0.0029 -0.0096 0.0015 0.0411 0.0119
|
||
30 N :g500 0.0016 0.0026 -0.0041 -0.0044 -0.0086 -0.0000 -0.0208
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.1816 -0.1274 0.0000 0.0934 0.3453 -0.0000
|
||
2 N :s 1.0735 -0.4586 0.0000 -0.0377 0.8293 -0.0000
|
||
3 N :s -0.9432 2.7395 -0.0000 -4.6763 -2.6286 -0.0000
|
||
4 N :s 4.6946 10.2180 -0.0000 8.2753 6.3161 0.0000
|
||
5 N :s 2.6771 -0.7360 0.0000 2.1036 2.1265 0.0000
|
||
6 N :pz 0.5237 -0.2364 -0.0000 0.4023 -0.3596 -0.0000
|
||
7 N :pz -0.7459 -6.6087 0.0000 -3.7007 0.7831 -0.0000
|
||
8 N :pz 3.6984 29.6095 -0.0000 12.2178 -3.2448 0.0000
|
||
9 N :pz 0.9895 1.6660 -0.0000 -1.5371 0.6638 0.0000
|
||
10 N :dxx -0.0541 0.0222 0.1824 -0.0725 -0.1337 -0.0702
|
||
11 N :dyy -0.0541 0.0222 -0.1824 -0.0725 -0.1337 0.0702
|
||
12 N :dzz -0.0281 0.1788 0.0000 0.0723 -0.0962 -0.0000
|
||
13 N :dxx -0.1353 -0.0551 -1.2139 -0.3311 -0.2888 0.5857
|
||
14 N :dyy -0.1353 -0.0551 1.2139 -0.3311 -0.2888 -0.5857
|
||
15 N :dzz -0.5273 -1.6465 -0.0000 -1.3855 -0.6200 -0.0000
|
||
16 N :dxx -0.7273 0.8048 0.2608 -1.0640 -0.9214 -0.1039
|
||
17 N :dyy -0.7273 0.8048 -0.2608 -1.0640 -0.9214 0.1039
|
||
18 N :dzz -2.5828 -5.1021 0.0000 -1.2122 -1.5168 -0.0000
|
||
19 N :fxxz 0.0083 -0.0729 -0.0062 -0.0633 0.0597 -0.0420
|
||
20 N :fyyz 0.0083 -0.0729 0.0062 -0.0633 0.0597 0.0420
|
||
21 N :fzzz 0.0434 0.0759 0.0000 0.0244 0.0793 -0.0000
|
||
22 N :fxxz -0.1989 -2.4980 0.1112 -1.3321 0.5069 0.4067
|
||
23 N :fyyz -0.1989 -2.4980 -0.1112 -1.3321 0.5069 -0.4067
|
||
24 N :fzzz 0.0083 -1.8409 0.0000 -1.5673 0.8275 -0.0000
|
||
25 N :g500 -0.0178 0.0038 0.0932 -0.0473 -0.0391 -0.0269
|
||
26 N :g500 -0.0357 0.0076 0.0000 -0.0946 -0.0782 -0.0000
|
||
27 N :g500 -0.0125 0.1011 0.1052 0.0309 -0.0608 -0.0481
|
||
28 N :g500 -0.0178 0.0038 -0.0932 -0.0473 -0.0391 0.0269
|
||
29 N :g500 -0.0125 0.1011 -0.1052 0.0309 -0.0608 0.0481
|
||
30 N :g500 -0.0180 0.0193 0.0000 0.0510 -0.0455 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.7843 -0.2307 0.2909 0.6056 -0.0000 -0.0521 -0.5795
|
||
2 N :px -0.0240 0.6057 0.7356 1.8199 0.0000 0.1782 2.1440
|
||
3 N :px -0.1555 -2.6221 -4.5358 -6.5855 0.0000 3.2055 -7.9012
|
||
4 N :px -0.1375 1.0101 0.5765 0.5214 0.0000 -0.3245 0.6724
|
||
5 N :dxz -0.0247 0.0031 -0.1429 0.0652 0.0000 0.2024 0.0446
|
||
6 N :dxz -0.0124 0.0304 0.6706 -0.5397 -0.0000 -1.9075 -0.2651
|
||
7 N :dxz -0.0208 -0.0069 -1.2785 0.8884 -0.0000 1.5066 0.5468
|
||
8 N :fxxx -0.0008 0.0178 0.0244 0.0401 0.0138 -0.0248 0.0692
|
||
9 N :fxyy -0.0008 0.0178 0.0244 0.0401 -0.0415 -0.0248 0.0692
|
||
10 N :fxzz 0.0058 0.0123 0.0254 0.0356 -0.0000 -0.0320 0.0630
|
||
11 N :fxxx 0.0022 0.2877 0.4021 0.8029 -0.1223 -0.2053 1.2396
|
||
12 N :fxyy 0.0022 0.2877 0.4021 0.8029 0.3668 -0.2053 1.2396
|
||
13 N :fxzz 0.0058 0.2888 0.6657 0.6085 -0.0000 -1.2150 0.7588
|
||
14 N :g500 -0.0020 -0.0017 -0.0564 0.0376 -0.0024 0.1157 0.0140
|
||
15 N :g500 -0.0020 -0.0017 -0.0564 0.0376 0.0072 0.1157 0.0140
|
||
16 N :g500 -0.0035 0.0019 -0.0909 0.0766 0.0000 0.2456 0.0633
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.2992 -1.4051 0.0000 2.2211
|
||
2 N :px 1.4434 1.0721 -0.0000 0.6062
|
||
3 N :px 0.1925 4.9081 0.0000 -3.2508
|
||
4 N :px -0.1441 0.0497 -0.0000 -0.4469
|
||
5 N :dxz 0.0917 1.0975 0.0000 -0.0842
|
||
6 N :dxz -0.0262 -5.4259 -0.0000 -1.0457
|
||
7 N :dxz 0.9907 0.9111 0.0000 0.5612
|
||
8 N :fxxx -0.0042 -0.0265 0.0393 -0.1563
|
||
9 N :fxyy -0.0042 -0.0265 -0.1179 -0.1563
|
||
10 N :fxzz -0.0026 -0.1316 0.0000 0.1877
|
||
11 N :fxxx 0.1841 -0.5290 -0.0371 0.4592
|
||
12 N :fxyy 0.1841 -0.5290 0.1113 0.4592
|
||
13 N :fxzz -1.2113 -1.1205 -0.0000 -0.2521
|
||
14 N :g500 0.0522 0.4306 -0.1133 0.0829
|
||
15 N :g500 0.0522 0.4306 0.3399 0.0829
|
||
16 N :g500 0.1628 0.9064 0.0000 0.3088
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.7843 -0.2307 0.2909 0.6056 0.0000 -0.0521 -0.5795
|
||
2 N :py -0.0240 0.6057 0.7356 1.8199 0.0000 0.1782 2.1440
|
||
3 N :py -0.1555 -2.6221 -4.5358 -6.5855 -0.0000 3.2055 -7.9012
|
||
4 N :py -0.1375 1.0101 0.5765 0.5214 0.0000 -0.3245 0.6724
|
||
5 N :dyz -0.0247 0.0031 -0.1429 0.0652 -0.0000 0.2024 0.0446
|
||
6 N :dyz -0.0124 0.0304 0.6706 -0.5397 0.0000 -1.9075 -0.2651
|
||
7 N :dyz -0.0208 -0.0069 -1.2785 0.8884 -0.0000 1.5066 0.5468
|
||
8 N :fxxy -0.0008 0.0178 0.0244 0.0401 -0.0415 -0.0248 0.0692
|
||
9 N :fyyy -0.0008 0.0178 0.0244 0.0401 0.0138 -0.0248 0.0692
|
||
10 N :fyzz 0.0058 0.0123 0.0254 0.0356 0.0000 -0.0320 0.0630
|
||
11 N :fxxy 0.0022 0.2877 0.4021 0.8029 0.3668 -0.2053 1.2396
|
||
12 N :fyyy 0.0022 0.2877 0.4021 0.8029 -0.1223 -0.2053 1.2396
|
||
13 N :fyzz 0.0058 0.2888 0.6657 0.6085 0.0000 -1.2150 0.7588
|
||
14 N :g500 -0.0020 -0.0017 -0.0564 0.0376 0.0072 0.1157 0.0140
|
||
15 N :g500 -0.0020 -0.0017 -0.0564 0.0376 -0.0024 0.1157 0.0140
|
||
16 N :g500 -0.0035 0.0019 -0.0909 0.0766 -0.0000 0.2456 0.0633
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.2992 -1.4051 0.0000 2.2211
|
||
2 N :py 1.4434 1.0721 -0.0000 0.6062
|
||
3 N :py 0.1925 4.9081 -0.0000 -3.2508
|
||
4 N :py -0.1441 0.0497 -0.0000 -0.4469
|
||
5 N :dyz 0.0917 1.0975 0.0000 -0.0842
|
||
6 N :dyz -0.0262 -5.4259 -0.0000 -1.0457
|
||
7 N :dyz 0.9907 0.9111 0.0000 0.5612
|
||
8 N :fxxy -0.0042 -0.0265 -0.1179 -0.1563
|
||
9 N :fyyy -0.0042 -0.0265 0.0393 -0.1563
|
||
10 N :fyzz -0.0026 -0.1316 0.0000 0.1877
|
||
11 N :fxxy 0.1841 -0.5290 0.1113 0.4592
|
||
12 N :fyyy 0.1841 -0.5290 -0.0371 0.4592
|
||
13 N :fyzz -1.2113 -1.1205 0.0000 -0.2521
|
||
14 N :g500 0.0522 0.4306 0.3399 0.0829
|
||
15 N :g500 0.0522 0.4306 -0.1133 0.0829
|
||
16 N :g500 0.1628 0.9064 0.0000 0.3088
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1717 -0.3649 -0.1403 -0.0000 1.8703 0.6587 -1.7453
|
||
2 N :dxy -0.7616 2.4278 1.1713 0.0000 -8.1500 -3.3031 11.5496
|
||
3 N :dxy 0.6126 -0.5216 -0.2078 -0.0000 0.6219 0.2307 -0.5701
|
||
4 N :fxyz -0.0050 0.0124 -0.0841 0.0000 -0.2292 0.7348 -0.0011
|
||
5 N :fxyz -0.0034 -0.2224 0.8134 -0.0000 -0.0108 -0.5970 -0.0299
|
||
6 N :g500 0.0727 -0.1865 -0.0537 0.1791 0.7949 0.2643 -1.3159
|
||
7 N :g500 0.0727 -0.1865 -0.0537 -0.1791 0.7949 0.2643 -1.3159
|
||
8 N :g500 0.0822 -0.2103 -0.0963 -0.0000 1.0715 0.6946 -1.2314
|
||
|
||
Orbital 8
|
||
1 N :dxy -1.7342
|
||
2 N :dxy 5.4743
|
||
3 N :dxy -0.3476
|
||
4 N :fxyz -0.0564
|
||
5 N :fxyz -0.1704
|
||
6 N :g500 -0.6654
|
||
7 N :g500 -0.6654
|
||
8 N :g500 -0.0641
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7117 -0.0036 0.0460 -0.0446 -0.0791 -0.0000 0.0894
|
||
2 N :s 0.0133 0.5477 0.3812 -0.0462 0.0001 -0.0000 0.5271
|
||
3 N :s 0.0015 0.0045 1.2244 3.8254 -4.7326 -0.0000 -5.7984
|
||
4 N :s 0.0058 -0.0652 16.7714 37.1374 -58.3493 -0.0000 -40.2023
|
||
5 N :s -0.0091 -0.1710 27.7404 -82.7735 -10.4531 0.0000 77.2034
|
||
6 N :pz -0.0166 0.3970 0.1665 0.1255 0.1196 0.0000 0.2996
|
||
7 N :pz 0.0143 -0.0126 -0.2367 4.4895 -1.1808 -0.0000 -8.4102
|
||
8 N :pz -0.0131 0.0254 -11.1335 -30.5207 40.8873 0.0000 45.7018
|
||
9 N :pz 0.0046 0.0528 -7.4294 15.1155 4.1439 -0.0000 -13.0670
|
||
10 N :dxx -0.0015 0.0017 -0.0138 -0.0081 0.0407 0.0483 0.0088
|
||
11 N :dyy -0.0015 0.0017 -0.0138 -0.0081 0.0407 -0.0483 0.0088
|
||
12 N :dzz 0.0008 0.0012 -0.0289 0.0915 0.0283 -0.0000 -0.1595
|
||
13 N :dxx -0.0000 0.0022 -0.0736 0.5718 -0.0380 -0.0762 -1.0799
|
||
14 N :dyy -0.0000 0.0022 -0.0736 0.5718 -0.0380 0.0762 -1.0799
|
||
15 N :dzz -0.0084 0.0083 0.7750 -0.1681 -1.9057 -0.0000 0.8637
|
||
16 N :dxx 0.0013 0.0144 -0.0481 4.9163 -1.8630 1.0192 -7.4163
|
||
17 N :dyy 0.0013 0.0144 -0.0481 4.9163 -1.8630 -1.0192 -7.4163
|
||
18 N :dzz 0.0022 0.0015 1.3682 6.6150 -6.2929 -0.0000 -8.5037
|
||
19 N :fxxz -0.0001 0.0009 0.0217 -0.0290 -0.0406 -0.0113 0.0642
|
||
20 N :fyyz -0.0001 0.0009 0.0217 -0.0290 -0.0406 0.0113 0.0642
|
||
21 N :fzzz -0.0002 -0.0001 -0.0102 0.0707 -0.0024 -0.0000 -0.1375
|
||
22 N :fxxz 0.0025 0.0006 0.4149 2.2217 -1.9433 -0.2652 -3.7706
|
||
23 N :fyyz 0.0025 0.0006 0.4149 2.2217 -1.9433 0.2652 -3.7706
|
||
24 N :fzzz 0.0025 -0.0000 0.3062 2.1290 -1.6270 -0.0000 -3.7023
|
||
25 N :g500 -0.0002 0.0004 -0.0027 -0.0260 0.0175 0.0181 0.0463
|
||
26 N :g500 -0.0005 0.0007 -0.0053 -0.0519 0.0350 0.0000 0.0927
|
||
27 N :g500 0.0004 -0.0001 -0.0309 0.1423 0.0174 0.0504 -0.2722
|
||
28 N :g500 -0.0002 0.0004 -0.0027 -0.0260 0.0175 -0.0181 0.0463
|
||
29 N :g500 0.0004 -0.0001 -0.0309 0.1423 0.0174 -0.0504 -0.2722
|
||
30 N :g500 0.0006 -0.0004 -0.0259 0.1223 0.0134 -0.0000 -0.2316
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1989 -0.0759 -0.0000 -0.1005 0.2789
|
||
2 N :s 1.2653 -0.1531 -0.0000 -0.4228 0.4683
|
||
3 N :s 5.6334 10.4431 -0.0000 9.7107 2.6201
|
||
4 N :s 84.6921 54.6989 -0.0000 -36.5503 67.8864
|
||
5 N :s 22.8068 -59.8713 0.0000 4.0446 41.6596
|
||
6 N :pz 0.1478 0.7188 0.0000 0.1480 0.6940
|
||
7 N :pz -0.2393 15.2540 -0.0000 -2.8508 -11.1561
|
||
8 N :pz -55.9071 -81.7452 0.0000 12.8665 -17.6674
|
||
9 N :pz -5.8286 8.7620 -0.0000 -0.7399 -7.9411
|
||
10 N :dxx -0.0559 -0.0544 0.0533 0.0469 -0.1051
|
||
11 N :dyy -0.0559 -0.0544 -0.0533 0.0469 -0.1051
|
||
12 N :dzz -0.1287 0.2875 0.0000 0.0566 -0.3165
|
||
13 N :dxx -0.2400 1.7991 0.0356 -0.1045 -1.7845
|
||
14 N :dyy -0.2400 1.7991 -0.0356 -0.1045 -1.7845
|
||
15 N :dzz 3.3970 -1.1362 -0.0000 1.8387 6.6380
|
||
16 N :dxx 0.7206 9.3047 1.0241 -0.2059 -3.8342
|
||
17 N :dyy 0.7206 9.3047 -1.0241 -0.2059 -3.8342
|
||
18 N :dzz 6.4243 12.2309 -0.0000 -0.6316 0.0474
|
||
19 N :fxxz 0.0846 -0.1020 -0.0499 0.0904 0.2126
|
||
20 N :fyyz 0.0846 -0.1020 0.0499 0.0904 0.2126
|
||
21 N :fzzz -0.0380 0.2451 -0.0000 -0.0243 -0.2465
|
||
22 N :fxxz 2.2195 7.1231 -0.9324 1.2293 -1.3560
|
||
23 N :fyyz 2.2195 7.1231 0.9324 1.2293 -1.3560
|
||
24 N :fzzz 1.7593 6.9167 -0.0000 -0.5840 -1.9479
|
||
25 N :g500 -0.0182 -0.0904 0.0261 0.0400 0.0257
|
||
26 N :g500 -0.0363 -0.1808 0.0000 0.0800 0.0514
|
||
27 N :g500 -0.1127 0.4575 0.1264 -0.1135 -0.4990
|
||
28 N :g500 -0.0182 -0.0904 -0.0261 0.0400 0.0257
|
||
29 N :g500 -0.1127 0.4575 -0.1264 -0.1135 -0.4990
|
||
30 N :g500 -0.0981 0.3968 0.0000 0.0046 -0.4301
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.2715 -0.5854 0.6210 -0.7094 -0.0000 0.5328 -0.5861
|
||
2 N :px 0.2817 0.5277 -0.3418 -4.2524 -0.0000 -2.6528 4.9523
|
||
3 N :px 0.3248 1.0219 17.1848 39.3248 0.0000 -0.3112 -38.2042
|
||
4 N :px 2.6486 3.2285 3.1700 0.7835 0.0000 -2.2029 0.0119
|
||
5 N :dxz -0.0000 -0.0311 0.0412 0.1626 -0.0000 0.1037 -0.0276
|
||
6 N :dxz -0.1162 -0.2884 -2.0958 -4.2124 0.0000 0.7288 2.4157
|
||
7 N :dxz -0.6711 -1.6998 -6.1556 -7.2289 -0.0000 2.7436 5.7980
|
||
8 N :fxxx 0.0061 0.0098 -0.0269 -0.1322 0.0149 -0.0560 0.1439
|
||
9 N :fxyy 0.0061 0.0098 -0.0269 -0.1322 -0.0446 -0.0560 0.1439
|
||
10 N :fxzz 0.0151 0.0324 0.1157 0.1584 -0.0000 -0.1154 0.0112
|
||
11 N :fxxx 0.0791 0.1256 -0.6946 -2.7326 -0.2422 -0.6488 3.3764
|
||
12 N :fxyy 0.0791 0.1256 -0.6946 -2.7326 0.7266 -0.6488 3.3764
|
||
13 N :fxzz 0.1590 0.3174 0.0874 -1.6249 -0.0000 -1.7116 2.0497
|
||
14 N :g500 0.0012 -0.0026 0.0563 0.1500 0.0205 0.0341 -0.0335
|
||
15 N :g500 0.0012 -0.0026 0.0563 0.1500 -0.0616 0.0341 -0.0335
|
||
16 N :g500 -0.0059 -0.0175 -0.0097 0.0514 -0.0000 0.0952 0.0254
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -1.3778 -0.0000 0.4369
|
||
2 N :px -5.6614 -0.0000 5.6659
|
||
3 N :px 6.6522 0.0000 4.1567
|
||
4 N :px -1.1509 0.0000 0.5903
|
||
5 N :dxz 0.1730 -0.0000 0.8146
|
||
6 N :dxz 4.1744 0.0000 -11.9176
|
||
7 N :dxz 1.5663 -0.0000 -1.9059
|
||
8 N :fxxx -0.0795 0.0682 -0.0799
|
||
9 N :fxyy -0.0795 -0.2047 -0.0799
|
||
10 N :fxzz -0.3223 -0.0000 0.8746
|
||
11 N :fxxx -1.3788 -0.1783 0.1562
|
||
12 N :fxyy -1.3788 0.5349 0.1562
|
||
13 N :fxzz -2.5635 -0.0000 1.5548
|
||
14 N :g500 -0.0062 0.2036 1.0815
|
||
15 N :g500 -0.0062 -0.6107 1.0815
|
||
16 N :g500 0.1354 -0.0000 0.2655
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.2715 -0.5854 0.6210 -0.7094 0.0000 0.5328 -0.5861
|
||
2 N :py 0.2817 0.5277 -0.3418 -4.2524 -0.0000 -2.6528 4.9523
|
||
3 N :py 0.3248 1.0219 17.1848 39.3248 0.0000 -0.3112 -38.2042
|
||
4 N :py 2.6486 3.2285 3.1700 0.7835 -0.0000 -2.2029 0.0119
|
||
5 N :dyz -0.0000 -0.0311 0.0412 0.1626 -0.0000 0.1037 -0.0276
|
||
6 N :dyz -0.1162 -0.2884 -2.0958 -4.2124 0.0000 0.7288 2.4157
|
||
7 N :dyz -0.6711 -1.6998 -6.1556 -7.2289 -0.0000 2.7436 5.7980
|
||
8 N :fxxy 0.0061 0.0098 -0.0269 -0.1322 -0.0446 -0.0560 0.1439
|
||
9 N :fyyy 0.0061 0.0098 -0.0269 -0.1322 0.0149 -0.0560 0.1439
|
||
10 N :fyzz 0.0151 0.0324 0.1157 0.1584 -0.0000 -0.1154 0.0112
|
||
11 N :fxxy 0.0791 0.1256 -0.6946 -2.7326 0.7266 -0.6488 3.3764
|
||
12 N :fyyy 0.0791 0.1256 -0.6946 -2.7326 -0.2422 -0.6488 3.3764
|
||
13 N :fyzz 0.1590 0.3174 0.0874 -1.6249 -0.0000 -1.7116 2.0497
|
||
14 N :g500 0.0012 -0.0026 0.0563 0.1500 -0.0616 0.0341 -0.0335
|
||
15 N :g500 0.0012 -0.0026 0.0563 0.1500 0.0205 0.0341 -0.0335
|
||
16 N :g500 -0.0059 -0.0175 -0.0097 0.0514 -0.0000 0.0952 0.0254
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -1.3778 0.0000 0.4369
|
||
2 N :py -5.6614 -0.0000 5.6659
|
||
3 N :py 6.6522 0.0000 4.1567
|
||
4 N :py -1.1509 0.0000 0.5903
|
||
5 N :dyz 0.1730 -0.0000 0.8146
|
||
6 N :dyz 4.1744 0.0000 -11.9176
|
||
7 N :dyz 1.5663 -0.0000 -1.9059
|
||
8 N :fxxy -0.0795 -0.2047 -0.0799
|
||
9 N :fyyy -0.0795 0.0682 -0.0799
|
||
10 N :fyzz -0.3223 -0.0000 0.8746
|
||
11 N :fxxy -1.3788 0.5349 0.1562
|
||
12 N :fyyy -1.3788 -0.1783 0.1562
|
||
13 N :fyzz -2.5635 -0.0000 1.5548
|
||
14 N :g500 -0.0062 -0.6107 1.0815
|
||
15 N :g500 -0.0062 0.2036 1.0815
|
||
16 N :g500 0.1354 -0.0000 0.2655
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.0966 -0.1066 0.0961 0.2911 0.0000 0.1377 0.7841
|
||
2 N :dxy -0.1524 -0.0712 1.7657 1.4998 -0.0000 2.2219 -8.7824
|
||
3 N :dxy 2.0385 -2.0483 1.1135 1.1669 -0.0000 -0.4607 -0.4533
|
||
4 N :fxyz -0.0227 0.0998 -0.1262 -0.2859 0.0000 0.2980 2.1048
|
||
5 N :fxyz -0.5305 1.8649 -2.0528 -1.8330 0.0000 0.8334 1.9288
|
||
6 N :g500 0.0361 -0.0521 0.0632 -0.0290 0.2439 -0.4112 0.6937
|
||
7 N :g500 0.0361 -0.0521 0.0632 -0.0290 -0.2439 -0.4112 0.6937
|
||
8 N :g500 0.1007 -0.2527 0.2463 0.8997 0.0000 -0.6275 -0.4166
|
||
|
||
Orbital 8
|
||
1 N :dxy -4.6434
|
||
2 N :dxy 23.2405
|
||
3 N :dxy -0.6931
|
||
4 N :fxyz 0.1352
|
||
5 N :fxyz -1.6385
|
||
6 N :g500 -2.2960
|
||
7 N :g500 -2.2960
|
||
8 N :g500 -2.0746
|
||
|
||
Total CPU time used in SIRIUS : 0.58 seconds
|
||
Total wall time used in SIRIUS : 0.31 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:25:36 2020
|
||
Host name : nazare091.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6198
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5110
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -107.9977629326270119
|
||
Iter. 1: Coupled cluster CC2 energy : -107.9977404153085843
|
||
Iter. 2: Coupled cluster CC2 energy : -107.9988761864236153
|
||
Iter. 3: Coupled cluster CC2 energy : -107.9989585371377672
|
||
Iter. 4: Coupled cluster CC2 energy : -107.9989357110464283
|
||
Iter. 5: Coupled cluster CC2 energy : -107.9989353997679018
|
||
Iter. 6: Coupled cluster CC2 energy : -107.9989361089553341
|
||
Iter. 7: Coupled cluster CC2 energy : -107.9989361097505167
|
||
|
||
CC2 energy converged to within 0.10D-07 is -107.998936109751
|
||
Final 2-norm of the CC vector function: 3.12524518D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -107.6623185511
|
||
|
||
Total MP2 energy: -107.9977629326
|
||
|
||
Total CC2 energy: -107.9989361098
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29805
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6260478387 17.0356282721
|
||
2 0.6427521961 17.4901769591
|
||
3 0.7292833971 19.8448107159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.372888271073663
|
||
@@ 1 2 -107.356183913679374
|
||
@@ 1 3 -107.269652712668801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4442 %
|
||
|
||
Double Excitation Contribution : 3.5558 %
|
||
|
||
||T1||/||T2|| : 5.2080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.204680 |
|
||
| 1 1 | 2 2 | 29 | | -0.210635 |
|
||
| 5 5 | 1 1 | 85 | | 0.929830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.053174 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.053719 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.039330 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.050542 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.039330 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.050542 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.041209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196412
|
||
|
||
Printed all double excitations greater than 0.037714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2389 %
|
||
|
||
Double Excitation Contribution : 3.7611 %
|
||
|
||
||T1||/||T2|| : 5.0585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.945292 |
|
||
| 5 5 | 1 1 | 85 | | -0.207094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.061107 |
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.058810 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.048473 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.048473 |
|
||
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.044421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.196203
|
||
|
||
Printed all double excitations greater than 0.038787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6890 %
|
||
|
||
Double Excitation Contribution : 4.3110 %
|
||
|
||
||T1||/||T2|| : 4.7113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.938212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.075830 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.050226 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.051675 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.051675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
Printed all single excitations greater than 0.195641
|
||
|
||
Printed all double excitations greater than 0.041526
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5615771098 15.2812904973
|
||
2 0.6260553315 17.0358321632
|
||
3 0.7169978207 19.5105031766
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.437358999988575
|
||
@@ 1 2 -107.372880778211595
|
||
@@ 1 3 -107.281938289055830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2126 % / 0.4477 %
|
||
|
||
||T1||/||T2|| : 12.2663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.690531 |
|
||
| 5 5 | 1 1 | 85 | | -0.687933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.003727 |
|
||
| 1 1 1 1 | 1 1 2 1 | 28 1 | (-) 379 | 0.003790 |
|
||
| 1 1 1 1 | 4 1 2 1 | 31 1 | (-) 466 | -0.003400 |
|
||
| 1 1 1 1 | 5 1 2 1 | 32 1 | (+) 497 | -0.003632 |
|
||
| 1 1 1 1 | 1 2 2 1 | 28 2 | (-) 380 | -0.003501 |
|
||
| 1 1 1 1 | 1 4 2 1 | 28 4 | (-) 382 | 0.005312 |
|
||
| 1 1 1 1 | 5 1 2 2 | 32 28 | (-) 524 | 0.011998 |
|
||
| 1 1 1 1 | 6 1 2 2 | 33 28 | (-) 556 | -0.004493 |
|
||
| 1 1 1 1 | 9 1 2 2 | 36 28 | (-) 658 | -0.003674 |
|
||
| 2 1 2 1 | 1 1 1 1 | 55 1 | (+) 1486 | 0.003441 |
|
||
| 2 1 2 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.003872 |
|
||
| 2 1 2 1 | 3 1 1 1 | 57 1 | (-) 1597 | -0.003364 |
|
||
| 2 1 2 1 | 1 1 1 2 | 55 28 | (+) 1513 | -0.012011 |
|
||
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.010601 |
|
||
| 2 1 2 1 | 2 1 1 2 | 56 28 | (+) 1568 | 0.005710 |
|
||
| 2 1 2 1 | 2 1 1 2 | 56 28 | (-) 1568 | 0.003940 |
|
||
| 2 1 2 1 | 3 1 1 2 | 57 28 | (+) 1624 | 0.007605 |
|
||
| 2 1 2 1 | 3 1 1 2 | 57 28 | (-) 1624 | 0.007901 |
|
||
| 2 1 2 1 | 6 1 1 2 | 60 28 | (+) 1798 | -0.003591 |
|
||
| 2 1 2 1 | 6 1 1 2 | 60 28 | (-) 1798 | -0.003812 |
|
||
| 2 1 2 1 | 1 2 1 2 | 55 29 | (+) 1514 | -0.003453 |
|
||
| 3 1 3 1 | 1 1 1 1 | 70 1 | (+) 2416 | 0.003441 |
|
||
| 3 1 3 1 | 1 1 1 1 | 70 1 | (-) 2416 | 0.003872 |
|
||
| 3 1 3 1 | 3 1 1 1 | 72 1 | (-) 2557 | -0.003364 |
|
||
| 3 1 3 1 | 1 1 1 2 | 70 28 | (+) 2443 | -0.012011 |
|
||
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.010601 |
|
||
| 3 1 3 1 | 2 1 1 2 | 71 28 | (+) 2513 | 0.005710 |
|
||
| 3 1 3 1 | 2 1 1 2 | 71 28 | (-) 2513 | 0.003940 |
|
||
| 3 1 3 1 | 3 1 1 2 | 72 28 | (+) 2584 | 0.007605 |
|
||
| 3 1 3 1 | 3 1 1 2 | 72 28 | (-) 2584 | 0.007901 |
|
||
| 3 1 3 1 | 6 1 1 2 | 75 28 | (+) 2803 | -0.003591 |
|
||
| 3 1 3 1 | 6 1 1 2 | 75 28 | (-) 2803 | -0.003812 |
|
||
| 3 1 3 1 | 1 2 1 2 | 70 29 | (+) 2444 | -0.003453 |
|
||
| 5 1 5 1 | 1 1 1 1 | 85 1 | (+) 3571 | -0.003550 |
|
||
| 5 1 5 1 | 1 1 1 1 | 85 1 | (-) 3571 | -0.003411 |
|
||
| 5 1 5 1 | 3 1 1 1 | 87 1 | (+) 3742 | -0.003810 |
|
||
| 5 1 5 1 | 6 1 1 1 | 90 1 | (+) 4006 | -0.003519 |
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.013647 |
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.005886 |
|
||
| 5 1 5 1 | 2 1 1 2 | 86 28 | (+) 3683 | 0.003451 |
|
||
| 5 1 5 1 | 2 1 1 2 | 86 28 | (-) 3683 | 0.007178 |
|
||
| 5 1 5 1 | 3 1 1 2 | 87 28 | (+) 3769 | 0.004569 |
|
||
| 5 1 5 1 | 3 1 1 2 | 87 28 | (-) 3769 | 0.008916 |
|
||
| 5 1 5 1 | 5 1 1 2 | 89 28 | (-) 3944 | 0.007493 |
|
||
| 5 1 5 1 | 7 1 1 2 | 91 28 | (-) 4123 | 0.005181 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | (+) 3599 | 0.006494 |
|
||
| 5 1 5 1 | 1 4 1 2 | 85 31 | (+) 3601 | -0.005556 |
|
||
| 5 1 5 1 | 1 5 1 2 | 85 32 | (-) 3602 | 0.011475 |
|
||
| 5 2 5 2 | 1 1 1 1 | 85 55 | (+) 3625 | 0.010466 |
|
||
| 5 2 5 2 | 1 1 1 1 | 85 55 | (-) 3625 | -0.009000 |
|
||
| 5 2 5 2 | 1 2 1 1 | 85 56 | (+) 3626 | -0.004744 |
|
||
| 5 2 5 2 | 1 3 1 1 | 85 57 | (+) 3627 | -0.004864 |
|
||
| 5 2 5 2 | 1 3 1 1 | 85 57 | (-) 3627 | 0.005816 |
|
||
| 5 3 5 3 | 1 1 1 1 | 85 70 | (+) 3640 | 0.010466 |
|
||
| 5 3 5 3 | 1 1 1 1 | 85 70 | (-) 3640 | -0.009000 |
|
||
| 5 3 5 3 | 1 2 1 1 | 85 71 | (+) 3641 | -0.004744 |
|
||
| 5 3 5 3 | 1 3 1 1 | 85 72 | (+) 3642 | -0.004864 |
|
||
| 5 3 5 3 | 1 3 1 1 | 85 72 | (-) 3642 | 0.005816 |
|
||
| 5 5 5 5 | 2 1 1 1 | 86 85 | (-) 3740 | -0.007819 |
|
||
| 5 5 5 5 | 3 1 1 1 | 87 85 | (-) 3826 | -0.009818 |
|
||
| 5 5 5 5 | 5 1 1 1 | 89 85 | (-) 4001 | -0.006811 |
|
||
| 5 5 5 5 | 7 1 1 1 | 91 85 | (-) 4180 | -0.004711 |
|
||
| 1 2 2 1 | 3 1 1 2 | 33 16 | (-) 6872 | 0.003405 |
|
||
| 4 2 3 1 | 1 1 1 2 | 58 16 | (-) 7997 | -0.003405 |
|
||
| 6 2 5 1 | 1 1 1 2 | 66 16 | (+) 8489 | -0.004896 |
|
||
| 6 2 5 1 | 1 1 1 2 | 66 16 | (-) 8489 | -0.003806 |
|
||
| 6 2 5 1 | 2 1 1 2 | 67 16 | (-) 8555 | 0.004706 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.004936 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | (-) 8504 | 0.005835 |
|
||
| 6 1 5 2 | 2 1 1 1 | 67 31 | (+) 8570 | 0.007410 |
|
||
| 6 1 5 2 | 2 1 1 1 | 67 31 | (-) 8570 | -0.005590 |
|
||
| 6 1 5 2 | 3 1 1 1 | 68 31 | (+) 8637 | -0.004399 |
|
||
| 6 6 5 5 | 2 1 1 1 | 67 66 | (-) 8605 | 0.003850 |
|
||
| 4 3 2 1 | 1 1 1 2 | 31 16 | (-) 10130 | -0.003405 |
|
||
| 1 3 3 1 | 3 1 1 2 | 41 16 | (-) 10485 | -0.003405 |
|
||
| 7 3 5 1 | 1 1 1 2 | 66 16 | (+) 11810 | -0.004896 |
|
||
| 7 3 5 1 | 1 1 1 2 | 66 16 | (-) 11810 | -0.003806 |
|
||
| 7 3 5 1 | 2 1 1 2 | 67 16 | (-) 11876 | 0.004706 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.004936 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | (-) 11833 | 0.005835 |
|
||
| 7 1 5 3 | 2 1 1 1 | 67 39 | (+) 11899 | 0.007410 |
|
||
| 7 1 5 3 | 2 1 1 1 | 67 39 | (-) 11899 | -0.005590 |
|
||
| 7 1 5 3 | 3 1 1 1 | 68 39 | (+) 11966 | -0.004399 |
|
||
| 7 7 5 5 | 2 1 1 1 | 67 66 | (-) 11926 | 0.003850 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 14919 | -0.004879 |
|
||
| 5 5 1 1 | 3 1 2 2 | 31 29 | (-) 14949 | -0.003451 |
|
||
| 5 5 1 1 | 5 1 2 2 | 33 29 | (-) 15012 | -0.006395 |
|
||
| 5 5 1 1 | 7 1 2 2 | 35 29 | (-) 15079 | -0.005530 |
|
||
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | -0.003267 |
|
||
| 6 5 2 1 | 2 1 1 1 | 58 1 | (-) 16109 | 0.004796 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.004888 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.008792 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | (+) 16137 | 0.008128 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | (-) 16137 | 0.012606 |
|
||
| 6 5 2 1 | 3 1 1 2 | 59 29 | (+) 16195 | -0.004649 |
|
||
| 6 5 2 1 | 3 1 1 2 | 59 29 | (-) 16195 | -0.005535 |
|
||
| 6 5 2 1 | 4 1 1 2 | 60 29 | (-) 16254 | 0.003402 |
|
||
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | -0.003267 |
|
||
| 7 5 3 1 | 2 1 1 1 | 74 1 | (-) 17157 | 0.004796 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.004888 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.008792 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | (+) 17185 | 0.008128 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | (-) 17185 | 0.012606 |
|
||
| 7 5 3 1 | 3 1 1 2 | 75 29 | (+) 17259 | -0.004649 |
|
||
| 7 5 3 1 | 3 1 1 2 | 75 29 | (-) 17259 | -0.005535 |
|
||
| 7 5 3 1 | 4 1 1 2 | 76 29 | (-) 17334 | 0.003402 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | 0.004950 |
|
||
| 1 5 5 1 | 2 1 1 2 | 90 29 | (-) 18489 | -0.003911 |
|
||
| 1 5 5 1 | 4 1 1 2 | 92 29 | (-) 18670 | 0.005065 |
|
||
| 1 5 5 1 | 5 1 1 2 | 93 29 | (-) 18762 | -0.006803 |
|
||
| 1 5 5 1 | 8 1 1 2 | 96 29 | (-) 19044 | 0.003908 |
|
||
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | -0.004666 |
|
||
| 1 5 5 1 | 1 3 1 2 | 89 31 | (-) 18402 | -0.003659 |
|
||
| 1 5 5 1 | 1 5 1 2 | 89 33 | (-) 18404 | -0.006912 |
|
||
| 1 5 5 1 | 1 7 1 2 | 89 35 | (-) 18406 | -0.005964 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.008709 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.012540 |
|
||
| 1 6 5 2 | 1 3 1 1 | 89 59 | (-) 18430 | -0.005481 |
|
||
| 1 6 5 2 | 1 4 1 1 | 89 60 | (-) 18431 | 0.003405 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.008709 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.012540 |
|
||
| 1 7 5 3 | 1 3 1 1 | 89 75 | (-) 18446 | -0.005481 |
|
||
| 1 7 5 3 | 1 4 1 1 | 89 76 | (-) 18447 | 0.003405 |
|
||
| 1 1 5 5 | 2 1 1 1 | 90 89 | (-) 18549 | 0.003338 |
|
||
| 1 1 5 5 | 4 1 1 1 | 92 89 | (-) 18730 | -0.005233 |
|
||
| 1 1 5 5 | 5 1 1 1 | 93 89 | (-) 18822 | 0.007113 |
|
||
| 1 1 5 5 | 8 1 1 1 | 96 89 | (-) 19104 | -0.004150 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.004662 |
|
||
| 5 6 2 1 | 1 2 1 2 | 33 18 | (-) 21671 | -0.005415 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.004662 |
|
||
| 5 7 3 1 | 1 2 1 2 | 41 18 | (-) 25449 | -0.005415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.199339
|
||
|
||
|
||
Printed all double excitations greater than 0.003250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5535 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4204 % / 1.0261 %
|
||
|
||
||T1||/||T2|| : 8.2543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.679929 |
|
||
| 1 1 | 2 2 | 29 | | -0.297277 |
|
||
| 5 5 | 1 1 | 85 | | 0.649727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.036416 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | -0.024682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198548
|
||
|
||
|
||
Printed all double excitations greater than 0.024054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4016 % / 1.0137 %
|
||
|
||
||T1||/||T2|| : 8.3458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.932186 |
|
||
| 5 5 | 1 1 | 85 | | 0.259863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.027894 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.028048 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.025658 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.025658 |
|
||
| 1 1 5 5 | 2 1 1 1 | 90 89 | (-) 18549 | 0.024475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.198580
|
||
|
||
|
||
Printed all double excitations greater than 0.023794
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6145983386 16.7240715257
|
||
2 0.6304828895 17.1563121444
|
||
3 0.8593537447 23.3842049181
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.384337771178750
|
||
@@ 2 2 -107.368453220235239
|
||
@@ 2 3 -107.139582365093531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5336 %
|
||
|
||
Double Excitation Contribution : 3.4664 %
|
||
|
||
||T1||/||T2|| : 5.2772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.234708 |
|
||
| 6 5 | 1 1 | 66 | | 0.934844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.051211 |
|
||
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.040433 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.047220 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.046296 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.046873 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.049027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.196503
|
||
|
||
Printed all double excitations greater than 0.037236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1221 %
|
||
|
||
Double Excitation Contribution : 3.8779 %
|
||
|
||
||T1||/||T2|| : 4.9787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.938362 |
|
||
| 6 5 | 1 1 | 66 | | -0.240341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.076553 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.043878 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.039580 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.049889 |
|
||
| 6 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.041249 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.039874 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.049772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196084
|
||
|
||
Printed all double excitations greater than 0.039385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6495 %
|
||
|
||
Double Excitation Contribution : 3.3505 %
|
||
|
||
||T1||/||T2|| : 5.3708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.963906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.058463 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.047420 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.045836 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.057140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.196621
|
||
|
||
Printed all double excitations greater than 0.036609
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5376729826 14.6308261100
|
||
2 0.6212224093 16.9043216596
|
||
3 0.8478862067 23.0721573370
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.461263127109817
|
||
@@ 2 2 -107.377713700440950
|
||
@@ 2 3 -107.151049903043670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1856 % / 0.5653 %
|
||
|
||
||T1||/||T2|| : 11.4966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.914483 |
|
||
| 6 5 | 2 1 | 67 | | -0.349018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.017861 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.021838 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.017828 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.020040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199248
|
||
|
||
|
||
Printed all double excitations greater than 0.017331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3371 % / 0.8871 %
|
||
|
||
||T1||/||T2|| : 8.9827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.969972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.026417 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.022998 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.025285 |
|
||
| 6 1 1 5 | 8 8 2 1 | 24 96 | (-) 21355 | 0.022194 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.025115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3568 % / 0.7836 %
|
||
|
||
||T1||/||T2|| : 9.3103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.927265 |
|
||
| 6 5 | 2 1 | 67 | | 0.262303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.024160 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022552 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.021689 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | 0.023867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.198856
|
||
|
||
|
||
Printed all double excitations greater than 0.021359
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6145983386 16.7240715257
|
||
2 0.6304828895 17.1563121444
|
||
3 0.8593537447 23.3842049181
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.384337771178693
|
||
@@ 3 2 -107.368453220234770
|
||
@@ 3 3 -107.139582365093489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5336 %
|
||
|
||
Double Excitation Contribution : 3.4664 %
|
||
|
||
||T1||/||T2|| : 5.2772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.234708 |
|
||
| 7 5 | 1 1 | 66 | | 0.934844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.051211 |
|
||
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.040433 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.046873 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.049027 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.046296 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.047220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.196503
|
||
|
||
Printed all double excitations greater than 0.037236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1221 %
|
||
|
||
Double Excitation Contribution : 3.8779 %
|
||
|
||
||T1||/||T2|| : 4.9787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.938362 |
|
||
| 7 5 | 1 1 | 66 | | -0.240341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.076553 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.043878 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.039874 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.049772 |
|
||
| 7 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.041249 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.039580 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.049889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196084
|
||
|
||
Printed all double excitations greater than 0.039385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6495 %
|
||
|
||
Double Excitation Contribution : 3.3505 %
|
||
|
||
||T1||/||T2|| : 5.3708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.963906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.047420 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.058463 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.045836 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.057140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.196621
|
||
|
||
Printed all double excitations greater than 0.036609
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5376729826 14.6308261100
|
||
2 0.6212224093 16.9043216596
|
||
3 0.8478862067 23.0721573370
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.461263127109802
|
||
@@ 3 2 -107.377713700440509
|
||
@@ 3 3 -107.151049903043642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1856 % / 0.5653 %
|
||
|
||
||T1||/||T2|| : 11.4966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.914483 |
|
||
| 7 5 | 2 1 | 67 | | -0.349018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.017861 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.020040 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.017828 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.021838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199248
|
||
|
||
|
||
Printed all double excitations greater than 0.017331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3371 % / 0.8871 %
|
||
|
||
||T1||/||T2|| : 8.9827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.969972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.026417 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.022998 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.025115 |
|
||
| 7 1 1 5 | 8 8 2 1 | 24 96 | (-) 21355 | 0.022194 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.025285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3568 % / 0.7836 %
|
||
|
||
||T1||/||T2|| : 9.3103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.927265 |
|
||
| 7 5 | 2 1 | 67 | | 0.262303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022552 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.024160 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.021689 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | 0.023867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.198856
|
||
|
||
|
||
Printed all double excitations greater than 0.021359
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8691058132 23.6495722034
|
||
2 0.8736137889 23.7722404609
|
||
3 1.0112199906 27.5166956855
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.129830296503727
|
||
@@ 4 2 -107.125322320849037
|
||
@@ 4 3 -106.987716119132401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7276 %
|
||
|
||
Double Excitation Contribution : 3.2724 %
|
||
|
||
||T1||/||T2|| : 5.4368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.690867 |
|
||
| 3 2 | 1 1 | 17 | | 0.690867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.042072 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.039135 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.042356 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.039135 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.042356 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196700
|
||
|
||
Printed all double excitations greater than 0.036180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7801 %
|
||
|
||
Double Excitation Contribution : 3.2199 %
|
||
|
||
||T1||/||T2|| : 5.4824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.691934 |
|
||
| 3 2 | 1 1 | 17 | | 0.691934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.037085 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.037085 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.042427 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.037085 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.042427 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.037085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.196754
|
||
|
||
Printed all double excitations greater than 0.035888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4456 %
|
||
|
||
Double Excitation Contribution : 3.5544 %
|
||
|
||
||T1||/||T2|| : 5.2091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.977458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.053520 |
|
||
| 8 1 1 5 | 1 13 2 1 | 9 101 | 25107 | -0.041909 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.047902 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.047902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196413
|
||
|
||
Printed all double excitations greater than 0.037706
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8607797439 23.4230083327
|
||
2 0.8746690552 23.8009557187
|
||
3 0.9962274191 27.1087270605
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.138156365802701
|
||
@@ 4 2 -107.124267054510454
|
||
@@ 4 3 -107.002708690692259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3189 % / 0.7378 %
|
||
|
||
||T1||/||T2|| : 9.6764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.695286 |
|
||
| 3 2 | 1 1 | 17 | | 0.695286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020940 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.020940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198940
|
||
|
||
|
||
Printed all double excitations greater than 0.020559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3341 % / 0.8083 %
|
||
|
||
||T1||/||T2|| : 9.3025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.699402 |
|
||
| 3 2 | 1 1 | 17 | | 0.699402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.021462 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.021462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198854
|
||
|
||
|
||
Printed all double excitations greater than 0.021376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9739 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2575 % / 0.7686 %
|
||
|
||
||T1||/||T2|| : 9.8211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.984635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.021685 |
|
||
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | 0.020654 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.023763 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.023763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198971
|
||
|
||
|
||
Printed all double excitations greater than 0.020260
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6013690899 16.3640853565
|
||
2 0.6333970831 17.2356113848
|
||
3 0.7116149702 19.3640283646
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.397567019879091
|
||
@@ 5 2 -107.365539026683862
|
||
@@ 5 3 -107.287321139516180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4698 %
|
||
|
||
Double Excitation Contribution : 3.5302 %
|
||
|
||
||T1||/||T2|| : 5.2275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.877380 |
|
||
| 5 1 | 1 2 | 29 | | -0.405532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.050153 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | -0.040439 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | -0.040439 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.053808 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.087437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.196438
|
||
|
||
Printed all double excitations greater than 0.037578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6078 %
|
||
|
||
Double Excitation Contribution : 4.3922 %
|
||
|
||
||T1||/||T2|| : 4.6656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.386754 |
|
||
| 1 5 | 2 1 | 90 | | -0.326392 |
|
||
| 5 1 | 1 2 | 29 | | 0.831129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.073135 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.051291 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.047661 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.047661 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.043558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.195559
|
||
|
||
Printed all double excitations greater than 0.041915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0667 %
|
||
|
||
Double Excitation Contribution : 3.9333 %
|
||
|
||
||T1||/||T2|| : 4.9421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 90 | | 0.919791 |
|
||
| 5 1 | 1 2 | 29 | | 0.282245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.050331 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.040730 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.040730 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.050331 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.069297 |
|
||
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.049214 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.054049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.196027
|
||
|
||
Printed all double excitations greater than 0.039665
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5576179073 15.1735551178
|
||
2 0.6291253937 17.1193728040
|
||
3 0.7033624421 19.1394656514
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.441318202452493
|
||
@@ 5 2 -107.369810716059959
|
||
@@ 5 3 -107.295573667631032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1786 % / 0.4760 %
|
||
|
||
||T1||/||T2|| : 12.3197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.839831 |
|
||
| 5 1 | 1 2 | 29 | | -0.502064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.017118 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.017118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.199344
|
||
|
||
|
||
Printed all double excitations greater than 0.016181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3827 % / 1.0041 %
|
||
|
||
||T1||/||T2|| : 8.4327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.488331 |
|
||
| 1 5 | 2 1 | 90 | | -0.395794 |
|
||
| 5 1 | 1 2 | 29 | | 0.760522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.032328 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.029370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198608
|
||
|
||
|
||
Printed all double excitations greater than 0.023552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3566 % / 0.9487 %
|
||
|
||
||T1||/||T2|| : 8.6955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 90 | | 0.902623 |
|
||
| 5 1 | 1 2 | 29 | | 0.356343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.024752 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.024752 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.032151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.198690
|
||
|
||
|
||
Printed all double excitations greater than 0.022850
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5919751100 16.1084621606
|
||
2 0.6216558391 16.9161158854
|
||
3 0.8884967870 24.1772274414
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.406960999764607
|
||
@@ 6 2 -107.377280270602398
|
||
@@ 6 3 -107.110439322714427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3327 %
|
||
|
||
Double Excitation Contribution : 3.6673 %
|
||
|
||
||T1||/||T2|| : 5.1252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.659603 |
|
||
| 6 1 | 1 2 | 17 | | 0.702666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.040792 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.047568 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.040366 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.043865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.196298
|
||
|
||
Printed all double excitations greater than 0.038301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5918 %
|
||
|
||
Double Excitation Contribution : 3.4082 %
|
||
|
||
||T1||/||T2|| : 5.3236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.722312 |
|
||
| 6 1 | 1 2 | 17 | | -0.625449 |
|
||
| 6 1 | 2 2 | 18 | | 0.210651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.040742 |
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.038472 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.038935 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.039110 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.039437 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.042010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196562
|
||
|
||
Printed all double excitations greater than 0.036923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1824 %
|
||
|
||
Double Excitation Contribution : 3.8176 %
|
||
|
||
||T1||/||T2|| : 5.0194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.968304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.051280 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.067907 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.043865 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.062857 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.058547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.196145
|
||
|
||
Printed all double excitations greater than 0.039077
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5568023461 15.1513625692
|
||
2 0.6091318227 16.5753200614
|
||
3 0.8785128155 23.9055497570
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.442133763631801
|
||
@@ 6 2 -107.389804287071314
|
||
@@ 6 3 -107.120423294210553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2312 % / 0.6399 %
|
||
|
||
||T1||/||T2|| : 10.6677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.270345 |
|
||
| 6 1 | 1 2 | 17 | | 0.891949 |
|
||
| 6 1 | 2 2 | 18 | | -0.335324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.019536 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.021500 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.020440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199127
|
||
|
||
|
||
Printed all double excitations greater than 0.018666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2591 % / 0.7801 %
|
||
|
||
||T1||/||T2|| : 9.7587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.949098 |
|
||
| 6 1 | 1 2 | 17 | | -0.231563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.024275 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.024337 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.029881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198958
|
||
|
||
|
||
Printed all double excitations greater than 0.020388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4048 % / 0.8839 %
|
||
|
||
||T1||/||T2|| : 8.7520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.880356 |
|
||
| 6 1 | 2 2 | 18 | | -0.399762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.023088 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.024155 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | -0.025419 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.028552 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.026648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022704
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5919751100 16.1084621606
|
||
2 0.6216558391 16.9161158854
|
||
3 0.8884967870 24.1772274414
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.406960999764379
|
||
@@ 7 2 -107.377280270602114
|
||
@@ 7 3 -107.110439322714413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3327 %
|
||
|
||
Double Excitation Contribution : 3.6673 %
|
||
|
||
||T1||/||T2|| : 5.1252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.659603 |
|
||
| 7 1 | 1 2 | 17 | | 0.702666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.040792 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.047568 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.040366 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.043865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.196298
|
||
|
||
Printed all double excitations greater than 0.038301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5918 %
|
||
|
||
Double Excitation Contribution : 3.4082 %
|
||
|
||
||T1||/||T2|| : 5.3236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.722312 |
|
||
| 7 1 | 1 2 | 17 | | -0.625449 |
|
||
| 7 1 | 2 2 | 18 | | 0.210651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.038935 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.040742 |
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.039437 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.038472 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.039110 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.042010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196562
|
||
|
||
Printed all double excitations greater than 0.036923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1824 %
|
||
|
||
Double Excitation Contribution : 3.8176 %
|
||
|
||
||T1||/||T2|| : 5.0194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.968304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.062857 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.043865 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.051280 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.058547 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.067907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.196145
|
||
|
||
Printed all double excitations greater than 0.039077
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5568023461 15.1513625692
|
||
2 0.6091318227 16.5753200615
|
||
3 0.8785128155 23.9055497570
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.442133763631773
|
||
@@ 7 2 -107.389804287070859
|
||
@@ 7 3 -107.120423294210426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2312 % / 0.6399 %
|
||
|
||
||T1||/||T2|| : 10.6677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.270345 |
|
||
| 7 1 | 1 2 | 17 | | 0.891949 |
|
||
| 7 1 | 2 2 | 18 | | -0.335324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.021500 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.019536 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.020440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199127
|
||
|
||
|
||
Printed all double excitations greater than 0.018666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2591 % / 0.7801 %
|
||
|
||
||T1||/||T2|| : 9.7587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.949098 |
|
||
| 7 1 | 1 2 | 17 | | -0.231563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.024337 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.024275 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.029881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198958
|
||
|
||
|
||
Printed all double excitations greater than 0.020388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4048 % / 0.8839 %
|
||
|
||
||T1||/||T2|| : 8.7520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.880356 |
|
||
| 7 1 | 2 2 | 18 | | -0.399762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | -0.025419 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.028552 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.023088 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.026648 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.024155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022704
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8264992664 22.4901890861
|
||
2 0.8305932484 22.6015920057
|
||
3 0.9899889052 26.9389684644
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.172436843391580
|
||
@@ 8 2 -107.168342861304836
|
||
@@ 8 3 -107.008947204500515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5107 %
|
||
|
||
Double Excitation Contribution : 2.4893 %
|
||
|
||
||T1||/||T2|| : 6.2588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.651046 |
|
||
| 6 3 | 2 1 | 34 | | 0.247601 |
|
||
| 7 2 | 1 1 | 17 | | 0.651046 |
|
||
| 7 2 | 2 1 | 18 | | -0.247601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.006368 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.006750 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.007172 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.008205 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.008341 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.008205 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.006368 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.006750 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.007172 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.008341 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | 0.006795 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.006377 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.013408 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.012498 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010766 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.008576 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.013408 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.012498 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.010407 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.008411 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013652 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.010766 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.011164 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007841 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.011164 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007841 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.006512 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.006512 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006795 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.006377 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010766 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.010766 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.008576 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013408 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.012498 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.010407 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.013408 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.012498 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.008411 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.013652 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.011164 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007841 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.011164 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007841 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.006512 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.006512 |
|
||
| 8 1 1 1 | 2 6 1 2 | 2 33 | 21450 | 0.007402 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.006368 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.009790 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006750 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015865 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008881 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.025756 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.014463 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.015579 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.027743 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.015619 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007172 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014231 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.016681 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006667 |
|
||
| 7 1 2 1 | 3 7 1 2 | 19 34 | 21523 | -0.007288 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.024265 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.010139 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.019492 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.007605 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.010888 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007036 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.011514 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.030476 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.018063 |
|
||
| 8 2 1 2 | 2 11 1 1 | 2 65 | 23242 | -0.007402 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.006368 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.009790 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006750 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.015579 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006667 |
|
||
| 8 2 1 2 | 4 12 1 1 | 4 66 | 23300 | 0.007288 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.030476 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.018063 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.015865 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.027743 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.015619 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.007172 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.014231 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.016681 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008881 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.024265 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.010139 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.019492 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.007605 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.010888 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | -0.007036 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.011514 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.025756 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.014463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
Printed all single excitations greater than 0.197495
|
||
|
||
Printed all double excitations greater than 0.006311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2403 %
|
||
|
||
Double Excitation Contribution : 2.7597 %
|
||
|
||
||T1||/||T2|| : 5.9360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.656969 |
|
||
| 6 3 | 2 1 | 34 | | -0.229782 |
|
||
| 7 2 | 1 1 | 17 | | 0.656969 |
|
||
| 7 2 | 2 1 | 18 | | -0.229782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.007769 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008383 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.006649 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.009203 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | -0.007127 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.007769 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.008383 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.007127 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.006649 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.009203 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006862 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.010205 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011345 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.010779 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.016410 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013425 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012533 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.025943 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.017062 |
|
||
| 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.007520 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.015984 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.016032 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.009152 |
|
||
| 5 4 2 2 | 22 5 1 1 | 54 35 | 9086 | 0.008721 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.011259 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007786 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | 11101 | -0.008454 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006862 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010779 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.016410 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013425 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.012533 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.025943 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.017062 |
|
||
| 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.007520 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.010205 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.011345 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.015984 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.016032 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.009152 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | 16449 | 0.008721 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.011259 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.007786 |
|
||
| 3 1 5 2 | 9 2 1 1 | 77 32 | 15583 | -0.008454 |
|
||
| 8 1 1 1 | 2 6 1 2 | 2 33 | 21450 | 0.007570 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.010010 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006780 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.016252 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008977 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.027302 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.016201 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.015688 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.028664 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.015975 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007229 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014477 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.017159 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007267 |
|
||
| 7 1 2 1 | 3 7 1 2 | 19 34 | 21523 | -0.007528 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.025058 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.010473 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.020029 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.007898 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.011117 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007138 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.011770 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.031207 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.018389 |
|
||
| 8 2 1 2 | 2 11 1 1 | 2 65 | 23242 | 0.007570 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | -0.010010 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006780 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.015688 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007267 |
|
||
| 8 2 1 2 | 4 12 1 1 | 4 66 | 23300 | -0.007528 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.031207 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.018389 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.016252 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.028664 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.015975 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007229 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.014477 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.017159 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.008977 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.025058 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010473 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.020029 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007898 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.011117 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.007138 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.011770 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.027302 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.016201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.197221
|
||
|
||
Printed all double excitations greater than 0.006645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9037 %
|
||
|
||
Double Excitation Contribution : 3.0963 %
|
||
|
||
||T1||/||T2|| : 5.5943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.981404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.035913 |
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.047158 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.047158 |
|
||
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.045298 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.035913 |
|
||
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.042850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196879
|
||
|
||
Printed all double excitations greater than 0.035193
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7994943611 21.7553482338
|
||
2 0.8269812008 22.5033031895
|
||
3 0.9793911381 26.6505885504
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.199441748642528
|
||
@@ 8 2 -107.171954908946290
|
||
@@ 8 3 -107.019544971662015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2100 % / 0.5164 %
|
||
|
||
||T1||/||T2|| : 11.6904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.635973 |
|
||
| 6 3 | 2 1 | 34 | | -0.282400 |
|
||
| 7 2 | 1 1 | 17 | | 0.635973 |
|
||
| 7 2 | 2 1 | 18 | | -0.282400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003441 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003506 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003506 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003441 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009589 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.008367 |
|
||
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.003926 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006165 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006023 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.003631 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004842 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005384 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004754 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004046 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.006491 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004378 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.008734 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.008030 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004420 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.004847 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004378 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.003631 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004842 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005384 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004754 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006165 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006023 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004046 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006491 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.004847 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008030 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004420 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.008734 |
|
||
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | 0.004045 |
|
||
| 8 1 1 1 | 2 6 1 2 | 2 33 | (-) 21450 | -0.003497 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005603 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.004636 |
|
||
| 8 1 1 1 | 8 6 1 2 | 8 33 | (+) 21456 | -0.003426 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007630 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004019 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012018 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006842 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007329 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.011001 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.012745 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.005477 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007333 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003468 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.005254 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.006791 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007097 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007775 |
|
||
| 7 1 2 1 | 3 7 1 2 | 19 34 | (-) 21523 | 0.003461 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011183 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004613 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.009146 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.005149 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005492 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013947 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007903 |
|
||
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.004045 |
|
||
| 8 2 1 2 | 2 11 1 1 | 2 65 | (-) 23242 | -0.003497 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005603 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004636 |
|
||
| 8 2 1 2 | 8 11 1 1 | 8 65 | (+) 23248 | -0.003426 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.008367 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007329 |
|
||
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.003926 |
|
||
| 8 2 1 2 | 4 12 1 1 | 4 66 | (-) 23300 | 0.003461 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013947 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.007903 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007630 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.011001 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.012745 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.005477 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007333 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003468 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.005254 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.006791 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007097 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007775 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004019 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011183 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004613 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.009146 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005149 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005492 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009589 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012018 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.199272
|
||
|
||
|
||
Printed all double excitations greater than 0.003409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2556 % / 0.6611 %
|
||
|
||
||T1||/||T2|| : 10.3964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.656236 |
|
||
| 6 3 | 2 1 | 34 | | -0.249625 |
|
||
| 7 2 | 1 1 | 17 | | -0.656236 |
|
||
| 7 2 | 2 1 | 18 | | 0.249625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003877 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.010189 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.009371 |
|
||
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | -0.004346 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.005160 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005678 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.008284 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005160 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005678 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.012915 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008617 |
|
||
| 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | -0.004014 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.008480 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.008048 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.006076 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008110 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.006076 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004770 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.009305 |
|
||
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.004393 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.008481 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.004556 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | 0.004393 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.008284 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005160 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.005678 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.012915 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.008617 |
|
||
| 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | 0.004014 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.005160 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005678 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.008048 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.008110 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004770 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.004393 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008481 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004556 |
|
||
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | -0.004393 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.009305 |
|
||
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.004333 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005972 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004934 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.008144 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004210 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.013389 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.008008 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007703 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.011931 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.013985 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005804 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.007874 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.005493 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.007173 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.007637 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.008407 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.012233 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.005110 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.009824 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003838 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.005487 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.005803 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.014956 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.008386 |
|
||
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.004333 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005972 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004934 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.009371 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007703 |
|
||
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.004346 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014956 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.008386 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.008144 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.011931 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.013985 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.005804 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007874 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.005493 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.007173 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007637 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008407 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004210 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.012233 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005110 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.009824 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003838 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005487 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005803 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010189 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013389 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.008008 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199081
|
||
|
||
|
||
Printed all double excitations greater than 0.003830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1255 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2011 % / 0.6735 %
|
||
|
||
||T1||/||T2|| : 10.6466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.982411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.023179 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.023179 |
|
||
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.021034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.199124
|
||
|
||
|
||
Printed all double excitations greater than 0.018703
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -107.9989361097505167
|
||
Iter. 1: Coupled cluster CCSD energy : -108.0033076976666990
|
||
Iter. 2: Coupled cluster CCSD energy : -108.0073409709415273
|
||
Iter. 3: Coupled cluster CCSD energy : -108.0072974379180835
|
||
Iter. 4: Coupled cluster CCSD energy : -108.0072979347132218
|
||
Iter. 5: Coupled cluster CCSD energy : -108.0073062550177667
|
||
Iter. 6: Coupled cluster CCSD energy : -108.0073063345066089
|
||
Iter. 7: Coupled cluster CCSD energy : -108.0073064189178638
|
||
Iter. 8: Coupled cluster CCSD energy : -108.0073064411930091
|
||
Iter. 9: Coupled cluster CCSD energy : -108.0073064298807566
|
||
Iter. 10: Coupled cluster CCSD energy : -108.0073064295535943
|
||
|
||
CCSD energy converged to within 0.10D-07 is -108.007306429554
|
||
Final 2-norm of the CC vector function: 1.32374803D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -107.6623185511
|
||
|
||
Total RSTAR energy: -107.9989361098
|
||
|
||
Total CCSD energy: -108.0073064296
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29805
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6275577702 17.0767156000
|
||
2 0.6436239374 17.5138982473
|
||
3 0.7320536317 19.9201926345
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.379748659310692
|
||
@@ 1 2 -107.363682492152677
|
||
@@ 1 3 -107.275252797853199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8672 %
|
||
|
||
Double Excitation Contribution : 4.1328 %
|
||
|
||
||T1||/||T2|| : 4.8163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.217840 |
|
||
| 5 5 | 1 1 | 85 | | 0.940998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.065725 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.057689 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.051588 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.051588 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.043833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.195824
|
||
|
||
Printed all double excitations greater than 0.040659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5792 %
|
||
|
||
Double Excitation Contribution : 4.4208 %
|
||
|
||
||T1||/||T2|| : 4.6498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.954298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.063934 |
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.058926 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.053881 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.053881 |
|
||
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.045092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.195529
|
||
|
||
Printed all double excitations greater than 0.042052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2376 %
|
||
|
||
Double Excitation Contribution : 4.7624 %
|
||
|
||
||T1||/||T2|| : 4.4719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.927625 |
|
||
| 5 5 | 1 1 | 85 | | 0.204570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.079591 |
|
||
| 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.045668 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.050479 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.054863 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.054863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.195180
|
||
|
||
Printed all double excitations greater than 0.043646
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5602772014 15.2459181920
|
||
2 0.6287490618 17.1091322935
|
||
3 0.7195903141 19.5810485116
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.447029228131456
|
||
@@ 1 2 -107.378557367707756
|
||
@@ 1 3 -107.287716115422342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2222 % / 0.5671 %
|
||
|
||
||T1||/||T2|| : 11.2109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.693165 |
|
||
| 5 5 | 1 1 | 85 | | -0.683465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.020135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.199209
|
||
|
||
|
||
Printed all double excitations greater than 0.017769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3416 % / 1.1547 %
|
||
|
||
||T1||/||T2|| : 8.1137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.672780 |
|
||
| 1 1 | 2 2 | 29 | | -0.328291 |
|
||
| 5 5 | 1 1 | 85 | | 0.641240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.038727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198498
|
||
|
||
|
||
Printed all double excitations greater than 0.024464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3244 % / 1.1424 %
|
||
|
||
||T1||/||T2|| : 8.1959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.919177 |
|
||
| 5 5 | 1 1 | 85 | | 0.286698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.027843 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.031817 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.027339 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.027339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.198528
|
||
|
||
|
||
Printed all double excitations greater than 0.024223
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6121524343 16.6575150848
|
||
2 0.6310895383 17.1728198984
|
||
3 0.8577197488 23.3397416286
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.395153995253267
|
||
@@ 2 2 -107.376216891224630
|
||
@@ 2 3 -107.149586680772288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4737 %
|
||
|
||
Double Excitation Contribution : 4.5263 %
|
||
|
||
||T1||/||T2|| : 4.5927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.266774 |
|
||
| 6 5 | 1 1 | 66 | | 0.919735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.058966 |
|
||
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.043472 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.050459 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.046764 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.056152 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.055755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.195421
|
||
|
||
Printed all double excitations greater than 0.042550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5798 %
|
||
|
||
Double Excitation Contribution : 4.4202 %
|
||
|
||
||T1||/||T2|| : 4.6501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.927002 |
|
||
| 6 5 | 1 1 | 66 | | -0.266867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.080467 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.047535 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.053823 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.053887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.195530
|
||
|
||
Printed all double excitations greater than 0.042049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9777 %
|
||
|
||
Double Excitation Contribution : 4.0223 %
|
||
|
||
||T1||/||T2|| : 4.8848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.960277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.053335 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.041221 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.048567 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.060630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.195936
|
||
|
||
Printed all double excitations greater than 0.040111
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5359198191 14.5831201022
|
||
2 0.6205522332 16.8860852394
|
||
3 0.8462954990 23.0288719775
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.471386610493767
|
||
@@ 2 2 -107.386754196375108
|
||
@@ 2 3 -107.161010930589669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0772 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1628 % / 0.7599 %
|
||
|
||
||T1||/||T2|| : 10.3619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.910400 |
|
||
| 6 5 | 2 1 | 67 | | -0.351161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.019881 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.024829 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.020829 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.021454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.199075
|
||
|
||
|
||
Printed all double excitations greater than 0.019212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2980 % / 1.0568 %
|
||
|
||
||T1||/||T2|| : 8.5329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.966925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.028652 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.026547 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.027580 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.027405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.198641
|
||
|
||
|
||
Printed all double excitations greater than 0.023279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3146 % / 0.9443 %
|
||
|
||
||T1||/||T2|| : 8.8564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.931838 |
|
||
| 6 5 | 2 1 | 67 | | 0.244591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.024101 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | 0.024091 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.198737
|
||
|
||
|
||
Printed all double excitations greater than 0.022440
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6121524343 16.6575150848
|
||
2 0.6310895383 17.1728198984
|
||
3 0.8577197488 23.3397416286
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.395153995253253
|
||
@@ 3 2 -107.376216891224516
|
||
@@ 3 3 -107.149586680772359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4737 %
|
||
|
||
Double Excitation Contribution : 4.5263 %
|
||
|
||
||T1||/||T2|| : 4.5927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.266774 |
|
||
| 7 5 | 1 1 | 66 | | 0.919735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.058966 |
|
||
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.043472 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.056152 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.055755 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.046764 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.050459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.195421
|
||
|
||
Printed all double excitations greater than 0.042550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5798 %
|
||
|
||
Double Excitation Contribution : 4.4202 %
|
||
|
||
||T1||/||T2|| : 4.6501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.927002 |
|
||
| 7 5 | 1 1 | 66 | | -0.266867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.080467 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.047535 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.053887 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.053823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.195530
|
||
|
||
Printed all double excitations greater than 0.042049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9777 %
|
||
|
||
Double Excitation Contribution : 4.0223 %
|
||
|
||
||T1||/||T2|| : 4.8848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.960277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.041221 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.053335 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.048567 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.060630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.195936
|
||
|
||
Printed all double excitations greater than 0.040111
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5359198191 14.5831201022
|
||
2 0.6205522332 16.8860852394
|
||
3 0.8462954990 23.0288719775
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.471386610493752
|
||
@@ 3 2 -107.386754196374980
|
||
@@ 3 3 -107.161010930589654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0772 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1628 % / 0.7599 %
|
||
|
||
||T1||/||T2|| : 10.3619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.910400 |
|
||
| 7 5 | 2 1 | 67 | | -0.351161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.019881 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.021454 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.020829 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.024829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.199075
|
||
|
||
|
||
Printed all double excitations greater than 0.019212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2980 % / 1.0568 %
|
||
|
||
||T1||/||T2|| : 8.5329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.966925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.028652 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.026547 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.027405 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.027580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.198641
|
||
|
||
|
||
Printed all double excitations greater than 0.023279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3146 % / 0.9443 %
|
||
|
||
||T1||/||T2|| : 8.8564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.931838 |
|
||
| 7 5 | 2 1 | 67 | | 0.244591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.024101 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | 0.024091 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.198737
|
||
|
||
|
||
Printed all double excitations greater than 0.022440
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8666112399 23.5816914108
|
||
2 0.8705632831 23.6892319759
|
||
3 1.0037409323 27.3131801563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.140695189607641
|
||
@@ 4 2 -107.136743146440537
|
||
@@ 4 3 -107.003565497245347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1399 %
|
||
|
||
Double Excitation Contribution : 3.8601 %
|
||
|
||
||T1||/||T2|| : 4.9906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.688426 |
|
||
| 3 2 | 1 1 | 17 | | 0.688426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.043332 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.043332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.196102
|
||
|
||
Printed all double excitations greater than 0.039294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0981 %
|
||
|
||
Double Excitation Contribution : 3.9019 %
|
||
|
||
||T1||/||T2|| : 4.9627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.689078 |
|
||
| 3 2 | 1 1 | 17 | | 0.689078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.042774 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.042774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.196059
|
||
|
||
Printed all double excitations greater than 0.039507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5861 %
|
||
|
||
Double Excitation Contribution : 5.4139 %
|
||
|
||
||T1||/||T2|| : 4.1798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.968299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.063712 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.058931 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.054377 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.054377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.194511
|
||
|
||
Printed all double excitations greater than 0.046536
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8577817749 23.3414294455
|
||
2 0.8716824705 23.7196866145
|
||
3 0.9907340410 26.9592446396
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.149524654640075
|
||
@@ 4 2 -107.135623959030724
|
||
@@ 4 3 -107.016572388552859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2927 % / 0.9058 %
|
||
|
||
||T1||/||T2|| : 9.0798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.694524 |
|
||
| 3 2 | 1 1 | 17 | | 0.694524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.022068 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.022068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198798
|
||
|
||
|
||
Printed all double excitations greater than 0.021895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3023 % / 0.9826 %
|
||
|
||
||T1||/||T2|| : 8.7654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.698492 |
|
||
| 3 2 | 1 1 | 17 | | 0.698492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.005964 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005742 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006930 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.005742 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006930 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004779 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.008083 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.005730 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.010624 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.012535 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.013545 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.005742 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.006930 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005742 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.006930 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.005479 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.005479 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.007030 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.009541 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | -0.005289 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006650 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.005457 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.004779 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.008083 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.012535 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | 0.005730 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.010624 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.013545 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.007030 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.009541 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005457 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005289 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006650 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006304 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005187 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.018233 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.009747 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009927 |
|
||
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | -0.004811 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.015150 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.007043 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.007451 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.009831 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.009922 |
|
||
| 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.004994 |
|
||
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.005063 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.014681 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.022303 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.007346 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.007281 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005063 |
|
||
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | -0.006250 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009975 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012314 |
|
||
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.005898 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013923 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.018788 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.006079 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.008508 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.009858 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.013802 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.007441 |
|
||
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.005063 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006304 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.005187 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.015150 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.007451 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.009922 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.007043 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.014681 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.022303 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.007346 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.007281 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.005063 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.018233 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.009747 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009927 |
|
||
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004811 |
|
||
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | 0.006250 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009975 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012314 |
|
||
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | -0.005898 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.013923 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.018788 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006079 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.008508 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.009858 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.013802 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.007441 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.009831 |
|
||
| 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | -0.004994 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004756 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.011606 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013359 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004756 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.011606 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.013359 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.004950 |
|
||
| 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | 0.004655 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.004950 |
|
||
| 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | 0.004655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198711
|
||
|
||
|
||
Printed all double excitations greater than 0.004534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2444 % / 1.0630 %
|
||
|
||
||T1||/||T2|| : 8.6883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.983209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.025330 |
|
||
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | 0.023911 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.027669 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.027669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198688
|
||
|
||
|
||
Printed all double excitations greater than 0.022868
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6000768568 16.3289219069
|
||
2 0.6363170003 17.3150663757
|
||
3 0.7138085440 19.4237185427
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.407229572715494
|
||
@@ 5 2 -107.370989429209246
|
||
@@ 5 3 -107.293497885569010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5111 %
|
||
|
||
Double Excitation Contribution : 4.4889 %
|
||
|
||
||T1||/||T2|| : 4.6127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.865696 |
|
||
| 5 1 | 1 2 | 29 | | -0.416014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.054349 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.063204 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.095114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.195460
|
||
|
||
Printed all double excitations greater than 0.042374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1213 %
|
||
|
||
Double Excitation Contribution : 4.8787 %
|
||
|
||
||T1||/||T2|| : 4.4156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.391181 |
|
||
| 1 5 | 2 1 | 90 | | -0.365623 |
|
||
| 5 1 | 1 2 | 29 | | 0.809400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070410 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.053838 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.048507 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.048507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.195060
|
||
|
||
Printed all double excitations greater than 0.044176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4398 %
|
||
|
||
Double Excitation Contribution : 4.5602 %
|
||
|
||
||T1||/||T2|| : 4.5748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 90 | | 0.899287 |
|
||
| 5 1 | 1 2 | 29 | | 0.321062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.052188 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.052188 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.074644 |
|
||
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.045664 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.057913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195387
|
||
|
||
Printed all double excitations greater than 0.042709
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5562105639 15.1352593557
|
||
2 0.6310695439 17.1722758227
|
||
3 0.7058447061 19.2070114907
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.451095865662538
|
||
@@ 5 2 -107.376236885636615
|
||
@@ 5 3 -107.301461723436418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1565 % / 0.6306 %
|
||
|
||
||T1||/||T2|| : 11.2273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.837903 |
|
||
| 5 1 | 1 2 | 29 | | -0.502913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.018851 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.018851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.199211
|
||
|
||
|
||
Printed all double excitations greater than 0.017743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2917 % / 1.1417 %
|
||
|
||
||T1||/||T2|| : 8.2924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.481792 |
|
||
| 1 5 | 2 1 | 90 | | -0.437114 |
|
||
| 5 1 | 1 2 | 29 | | 0.740986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.030648 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.027694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198561
|
||
|
||
|
||
Printed all double excitations greater than 0.023945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5958 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2896 % / 1.1147 %
|
||
|
||
||T1||/||T2|| : 8.3793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 90 | | 0.880294 |
|
||
| 5 1 | 1 2 | 29 | | 0.394751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.025712 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.025712 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.036110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.198591
|
||
|
||
|
||
Printed all double excitations greater than 0.023700
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5899648131 16.0537592009
|
||
2 0.6216981257 16.9172665600
|
||
3 0.8893720182 24.2010436936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.417341616407313
|
||
@@ 6 2 -107.385608303891075
|
||
@@ 6 3 -107.117934411324597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3863 %
|
||
|
||
Double Excitation Contribution : 4.6137 %
|
||
|
||
||T1||/||T2|| : 4.5469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.658061 |
|
||
| 6 1 | 1 2 | 17 | | 0.696308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.056183 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.049549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.195332
|
||
|
||
Printed all double excitations greater than 0.042959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9184 %
|
||
|
||
Double Excitation Contribution : 4.0816 %
|
||
|
||
||T1||/||T2|| : 4.8477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.720561 |
|
||
| 6 1 | 1 2 | 17 | | -0.619327 |
|
||
| 6 1 | 2 2 | 18 | | 0.218159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.047636 |
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.041319 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.041705 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.045087 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.044436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195876
|
||
|
||
Printed all double excitations greater than 0.040406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6541 %
|
||
|
||
Double Excitation Contribution : 4.3459 %
|
||
|
||
||T1||/||T2|| : 4.6915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.962442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.041714 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.068563 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.048098 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.060360 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.049422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.195606
|
||
|
||
Printed all double excitations greater than 0.041694
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5552365965 15.1087563554
|
||
2 0.6077461592 16.5376142392
|
||
3 0.8795821388 23.9346475229
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.452069833030180
|
||
@@ 6 2 -107.399560270386203
|
||
@@ 6 3 -107.127724290760611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2005 % / 0.8126 %
|
||
|
||
||T1||/||T2|| : 9.8850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.283895 |
|
||
| 6 1 | 1 2 | 17 | | 0.885569 |
|
||
| 6 1 | 2 2 | 18 | | -0.338494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.020861 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.024725 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.022853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198984
|
||
|
||
|
||
Printed all double excitations greater than 0.020130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2092 % / 1.0095 %
|
||
|
||
||T1||/||T2|| : 9.0029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.944608 |
|
||
| 6 1 | 1 2 | 17 | | -0.237453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.026159 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.026163 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.036795 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.022425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198778
|
||
|
||
|
||
Printed all double excitations greater than 0.022079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3282 % / 1.0175 %
|
||
|
||
||T1||/||T2|| : 8.5622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.875872 |
|
||
| 6 1 | 2 2 | 18 | | -0.404566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.023692 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029760 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.028534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198650
|
||
|
||
|
||
Printed all double excitations greater than 0.023201
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5899648131 16.0537592009
|
||
2 0.6216981257 16.9172665600
|
||
3 0.8893720182 24.2010436936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.417341616407242
|
||
@@ 7 2 -107.385608303890990
|
||
@@ 7 3 -107.117934411324768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3863 %
|
||
|
||
Double Excitation Contribution : 4.6137 %
|
||
|
||
||T1||/||T2|| : 4.5469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.658061 |
|
||
| 7 1 | 1 2 | 17 | | 0.696308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.056183 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.049549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.195332
|
||
|
||
Printed all double excitations greater than 0.042959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9184 %
|
||
|
||
Double Excitation Contribution : 4.0816 %
|
||
|
||
||T1||/||T2|| : 4.8477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.720561 |
|
||
| 7 1 | 1 2 | 17 | | -0.619327 |
|
||
| 7 1 | 2 2 | 18 | | 0.218159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.041705 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.047636 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.041319 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.045087 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.044436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195876
|
||
|
||
Printed all double excitations greater than 0.040406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6541 %
|
||
|
||
Double Excitation Contribution : 4.3459 %
|
||
|
||
||T1||/||T2|| : 4.6915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.962442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.060360 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.048098 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.041714 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.049422 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.068563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.195606
|
||
|
||
Printed all double excitations greater than 0.041694
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5552365965 15.1087563554
|
||
2 0.6077461592 16.5376142392
|
||
3 0.8795821388 23.9346475229
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.452069833030166
|
||
@@ 7 2 -107.399560270386075
|
||
@@ 7 3 -107.127724290760597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2005 % / 0.8126 %
|
||
|
||
||T1||/||T2|| : 9.8850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.283895 |
|
||
| 7 1 | 1 2 | 17 | | 0.885569 |
|
||
| 7 1 | 2 2 | 18 | | -0.338494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.024725 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.020861 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.022853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198984
|
||
|
||
|
||
Printed all double excitations greater than 0.020130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2092 % / 1.0095 %
|
||
|
||
||T1||/||T2|| : 9.0029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.944608 |
|
||
| 7 1 | 1 2 | 17 | | -0.237453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.026163 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.026159 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.036795 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.022425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198778
|
||
|
||
|
||
Printed all double excitations greater than 0.022079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3282 % / 1.0175 %
|
||
|
||
||T1||/||T2|| : 8.5622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.875872 |
|
||
| 7 1 | 2 2 | 18 | | -0.404566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029760 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.028534 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.023692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198650
|
||
|
||
|
||
Printed all double excitations greater than 0.023201
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8240904330 22.4246413973
|
||
2 0.8256214968 22.4663037603
|
||
3 0.9844569797 26.7884371137
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.183215996510725
|
||
@@ 8 2 -107.181684932793431
|
||
@@ 8 3 -107.022849449818963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0845 %
|
||
|
||
Double Excitation Contribution : 2.9155 %
|
||
|
||
||T1||/||T2|| : 5.7706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.647055 |
|
||
| 6 3 | 2 1 | 34 | | 0.253498 |
|
||
| 7 2 | 1 1 | 17 | | 0.647055 |
|
||
| 7 2 | 2 1 | 18 | | -0.253498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.007474 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.008396 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.010485 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007540 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.008734 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.008836 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007540 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.008333 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007540 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.008333 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.008734 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.007474 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.008396 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.010485 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.008836 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007540 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.013775 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.013870 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007601 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.013722 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009323 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.014760 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.013775 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.013870 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007601 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.015638 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.008407 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.016781 |
|
||
| 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | -0.007461 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.013722 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009323 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.007534 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.013001 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010176 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.013001 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.010176 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.008378 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007116 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008378 |
|
||
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007116 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.007912 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007683 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007601 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.013722 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.013722 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009323 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.014760 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013775 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.013870 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.015638 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.013775 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.013870 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.008407 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.016781 |
|
||
| 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | 0.007461 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007601 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009323 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.013001 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.010176 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007116 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.013001 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010176 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.008378 |
|
||
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007116 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.008378 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.007534 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.007912 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007683 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.007474 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008135 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.008396 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.014297 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007540 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010132 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.021667 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.013450 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.013536 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.026837 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.015513 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.010485 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014560 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.017190 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007540 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007088 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.024744 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.009626 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.021138 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008333 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.010941 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007354 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.012953 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.027645 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.018272 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.007474 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008135 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.008396 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.013536 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007540 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007088 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.027645 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.018272 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.014297 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.026837 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.015513 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.010485 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.014560 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.017190 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007540 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010132 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.024744 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.009626 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.021138 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008333 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.010941 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | -0.007354 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.012953 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.021667 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.013450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.197063
|
||
|
||
Printed all double excitations greater than 0.006830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2168 %
|
||
|
||
Double Excitation Contribution : 3.7832 %
|
||
|
||
||T1||/||T2|| : 5.0431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.650297 |
|
||
| 6 3 | 2 1 | 34 | | -0.237132 |
|
||
| 7 2 | 1 1 | 17 | | 0.650297 |
|
||
| 7 2 | 2 1 | 18 | | -0.237132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.044862 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.044862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.196180
|
||
|
||
Printed all double excitations greater than 0.038901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5030 %
|
||
|
||
Double Excitation Contribution : 4.4970 %
|
||
|
||
||T1||/||T2|| : 4.6084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.973955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.052414 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.052414 |
|
||
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.049322 |
|
||
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.054508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.195451
|
||
|
||
Printed all double excitations greater than 0.042412
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7967217561 21.6799018130
|
||
2 0.8211624035 22.3449656616
|
||
3 0.9726869892 26.4681593794
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.210584673476774
|
||
@@ 8 2 -107.186144026009146
|
||
@@ 8 3 -107.034619440344031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1806 % / 0.6174 %
|
||
|
||
||T1||/||T2|| : 11.1498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.633053 |
|
||
| 6 3 | 2 1 | 34 | | -0.288362 |
|
||
| 7 2 | 1 1 | 17 | | 0.633053 |
|
||
| 7 2 | 2 1 | 18 | | -0.288362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007579 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007120 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006631 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006869 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003875 |
|
||
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | 0.003722 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005369 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004597 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005925 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.007825 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004376 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008238 |
|
||
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | -0.003612 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005993 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.003941 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.007903 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003643 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.007697 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004013 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | (-) 9112 | 0.003605 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004288 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.005922 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004587 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.003992 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003658 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005993 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.003941 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005369 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004597 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005925 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007825 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006631 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006869 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004376 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.008238 |
|
||
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | -0.003612 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003875 |
|
||
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | 0.003722 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.005922 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004587 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.007697 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004013 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | (-) 16483 | -0.003605 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004288 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.003992 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.007903 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003643 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003658 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003810 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004633 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.003972 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004132 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007108 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004527 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010416 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006525 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006496 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.009933 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.012565 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004854 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007430 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005195 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.004787 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.007008 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006750 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008109 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003790 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011669 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004540 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.010052 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004242 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.005279 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006250 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013010 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.008005 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003810 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004633 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.003972 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004132 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007120 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006496 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003790 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013010 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.008005 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007108 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.009933 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.012565 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004854 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007430 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005195 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.004787 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.007008 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006750 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008109 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004527 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011669 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004540 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.010052 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004242 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005279 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.006250 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007579 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.010416 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199200
|
||
|
||
|
||
Printed all double excitations greater than 0.003573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2194 % / 0.9580 %
|
||
|
||
||T1||/||T2|| : 9.1614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.651512 |
|
||
| 6 3 | 2 1 | 34 | | -0.258853 |
|
||
| 7 2 | 1 1 | 17 | | -0.651512 |
|
||
| 7 2 | 2 1 | 18 | | 0.258853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.023230 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.023230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198819
|
||
|
||
|
||
Printed all double excitations greater than 0.021702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1664 % / 1.1590 %
|
||
|
||
||T1||/||T2|| : 8.6282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.980875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.026780 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.026780 |
|
||
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.028660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198670
|
||
|
||
|
||
Printed all double excitations greater than 0.023026
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.0073064295535943
|
||
Iter. 1: Coupled cluster CC3 energy : -108.0172842515974168
|
||
Iter. 2: Coupled cluster CC3 energy : -108.0173923114317773
|
||
Iter. 3: Coupled cluster CC3 energy : -108.0175460245732069
|
||
Iter. 4: Coupled cluster CC3 energy : -108.0175527644087907
|
||
Iter. 5: Coupled cluster CC3 energy : -108.0175494556277158
|
||
Iter. 6: Coupled cluster CC3 energy : -108.0175499601223237
|
||
Iter. 7: Coupled cluster CC3 energy : -108.0175499866032993
|
||
Iter. 8: Coupled cluster CC3 energy : -108.0175499853498309
|
||
|
||
CC3 energy converged to within 0.10D-07 is -108.017549985350
|
||
Final 2-norm of the CC vector function: 5.08392312D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -107.6623185511
|
||
|
||
Total RSTAR energy: -108.0073064296
|
||
|
||
Total CC3 energy: -108.0175499853
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29805
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.732054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6266142292 17.0510405414
|
||
2 0.6408027468 17.4371297450
|
||
3 0.7295217623 19.8512969627
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.390935756179715
|
||
@@ 1 2 -107.376747238586006
|
||
@@ 1 3 -107.288028223078001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8851 %
|
||
|
||
Double Excitation Contribution : 5.1149 %
|
||
|
||
||T1||/||T2|| : 4.3071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.216805 |
|
||
| 5 5 | 1 1 | 85 | | 0.935900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.076263 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.066740 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.058116 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.058116 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.048690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.194818
|
||
|
||
Printed all double excitations greater than 0.045232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4063 %
|
||
|
||
Double Excitation Contribution : 5.5937 %
|
||
|
||
||T1||/||T2|| : 4.1082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.946064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.077603 |
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.071066 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.059896 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.059896 |
|
||
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.050187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.194326
|
||
|
||
Printed all double excitations greater than 0.047302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9349 %
|
||
|
||
Double Excitation Contribution : 6.0651 %
|
||
|
||
||T1||/||T2|| : 3.9354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.922160 |
|
||
| 5 5 | 1 1 | 85 | | 0.202433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.095454 |
|
||
| 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.049344 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.060365 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.049292 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.061267 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.049292 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.061267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.193840
|
||
|
||
Printed all double excitations greater than 0.049255
|
||
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= 0.729522
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.626611 17.050961
|
||
2 0.640799 17.437034
|
||
3 0.729520 19.851246
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.288030113823396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8851 %
|
||
|
||
Double Excitation Contribution : 5.1149 %
|
||
|
||
||T1||/||T2|| : 4.3071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.216809 |
|
||
| 5 5 | 1 1 | 85 | | 0.935896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.076260 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.066740 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.058116 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.058116 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.048689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.194818
|
||
|
||
Printed all double excitations greater than 0.045232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4063 %
|
||
|
||
Double Excitation Contribution : 5.5937 %
|
||
|
||
||T1||/||T2|| : 4.1082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.946065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.077604 |
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.071065 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.059896 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.059896 |
|
||
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.050187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.194326
|
||
|
||
Printed all double excitations greater than 0.047302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9349 %
|
||
|
||
Double Excitation Contribution : 6.0651 %
|
||
|
||
||T1||/||T2|| : 3.9354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.922161 |
|
||
| 5 5 | 1 1 | 85 | | 0.202429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.095454 |
|
||
| 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.049344 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.060365 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.049292 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.061267 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.049292 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.061267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.193840
|
||
|
||
Printed all double excitations greater than 0.049255
|
||
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= 0.640799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.626600 17.050664
|
||
2 0.640818 17.437532
|
||
|
||
Converged root to diff. -0.000018 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.376732467508845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9175 %
|
||
|
||
Double Excitation Contribution : 5.0825 %
|
||
|
||
||T1||/||T2|| : 4.3215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.216686 |
|
||
| 5 5 | 1 1 | 85 | | 0.936195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.075927 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.066403 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.057951 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.057951 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.048547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.194851
|
||
|
||
Printed all double excitations greater than 0.045089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4434 %
|
||
|
||
Double Excitation Contribution : 5.5566 %
|
||
|
||
||T1||/||T2|| : 4.1227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.946509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.077103 |
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.070491 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.059790 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.059790 |
|
||
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.050012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.194364
|
||
|
||
Printed all double excitations greater than 0.047145
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.626600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.626601 17.050667
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.390949484813476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9222 %
|
||
|
||
Double Excitation Contribution : 5.0778 %
|
||
|
||
||T1||/||T2|| : 4.3236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.216704 |
|
||
| 5 5 | 1 1 | 85 | | 0.936215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.075871 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.066352 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.057925 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.057925 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.048528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.194856
|
||
|
||
Printed all double excitations greater than 0.045068
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.719590
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5600005209 15.2383893310
|
||
2 0.6271141286 17.0646434973
|
||
3 0.7175232430 19.5248006460
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.457549464484657
|
||
@@ 1 2 -107.390435856733475
|
||
@@ 1 3 -107.300026742306599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2910 % / 0.6717 %
|
||
|
||
||T1||/||T2|| : 10.1426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.698966 |
|
||
| 5 5 | 1 1 | 85 | | -0.676545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.024809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4476 % / 1.4988 %
|
||
|
||
||T1||/||T2|| : 7.0978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.659565 |
|
||
| 1 1 | 2 2 | 29 | | -0.324947 |
|
||
| 5 5 | 1 1 | 85 | | 0.653234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.047551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
|
||
Printed all double excitations greater than 0.027902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1048 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4239 % / 1.4713 %
|
||
|
||
||T1||/||T2|| : 7.1949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.919153 |
|
||
| 5 5 | 1 1 | 85 | | 0.282592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.034231 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.037813 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.030581 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.030581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.198096
|
||
|
||
|
||
Printed all double excitations greater than 0.027533
|
||
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= 0.717523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.559998 15.238312
|
||
2 0.627108 17.064488
|
||
3 0.717518 19.524654
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.300032129387816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2910 % / 0.6717 %
|
||
|
||
||T1||/||T2|| : 10.1426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.698968 |
|
||
| 5 5 | 1 1 | 85 | | -0.676543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.024809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4476 % / 1.4988 %
|
||
|
||
||T1||/||T2|| : 7.0978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.659566 |
|
||
| 1 1 | 2 2 | 29 | | -0.324941 |
|
||
| 5 5 | 1 1 | 85 | | 0.653236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.047551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
|
||
Printed all double excitations greater than 0.027902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1048 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4239 % / 1.4713 %
|
||
|
||
||T1||/||T2|| : 7.1949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.919156 |
|
||
| 5 5 | 1 1 | 85 | | 0.282585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.034231 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.037813 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.030581 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.030581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.198096
|
||
|
||
|
||
Printed all double excitations greater than 0.027533
|
||
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= 0.627108
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.559971 15.237591
|
||
2 0.627121 17.064820
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.390429372516621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0422 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2888 % / 0.6690 %
|
||
|
||
||T1||/||T2|| : 10.1691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.698882 |
|
||
| 5 5 | 1 1 | 85 | | -0.676673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.024644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199040
|
||
|
||
|
||
Printed all double excitations greater than 0.019573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0680 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4443 % / 1.4878 %
|
||
|
||
||T1||/||T2|| : 7.1245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.659894 |
|
||
| 1 1 | 2 2 | 29 | | -0.324928 |
|
||
| 5 5 | 1 1 | 85 | | 0.653022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.047222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198059
|
||
|
||
|
||
Printed all double excitations greater than 0.027800
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.559971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.559952 15.237062
|
||
|
||
Converged root to diff. 0.000019 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.457598260974564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0453 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2875 % / 0.6673 %
|
||
|
||
||T1||/||T2|| : 10.1853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.698907 |
|
||
| 5 5 | 1 1 | 85 | | -0.676682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.024557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199043
|
||
|
||
|
||
Printed all double excitations greater than 0.019542
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.857720
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6114009385 16.6370658431
|
||
2 0.6291803165 17.1208673283
|
||
3 0.8534812697 23.2244067468
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.406149046878824
|
||
@@ 2 2 -107.388369668897695
|
||
@@ 2 3 -107.164068715613595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4254 %
|
||
|
||
Double Excitation Contribution : 5.5746 %
|
||
|
||
||T1||/||T2|| : 4.1157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.290192 |
|
||
| 6 5 | 1 1 | 66 | | 0.907563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.070631 |
|
||
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049905 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.056204 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053496 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.064984 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.061693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.194346
|
||
|
||
Printed all double excitations greater than 0.047221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3306 %
|
||
|
||
Double Excitation Contribution : 5.6694 %
|
||
|
||
||T1||/||T2|| : 4.0790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.917634 |
|
||
| 6 5 | 1 1 | 66 | | -0.275314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.097818 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.057239 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.049016 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060266 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.048931 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.194248
|
||
|
||
Printed all double excitations greater than 0.047621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8272 %
|
||
|
||
Double Excitation Contribution : 5.1728 %
|
||
|
||
||T1||/||T2|| : 4.2816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.955197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.062521 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.049830 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.059094 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.072956 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.046464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.194759
|
||
|
||
Printed all double excitations greater than 0.045488
|
||
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= 0.853481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611399 16.637016
|
||
2 0.629178 17.120797
|
||
3 0.853480 23.224379
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.164069740428445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4254 %
|
||
|
||
Double Excitation Contribution : 5.5746 %
|
||
|
||
||T1||/||T2|| : 4.1157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.290212 |
|
||
| 6 5 | 1 1 | 66 | | 0.907557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.070631 |
|
||
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049904 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.056204 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053495 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.064984 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.061693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.194346
|
||
|
||
Printed all double excitations greater than 0.047221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3306 %
|
||
|
||
Double Excitation Contribution : 5.6694 %
|
||
|
||
||T1||/||T2|| : 4.0790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.917614 |
|
||
| 6 5 | 1 1 | 66 | | -0.275378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.097816 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.057237 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.049015 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060265 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.048931 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.194248
|
||
|
||
Printed all double excitations greater than 0.047621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8272 %
|
||
|
||
Double Excitation Contribution : 5.1728 %
|
||
|
||
||T1||/||T2|| : 4.2816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.955197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.062521 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.049830 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.059094 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.072956 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.046464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.194759
|
||
|
||
Printed all double excitations greater than 0.045488
|
||
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= 0.629178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611398 16.636988
|
||
2 0.629231 17.122253
|
||
|
||
Converged root to diff. -0.000053 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.388318751826276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5005 %
|
||
|
||
Double Excitation Contribution : 5.4995 %
|
||
|
||
||T1||/||T2|| : 4.1453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.290816 |
|
||
| 6 5 | 1 1 | 66 | | 0.907816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.069639 |
|
||
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049277 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.055843 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.052933 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.064332 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.061328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.194423
|
||
|
||
Printed all double excitations greater than 0.046902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4316 %
|
||
|
||
Double Excitation Contribution : 5.5684 %
|
||
|
||
||T1||/||T2|| : 4.1181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.917188 |
|
||
| 6 5 | 1 1 | 66 | | -0.278423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.096150 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.056231 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.048444 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.059835 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.048414 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.059640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.194352
|
||
|
||
Printed all double excitations greater than 0.047195
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.611398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611400 16.637033
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.406150251904094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5055 %
|
||
|
||
Double Excitation Contribution : 5.4945 %
|
||
|
||
||T1||/||T2|| : 4.1473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.290829 |
|
||
| 6 5 | 1 1 | 66 | | 0.907842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.069577 |
|
||
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049238 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.055820 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.052894 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.064293 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.061305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.194428
|
||
|
||
Printed all double excitations greater than 0.046881
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.846295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5362414539 14.5918722305
|
||
2 0.6191538886 16.8480343480
|
||
3 0.8428830236 22.9360137991
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.481308531482881
|
||
@@ 2 2 -107.398396096741806
|
||
@@ 2 3 -107.174666961752919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1967 % / 0.9162 %
|
||
|
||
||T1||/||T2|| : 9.4263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.909503 |
|
||
| 6 5 | 2 1 | 67 | | -0.352385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023572 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.021963 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.027800 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024281 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198884
|
||
|
||
|
||
Printed all double excitations greater than 0.021099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3909 % / 1.3526 %
|
||
|
||
||T1||/||T2|| : 7.5070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.965169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.035047 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.031866 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.030920 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.030597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198249
|
||
|
||
|
||
Printed all double excitations greater than 0.026409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4247 % / 1.2291 %
|
||
|
||
||T1||/||T2|| : 7.7114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.935566 |
|
||
| 6 5 | 2 1 | 67 | | 0.227748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.025966 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.029210 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | 0.030093 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.198339
|
||
|
||
|
||
Printed all double excitations greater than 0.025720
|
||
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= 0.842883
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536238 14.591765
|
||
2 0.619145 16.847802
|
||
3 0.842877 22.935839
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.174673385716446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1967 % / 0.9162 %
|
||
|
||
||T1||/||T2|| : 9.4263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.909502 |
|
||
| 6 5 | 2 1 | 67 | | -0.352384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023572 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.021963 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.027800 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024281 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198884
|
||
|
||
|
||
Printed all double excitations greater than 0.021099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3909 % / 1.3526 %
|
||
|
||
||T1||/||T2|| : 7.5070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.965167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.035047 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.031866 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.030920 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.030597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198249
|
||
|
||
|
||
Printed all double excitations greater than 0.026409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4247 % / 1.2291 %
|
||
|
||
||T1||/||T2|| : 7.7115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.935566 |
|
||
| 6 5 | 2 1 | 67 | | 0.227751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.025966 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.029210 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | 0.030093 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.198339
|
||
|
||
|
||
Printed all double excitations greater than 0.025720
|
||
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= 0.619145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536241 14.591866
|
||
2 0.619157 16.848119
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.398392978836796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1946 % / 0.9057 %
|
||
|
||
||T1||/||T2|| : 9.4808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.909596 |
|
||
| 6 5 | 2 1 | 67 | | -0.352077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023237 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.021750 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.027644 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024023 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198897
|
||
|
||
|
||
Printed all double excitations greater than 0.020979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3840 % / 1.3297 %
|
||
|
||
||T1||/||T2|| : 7.5732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.965187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.034464 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.031377 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.030725 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.030414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198279
|
||
|
||
|
||
Printed all double excitations greater than 0.026182
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.536241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536242 14.591881
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.481308216972550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1938 % / 0.9028 %
|
||
|
||
||T1||/||T2|| : 9.4966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.909651 |
|
||
| 6 5 | 2 1 | 67 | | -0.351992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023147 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.021695 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.027601 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023952 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.020944
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.857720
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6114009385 16.6370658431
|
||
2 0.6291803165 17.1208673283
|
||
3 0.8534812697 23.2244067468
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.406149046878824
|
||
@@ 3 2 -107.388369668897724
|
||
@@ 3 3 -107.164068715613595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4254 %
|
||
|
||
Double Excitation Contribution : 5.5746 %
|
||
|
||
||T1||/||T2|| : 4.1157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.290192 |
|
||
| 7 5 | 1 1 | 66 | | 0.907563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.070631 |
|
||
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049905 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.064984 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.061693 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053496 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.056204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.194346
|
||
|
||
Printed all double excitations greater than 0.047221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3306 %
|
||
|
||
Double Excitation Contribution : 5.6694 %
|
||
|
||
||T1||/||T2|| : 4.0790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.917634 |
|
||
| 7 5 | 1 1 | 66 | | -0.275314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.097818 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.057239 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.048931 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060049 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.049016 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.194248
|
||
|
||
Printed all double excitations greater than 0.047621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8272 %
|
||
|
||
Double Excitation Contribution : 5.1728 %
|
||
|
||
||T1||/||T2|| : 4.2816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.955197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.049830 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.062521 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.059094 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.072956 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.046464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.194759
|
||
|
||
Printed all double excitations greater than 0.045488
|
||
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= 0.853481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611399 16.637016
|
||
2 0.629178 17.120797
|
||
3 0.853480 23.224379
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.164069740428445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4254 %
|
||
|
||
Double Excitation Contribution : 5.5746 %
|
||
|
||
||T1||/||T2|| : 4.1157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.290212 |
|
||
| 7 5 | 1 1 | 66 | | 0.907557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.070631 |
|
||
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049904 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.064984 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.061693 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053495 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.056204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.194346
|
||
|
||
Printed all double excitations greater than 0.047221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3306 %
|
||
|
||
Double Excitation Contribution : 5.6694 %
|
||
|
||
||T1||/||T2|| : 4.0790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.917614 |
|
||
| 7 5 | 1 1 | 66 | | -0.275378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.097816 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.057237 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.048931 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060048 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.049015 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.194248
|
||
|
||
Printed all double excitations greater than 0.047621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8272 %
|
||
|
||
Double Excitation Contribution : 5.1728 %
|
||
|
||
||T1||/||T2|| : 4.2816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.955197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.049830 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.062521 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.059094 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.072956 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.046464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.194759
|
||
|
||
Printed all double excitations greater than 0.045488
|
||
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= 0.629178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611398 16.636988
|
||
2 0.629231 17.122253
|
||
|
||
Converged root to diff. -0.000053 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.388318751826304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5005 %
|
||
|
||
Double Excitation Contribution : 5.4995 %
|
||
|
||
||T1||/||T2|| : 4.1453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.290816 |
|
||
| 7 5 | 1 1 | 66 | | 0.907816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.069639 |
|
||
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049277 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.064332 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.061328 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.052933 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.055843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.194423
|
||
|
||
Printed all double excitations greater than 0.046902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4316 %
|
||
|
||
Double Excitation Contribution : 5.5684 %
|
||
|
||
||T1||/||T2|| : 4.1181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.917188 |
|
||
| 7 5 | 1 1 | 66 | | -0.278423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.096150 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.056231 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.048414 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.059640 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.048444 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.059835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.194352
|
||
|
||
Printed all double excitations greater than 0.047195
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.611398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611400 16.637033
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.406150251904094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5055 %
|
||
|
||
Double Excitation Contribution : 5.4945 %
|
||
|
||
||T1||/||T2|| : 4.1473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.290829 |
|
||
| 7 5 | 1 1 | 66 | | 0.907842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.069577 |
|
||
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049238 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.064293 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.061305 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.052894 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.055820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.194428
|
||
|
||
Printed all double excitations greater than 0.046881
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.846295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5362414539 14.5918722305
|
||
2 0.6191538886 16.8480343480
|
||
3 0.8428830236 22.9360137991
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.481308531482881
|
||
@@ 3 2 -107.398396096741820
|
||
@@ 3 3 -107.174666961752934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1967 % / 0.9162 %
|
||
|
||
||T1||/||T2|| : 9.4263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.909503 |
|
||
| 7 5 | 2 1 | 67 | | -0.352385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023572 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023707 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024281 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.021963 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.027800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198884
|
||
|
||
|
||
Printed all double excitations greater than 0.021099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3909 % / 1.3526 %
|
||
|
||
||T1||/||T2|| : 7.5070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.965169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.035047 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.031866 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.030597 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.030920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198249
|
||
|
||
|
||
Printed all double excitations greater than 0.026409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4247 % / 1.2291 %
|
||
|
||
||T1||/||T2|| : 7.7114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.935566 |
|
||
| 7 5 | 2 1 | 67 | | 0.227748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.025966 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.029210 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | 0.030093 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.198339
|
||
|
||
|
||
Printed all double excitations greater than 0.025720
|
||
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= 0.842883
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536238 14.591765
|
||
2 0.619145 16.847802
|
||
3 0.842877 22.935839
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.174673385716446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1967 % / 0.9162 %
|
||
|
||
||T1||/||T2|| : 9.4263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.909502 |
|
||
| 7 5 | 2 1 | 67 | | -0.352384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023572 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023707 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024281 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.021963 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.027800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198884
|
||
|
||
|
||
Printed all double excitations greater than 0.021099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3909 % / 1.3526 %
|
||
|
||
||T1||/||T2|| : 7.5070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.965167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.035047 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.031866 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.030597 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.030920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198249
|
||
|
||
|
||
Printed all double excitations greater than 0.026409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4247 % / 1.2291 %
|
||
|
||
||T1||/||T2|| : 7.7115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.935566 |
|
||
| 7 5 | 2 1 | 67 | | 0.227751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.025966 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.029210 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | 0.030093 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.198339
|
||
|
||
|
||
Printed all double excitations greater than 0.025720
|
||
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= 0.619145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536241 14.591866
|
||
2 0.619157 16.848119
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.398392978836824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1946 % / 0.9057 %
|
||
|
||
||T1||/||T2|| : 9.4808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.909596 |
|
||
| 7 5 | 2 1 | 67 | | -0.352077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023237 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023583 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024023 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.021750 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.027644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198897
|
||
|
||
|
||
Printed all double excitations greater than 0.020979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3840 % / 1.3297 %
|
||
|
||
||T1||/||T2|| : 7.5732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.965187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.034464 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.031377 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.030414 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.030725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198279
|
||
|
||
|
||
Printed all double excitations greater than 0.026182
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.536241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536242 14.591881
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.481308216972550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1938 % / 0.9028 %
|
||
|
||
||T1||/||T2|| : 9.4966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.909651 |
|
||
| 7 5 | 2 1 | 67 | | -0.351992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023147 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023546 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023952 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.021695 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.027601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.020944
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.003741
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8627542967 23.4767386465
|
||
2 0.8666622857 23.5830804357
|
||
3 1.0003073296 27.2197470751
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.154795688643617
|
||
@@ 4 2 -107.150887699678321
|
||
@@ 4 3 -107.017242655699889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9976 %
|
||
|
||
Double Excitation Contribution : 5.0024 %
|
||
|
||
||T1||/||T2|| : 4.3578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.684408 |
|
||
| 3 2 | 1 1 | 17 | | 0.684408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.053477 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.045059 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.053477 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.045059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.194933
|
||
|
||
Printed all double excitations greater than 0.044732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8999 %
|
||
|
||
Double Excitation Contribution : 5.1001 %
|
||
|
||
||T1||/||T2|| : 4.3136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.684760 |
|
||
| 3 2 | 1 1 | 17 | | 0.684760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.052827 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.052827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194833
|
||
|
||
Printed all double excitations greater than 0.045167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8634 %
|
||
|
||
Double Excitation Contribution : 8.1366 %
|
||
|
||
||T1||/||T2|| : 3.3601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.954639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.059360 |
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.074622 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.102545 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.063302 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.063302 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.059946 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.059946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.191691
|
||
|
||
Printed all double excitations greater than 0.057050
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.000307
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.862753 23.476701
|
||
2 0.866665 23.583157
|
||
3 1.000308 27.219775
|
||
|
||
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 -107.017241619872578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9976 %
|
||
|
||
Double Excitation Contribution : 5.0024 %
|
||
|
||
||T1||/||T2|| : 4.3578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.684408 |
|
||
| 3 2 | 1 1 | 17 | | 0.684408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.053477 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.045059 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.053477 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.045059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.194933
|
||
|
||
Printed all double excitations greater than 0.044732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9013 %
|
||
|
||
Double Excitation Contribution : 5.0987 %
|
||
|
||
||T1||/||T2|| : 4.3143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.684765 |
|
||
| 3 2 | 1 1 | 17 | | 0.684765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.052816 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.052816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.194835
|
||
|
||
Printed all double excitations greater than 0.045161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8634 %
|
||
|
||
Double Excitation Contribution : 8.1366 %
|
||
|
||
||T1||/||T2|| : 3.3601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.954639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.059360 |
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.074622 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.102545 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.063302 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.063302 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.059946 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.059946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.191691
|
||
|
||
Printed all double excitations greater than 0.057050
|
||
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= 0.866665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.862832 23.478854
|
||
2 0.866742 23.585240
|
||
|
||
Converged root to diff. -0.000077 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.150808343642581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0570 %
|
||
|
||
Double Excitation Contribution : 4.9430 %
|
||
|
||
||T1||/||T2|| : 4.3853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.684623 |
|
||
| 3 2 | 1 1 | 17 | | 0.684623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.052888 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.044558 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.052888 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.044558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.194994
|
||
|
||
Printed all double excitations greater than 0.044466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9618 %
|
||
|
||
Double Excitation Contribution : 5.0382 %
|
||
|
||
||T1||/||T2|| : 4.3415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.684984 |
|
||
| 3 2 | 1 1 | 17 | | 0.684984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.052246 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.052246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.194897
|
||
|
||
Printed all double excitations greater than 0.044892
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.862832
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.862831 23.478820
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.154719200202990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0570 %
|
||
|
||
Double Excitation Contribution : 4.9430 %
|
||
|
||
||T1||/||T2|| : 4.3853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.684623 |
|
||
| 3 2 | 1 1 | 17 | | 0.684623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.052888 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.044558 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.052888 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.044558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.194994
|
||
|
||
Printed all double excitations greater than 0.044466
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.990734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8544470134 23.2506859677
|
||
2 0.8678968889 23.6166756977
|
||
3 0.9893394432 26.9212957020
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.163102971986120
|
||
@@ 4 2 -107.149653096477721
|
||
@@ 4 3 -107.028210542185988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3994 % / 1.1918 %
|
||
|
||
||T1||/||T2|| : 7.8643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.693453 |
|
||
| 3 2 | 1 1 | 17 | | 0.693453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.027248 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.027248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198402
|
||
|
||
|
||
Printed all double excitations greater than 0.025228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4145 % / 1.2962 %
|
||
|
||
||T1||/||T2|| : 7.5799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.696972 |
|
||
| 3 2 | 1 1 | 17 | | 0.696972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.027637 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.027637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198282
|
||
|
||
|
||
Printed all double excitations greater than 0.026159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3238 % / 1.3398 %
|
||
|
||
||T1||/||T2|| : 7.6883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.981917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.030470 |
|
||
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | 0.026774 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.030559 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.030559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198329
|
||
|
||
|
||
Printed all double excitations greater than 0.025796
|
||
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= 0.989339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.854444 23.250605
|
||
2 0.867894 23.616593
|
||
3 0.989337 26.921232
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.028212887810085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3994 % / 1.1918 %
|
||
|
||
||T1||/||T2|| : 7.8643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.693453 |
|
||
| 3 2 | 1 1 | 17 | | 0.693453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.027248 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.027248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198402
|
||
|
||
|
||
Printed all double excitations greater than 0.025228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4145 % / 1.2962 %
|
||
|
||
||T1||/||T2|| : 7.5799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.696972 |
|
||
| 3 2 | 1 1 | 17 | | 0.696972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.027637 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.027637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198282
|
||
|
||
|
||
Printed all double excitations greater than 0.026159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3238 % / 1.3398 %
|
||
|
||
||T1||/||T2|| : 7.6883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.981917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.030470 |
|
||
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | 0.026774 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.030559 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.030559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198329
|
||
|
||
|
||
Printed all double excitations greater than 0.025796
|
||
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= 0.867894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.854494 23.251968
|
||
2 0.867965 23.618523
|
||
|
||
Converged root to diff. -0.000071 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.149585206734400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4275 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3941 % / 1.1785 %
|
||
|
||
||T1||/||T2|| : 7.9115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.693516 |
|
||
| 3 2 | 1 1 | 17 | | 0.693516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.026981 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.026981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198421
|
||
|
||
|
||
Printed all double excitations greater than 0.025080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3097 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4089 % / 1.2814 %
|
||
|
||
||T1||/||T2|| : 7.6265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.697047 |
|
||
| 3 2 | 1 1 | 17 | | 0.697047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.027363 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.027363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198303
|
||
|
||
|
||
Printed all double excitations greater than 0.026002
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.854494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.854501 23.252143
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.163049410255184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3936 % / 1.1772 %
|
||
|
||
||T1||/||T2|| : 7.9160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.693522 |
|
||
| 3 2 | 1 1 | 17 | | 0.693522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.026959 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.026959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025066
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.713809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5987369141 16.2924602101
|
||
2 0.6340629780 17.2537313078
|
||
3 0.7126967528 19.3934651652
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.418813071256892
|
||
@@ 5 2 -107.383487007343334
|
||
@@ 5 3 -107.304853232567467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5547 %
|
||
|
||
Double Excitation Contribution : 5.4453 %
|
||
|
||
||T1||/||T2|| : 4.1670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.858151 |
|
||
| 5 1 | 1 2 | 29 | | -0.420438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.061227 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.069253 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.108880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.194478
|
||
|
||
Printed all double excitations greater than 0.046671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7507 %
|
||
|
||
Double Excitation Contribution : 6.2493 %
|
||
|
||
||T1||/||T2|| : 3.8732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.401202 |
|
||
| 1 5 | 2 1 | 90 | | -0.352099 |
|
||
| 5 1 | 1 2 | 29 | | 0.801985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.081819 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064569 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.054651 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.054651 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.050569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.193650
|
||
|
||
Printed all double excitations greater than 0.049997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2707 %
|
||
|
||
Double Excitation Contribution : 5.7293 %
|
||
|
||
||T1||/||T2|| : 4.0564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 90 | | 0.899183 |
|
||
| 5 1 | 1 2 | 29 | | 0.305435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.058655 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.058655 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.086591 |
|
||
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.052281 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.069032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.194186
|
||
|
||
Printed all double excitations greater than 0.047872
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.712697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598737 16.292456
|
||
2 0.634062 17.253713
|
||
3 0.712696 19.393447
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -107.304853906201728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5547 %
|
||
|
||
Double Excitation Contribution : 5.4453 %
|
||
|
||
||T1||/||T2|| : 4.1670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.858151 |
|
||
| 5 1 | 1 2 | 29 | | -0.420439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.061227 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.069253 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.108880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.194478
|
||
|
||
Printed all double excitations greater than 0.046671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7507 %
|
||
|
||
Double Excitation Contribution : 6.2493 %
|
||
|
||
||T1||/||T2|| : 3.8732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.401201 |
|
||
| 1 5 | 2 1 | 90 | | -0.352099 |
|
||
| 5 1 | 1 2 | 29 | | 0.801986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.081819 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064569 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.054651 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.054651 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.050569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.193650
|
||
|
||
Printed all double excitations greater than 0.049997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2707 %
|
||
|
||
Double Excitation Contribution : 5.7293 %
|
||
|
||
||T1||/||T2|| : 4.0564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 90 | | 0.899183 |
|
||
| 5 1 | 1 2 | 29 | | 0.305435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.058655 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.058655 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.086592 |
|
||
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.052281 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.069033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.194186
|
||
|
||
Printed all double excitations greater than 0.047872
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.634062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598756 16.292969
|
||
2 0.634085 17.254325
|
||
|
||
Converged root to diff. -0.000023 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.383465184168273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5815 %
|
||
|
||
Double Excitation Contribution : 5.4185 %
|
||
|
||
||T1||/||T2|| : 4.1779
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.858254 |
|
||
| 5 1 | 1 2 | 29 | | -0.420573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.061041 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.069073 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.108445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.194506
|
||
|
||
Printed all double excitations greater than 0.046555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7894 %
|
||
|
||
Double Excitation Contribution : 6.2106 %
|
||
|
||
||T1||/||T2|| : 3.8861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.401268 |
|
||
| 1 5 | 2 1 | 90 | | -0.352182 |
|
||
| 5 1 | 1 2 | 29 | | 0.802156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.081437 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064203 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.054525 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.054525 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.050200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.193690
|
||
|
||
Printed all double excitations greater than 0.049842
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.598756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598764 16.293196
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -107.418786038947019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5933 %
|
||
|
||
Double Excitation Contribution : 5.4067 %
|
||
|
||
||T1||/||T2|| : 4.1828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.858317 |
|
||
| 5 1 | 1 2 | 29 | | -0.420596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.060952 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.068995 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.108258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.194518
|
||
|
||
Printed all double excitations greater than 0.046505
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.705845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5561154519 15.1326712260
|
||
2 0.6297000317 17.1350094986
|
||
3 0.7048663348 19.1803886528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.461434533477657
|
||
@@ 5 2 -107.387849953686512
|
||
@@ 5 3 -107.312683650554703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1923 % / 0.7602 %
|
||
|
||
||T1||/||T2|| : 10.1970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.835301 |
|
||
| 5 1 | 1 2 | 29 | | -0.505554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020714 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.019520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3860 % / 1.4704 %
|
||
|
||
||T1||/||T2|| : 7.2711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.483672 |
|
||
| 1 5 | 2 1 | 90 | | -0.424636 |
|
||
| 5 1 | 1 2 | 29 | | 0.744201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.037564 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.032532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198135
|
||
|
||
|
||
Printed all double excitations greater than 0.027250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3693 % / 1.4148 %
|
||
|
||
||T1||/||T2|| : 7.4196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 90 | | 0.887824 |
|
||
| 5 1 | 1 2 | 29 | | 0.375349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.028982 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.028982 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.043185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.198208
|
||
|
||
|
||
Printed all double excitations greater than 0.026714
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.704866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556114 15.132638
|
||
2 0.629697 17.134939
|
||
3 0.704864 19.180325
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -107.312686001584382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1923 % / 0.7602 %
|
||
|
||
||T1||/||T2|| : 10.1970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.835301 |
|
||
| 5 1 | 1 2 | 29 | | -0.505555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020714 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.019520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3860 % / 1.4704 %
|
||
|
||
||T1||/||T2|| : 7.2710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.483674 |
|
||
| 1 5 | 2 1 | 90 | | -0.424629 |
|
||
| 5 1 | 1 2 | 29 | | 0.744204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.037564 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.032532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198135
|
||
|
||
|
||
Printed all double excitations greater than 0.027250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3693 % / 1.4148 %
|
||
|
||
||T1||/||T2|| : 7.4196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 90 | | 0.887828 |
|
||
| 5 1 | 1 2 | 29 | | 0.375342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.028982 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.028982 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.043185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.198208
|
||
|
||
|
||
Printed all double excitations greater than 0.026714
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.629697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556097 15.132163
|
||
2 0.629697 17.134923
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.387853132510429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1915 % / 0.7576 %
|
||
|
||
||T1||/||T2|| : 10.2159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.835254 |
|
||
| 5 1 | 1 2 | 29 | | -0.505681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020681 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.199049
|
||
|
||
|
||
Printed all double excitations greater than 0.019484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1544 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3836 % / 1.4619 %
|
||
|
||
||T1||/||T2|| : 7.2928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.483844 |
|
||
| 1 5 | 2 1 | 90 | | -0.424602 |
|
||
| 5 1 | 1 2 | 29 | | 0.744185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.037352 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.032383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198146
|
||
|
||
|
||
Printed all double excitations greater than 0.027170
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.556097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556087 15.131897
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -107.461462996426690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1906 % / 0.7546 %
|
||
|
||
||T1||/||T2|| : 10.2367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.835270 |
|
||
| 5 1 | 1 2 | 29 | | -0.505706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020647 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.199052
|
||
|
||
|
||
Printed all double excitations greater than 0.019445
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.889372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5890257372 16.0282056440
|
||
2 0.6207987936 16.8927944888
|
||
3 0.8847234767 24.0745504441
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.428524248168884
|
||
@@ 6 2 -107.396751191782940
|
||
@@ 6 3 -107.132826508648279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3203 %
|
||
|
||
Double Excitation Contribution : 5.6797 %
|
||
|
||
||T1||/||T2|| : 4.0751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.637926 |
|
||
| 6 1 | 1 2 | 17 | | 0.706588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.064229 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.047866 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.056854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.194237
|
||
|
||
Printed all double excitations greater than 0.047664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8348 %
|
||
|
||
Double Excitation Contribution : 5.1652 %
|
||
|
||
||T1||/||T2|| : 4.2849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.727209 |
|
||
| 6 1 | 1 2 | 17 | | -0.604521 |
|
||
| 6 1 | 2 2 | 18 | | 0.212878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.054758 |
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.047097 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.047716 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.049645 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.047512 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.055011 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.047776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194766
|
||
|
||
Printed all double excitations greater than 0.045454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2921 %
|
||
|
||
Double Excitation Contribution : 5.7079 %
|
||
|
||
||T1||/||T2|| : 4.0644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.955438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.048164 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.051389 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.082647 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.053625 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.074523 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.058985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.194208
|
||
|
||
Printed all double excitations greater than 0.047782
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.884723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.589023 16.028143
|
||
2 0.620796 16.892727
|
||
3 0.884722 24.074500
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.132828356776599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3203 %
|
||
|
||
Double Excitation Contribution : 5.6797 %
|
||
|
||
||T1||/||T2|| : 4.0751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.637931 |
|
||
| 6 1 | 1 2 | 17 | | 0.706583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.064229 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.047865 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.056854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.194237
|
||
|
||
Printed all double excitations greater than 0.047664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8348 %
|
||
|
||
Double Excitation Contribution : 5.1652 %
|
||
|
||
||T1||/||T2|| : 4.2849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.727210 |
|
||
| 6 1 | 1 2 | 17 | | -0.604520 |
|
||
| 6 1 | 2 2 | 18 | | 0.212878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.054757 |
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.047097 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.047716 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.049645 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.047512 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.055011 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.047776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194766
|
||
|
||
Printed all double excitations greater than 0.045454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2921 %
|
||
|
||
Double Excitation Contribution : 5.7079 %
|
||
|
||
||T1||/||T2|| : 4.0644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.955438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.048164 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.051389 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.082647 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.053625 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.074523 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.058985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.194208
|
||
|
||
Printed all double excitations greater than 0.047782
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.620796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.589029 16.028288
|
||
2 0.620823 16.893444
|
||
|
||
Converged root to diff. -0.000026 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.396727317391566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4127 %
|
||
|
||
Double Excitation Contribution : 5.5873 %
|
||
|
||
||T1||/||T2|| : 4.1107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.638956 |
|
||
| 6 1 | 1 2 | 17 | | 0.706357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.063522 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.056030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.194332
|
||
|
||
Printed all double excitations greater than 0.047275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9310 %
|
||
|
||
Double Excitation Contribution : 5.0690 %
|
||
|
||
||T1||/||T2|| : 4.3276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.727177 |
|
||
| 6 1 | 1 2 | 17 | | -0.605306 |
|
||
| 6 1 | 2 2 | 18 | | 0.213009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.054169 |
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.046716 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.047315 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.049339 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.046622 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.053946 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.047001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.194865
|
||
|
||
Printed all double excitations greater than 0.045029
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.589029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.589032 16.028387
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -107.428517586990637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4216 %
|
||
|
||
Double Excitation Contribution : 5.5784 %
|
||
|
||
||T1||/||T2|| : 4.1142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.638988 |
|
||
| 6 1 | 1 2 | 17 | | 0.706393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.063456 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.055950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.194342
|
||
|
||
Printed all double excitations greater than 0.047237
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.879582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5544292340 15.0867869049
|
||
2 0.6076060008 16.5338003355
|
||
3 0.8758007367 23.8317503366
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.463120751302583
|
||
@@ 6 2 -107.409943984568727
|
||
@@ 6 3 -107.141749248689337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2495 % / 0.9963 %
|
||
|
||
||T1||/||T2|| : 8.9034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.271419 |
|
||
| 6 1 | 1 2 | 17 | | 0.887409 |
|
||
| 6 1 | 2 2 | 18 | | -0.340489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.023155 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.027795 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.027840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198750
|
||
|
||
|
||
Printed all double excitations greater than 0.022323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4656 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2632 % / 1.2712 %
|
||
|
||
||T1||/||T2|| : 8.0107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.946347 |
|
||
| 6 1 | 1 2 | 17 | | -0.226994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.029376 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.029521 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.043962 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.026363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198460
|
||
|
||
|
||
Printed all double excitations greater than 0.024774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4484 % / 1.3512 %
|
||
|
||
||T1||/||T2|| : 7.3870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.882880 |
|
||
| 6 1 | 2 2 | 18 | | -0.387277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.029644 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.037988 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | -0.029293 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.035451 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.027451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.198192
|
||
|
||
|
||
Printed all double excitations greater than 0.026830
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.875801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554423 15.086628
|
||
2 0.607598 16.533588
|
||
3 0.875792 23.831518
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.141757777294501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2495 % / 0.9963 %
|
||
|
||
||T1||/||T2|| : 8.9034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.271420 |
|
||
| 6 1 | 1 2 | 17 | | 0.887409 |
|
||
| 6 1 | 2 2 | 18 | | -0.340487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.023155 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.027795 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.027840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198750
|
||
|
||
|
||
Printed all double excitations greater than 0.022323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4656 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2632 % / 1.2712 %
|
||
|
||
||T1||/||T2|| : 8.0107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.946342 |
|
||
| 6 1 | 1 2 | 17 | | -0.227009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.029376 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.029520 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.043962 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.026363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198460
|
||
|
||
|
||
Printed all double excitations greater than 0.024774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4484 % / 1.3512 %
|
||
|
||
||T1||/||T2|| : 7.3870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.882881 |
|
||
| 6 1 | 2 2 | 18 | | -0.387281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.029644 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.037987 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | -0.029293 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.035451 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.027451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.198192
|
||
|
||
|
||
Printed all double excitations greater than 0.026830
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.607598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554423 15.086629
|
||
2 0.607586 16.533258
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.409963898015818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7732 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2456 % / 0.9812 %
|
||
|
||
||T1||/||T2|| : 8.9728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.272276 |
|
||
| 6 1 | 1 2 | 17 | | 0.887391 |
|
||
| 6 1 | 2 2 | 18 | | -0.340135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.023010 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.027610 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.027334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2586 % / 1.2472 %
|
||
|
||
||T1||/||T2|| : 8.0876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.946025 |
|
||
| 6 1 | 1 2 | 17 | | -0.228617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.029148 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.029281 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.043203 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.025919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198488
|
||
|
||
|
||
Printed all double excitations greater than 0.024542
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.554423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554424 15.086637
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -107.463126244242389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2450 % / 0.9790 %
|
||
|
||
||T1||/||T2|| : 8.9834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.272273 |
|
||
| 6 1 | 1 2 | 17 | | 0.887427 |
|
||
| 6 1 | 2 2 | 18 | | -0.340093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.022987 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.027584 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.027265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022127
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.889372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5890257372 16.0282056440
|
||
2 0.6207987936 16.8927944888
|
||
3 0.8847234767 24.0745504441
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.428524248168884
|
||
@@ 7 2 -107.396751191782940
|
||
@@ 7 3 -107.132826508648023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3203 %
|
||
|
||
Double Excitation Contribution : 5.6797 %
|
||
|
||
||T1||/||T2|| : 4.0751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.637926 |
|
||
| 7 1 | 1 2 | 17 | | 0.706588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.064229 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.047866 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.056854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.194237
|
||
|
||
Printed all double excitations greater than 0.047664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8348 %
|
||
|
||
Double Excitation Contribution : 5.1652 %
|
||
|
||
||T1||/||T2|| : 4.2849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.727209 |
|
||
| 7 1 | 1 2 | 17 | | -0.604521 |
|
||
| 7 1 | 2 2 | 18 | | 0.212878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.047716 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.054758 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.047097 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.049645 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.047512 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.055011 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.047776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194766
|
||
|
||
Printed all double excitations greater than 0.045454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2921 %
|
||
|
||
Double Excitation Contribution : 5.7079 %
|
||
|
||
||T1||/||T2|| : 4.0644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.955438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.048164 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.074523 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.053625 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.051389 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.058985 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.082647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.194208
|
||
|
||
Printed all double excitations greater than 0.047782
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.884723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.589023 16.028143
|
||
2 0.620796 16.892727
|
||
3 0.884722 24.074500
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.132828356776855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3203 %
|
||
|
||
Double Excitation Contribution : 5.6797 %
|
||
|
||
||T1||/||T2|| : 4.0751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.637931 |
|
||
| 7 1 | 1 2 | 17 | | 0.706583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.064229 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.047865 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.056854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.194237
|
||
|
||
Printed all double excitations greater than 0.047664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8348 %
|
||
|
||
Double Excitation Contribution : 5.1652 %
|
||
|
||
||T1||/||T2|| : 4.2849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.727210 |
|
||
| 7 1 | 1 2 | 17 | | -0.604520 |
|
||
| 7 1 | 2 2 | 18 | | 0.212878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.047716 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.054757 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.047097 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.049645 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.047512 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.055011 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.047776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194766
|
||
|
||
Printed all double excitations greater than 0.045454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2921 %
|
||
|
||
Double Excitation Contribution : 5.7079 %
|
||
|
||
||T1||/||T2|| : 4.0644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.955438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.048164 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.074523 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.053625 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.051389 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.058985 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.082647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.194208
|
||
|
||
Printed all double excitations greater than 0.047782
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.620796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.589029 16.028288
|
||
2 0.620823 16.893444
|
||
|
||
Converged root to diff. -0.000026 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.396727317391580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4127 %
|
||
|
||
Double Excitation Contribution : 5.5873 %
|
||
|
||
||T1||/||T2|| : 4.1107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.638956 |
|
||
| 7 1 | 1 2 | 17 | | 0.706357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.063522 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.056030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.194332
|
||
|
||
Printed all double excitations greater than 0.047275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9310 %
|
||
|
||
Double Excitation Contribution : 5.0690 %
|
||
|
||
||T1||/||T2|| : 4.3276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.727177 |
|
||
| 7 1 | 1 2 | 17 | | -0.605306 |
|
||
| 7 1 | 2 2 | 18 | | 0.213009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.047315 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.054169 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.046716 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.049339 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.046622 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.053946 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.047001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.194865
|
||
|
||
Printed all double excitations greater than 0.045029
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.589029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.589032 16.028387
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -107.428517586990637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4216 %
|
||
|
||
Double Excitation Contribution : 5.5784 %
|
||
|
||
||T1||/||T2|| : 4.1142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.638988 |
|
||
| 7 1 | 1 2 | 17 | | 0.706393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.063456 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.055950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.194342
|
||
|
||
Printed all double excitations greater than 0.047237
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.879582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5544292340 15.0867869049
|
||
2 0.6076060008 16.5338003355
|
||
3 0.8758007367 23.8317503366
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.463120751302583
|
||
@@ 7 2 -107.409943984568741
|
||
@@ 7 3 -107.141749248689251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2495 % / 0.9963 %
|
||
|
||
||T1||/||T2|| : 8.9034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.271419 |
|
||
| 7 1 | 1 2 | 17 | | 0.887409 |
|
||
| 7 1 | 2 2 | 18 | | -0.340489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.027795 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.023155 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.027840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198750
|
||
|
||
|
||
Printed all double excitations greater than 0.022323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4656 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2632 % / 1.2712 %
|
||
|
||
||T1||/||T2|| : 8.0107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.946347 |
|
||
| 7 1 | 1 2 | 17 | | -0.226994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.029521 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.029376 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.043962 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.026363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198460
|
||
|
||
|
||
Printed all double excitations greater than 0.024774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4484 % / 1.3512 %
|
||
|
||
||T1||/||T2|| : 7.3870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.882880 |
|
||
| 7 1 | 2 2 | 18 | | -0.387277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.037988 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | -0.029293 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.035451 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.027451 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.029644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.198192
|
||
|
||
|
||
Printed all double excitations greater than 0.026830
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.875801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554423 15.086628
|
||
2 0.607598 16.533588
|
||
3 0.875792 23.831518
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.141757777294458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2495 % / 0.9963 %
|
||
|
||
||T1||/||T2|| : 8.9034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.271420 |
|
||
| 7 1 | 1 2 | 17 | | 0.887409 |
|
||
| 7 1 | 2 2 | 18 | | -0.340487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.027795 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.023155 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.027840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198750
|
||
|
||
|
||
Printed all double excitations greater than 0.022323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4656 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2632 % / 1.2712 %
|
||
|
||
||T1||/||T2|| : 8.0107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.946342 |
|
||
| 7 1 | 1 2 | 17 | | -0.227009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.029520 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.029376 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.043962 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.026363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198460
|
||
|
||
|
||
Printed all double excitations greater than 0.024774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4484 % / 1.3512 %
|
||
|
||
||T1||/||T2|| : 7.3870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.882881 |
|
||
| 7 1 | 2 2 | 18 | | -0.387281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.037987 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | -0.029293 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.035451 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.027451 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.029644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.198192
|
||
|
||
|
||
Printed all double excitations greater than 0.026830
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.607598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554423 15.086629
|
||
2 0.607586 16.533258
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.409963898015846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7732 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2456 % / 0.9812 %
|
||
|
||
||T1||/||T2|| : 8.9728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.272276 |
|
||
| 7 1 | 1 2 | 17 | | 0.887391 |
|
||
| 7 1 | 2 2 | 18 | | -0.340135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.027610 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.023010 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.027334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2586 % / 1.2472 %
|
||
|
||
||T1||/||T2|| : 8.0876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.946025 |
|
||
| 7 1 | 1 2 | 17 | | -0.228617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.029281 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.029148 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.043203 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.025919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198488
|
||
|
||
|
||
Printed all double excitations greater than 0.024542
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.554423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554424 15.086637
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -107.463126244242403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2450 % / 0.9790 %
|
||
|
||
||T1||/||T2|| : 8.9834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.272273 |
|
||
| 7 1 | 1 2 | 17 | | 0.887427 |
|
||
| 7 1 | 2 2 | 18 | | -0.340093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.027584 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.022987 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.027265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022127
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.984457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8215038711 22.3542574671
|
||
2 0.8222125236 22.3735408821
|
||
3 0.9837305370 26.7686696007
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.196046114226434
|
||
@@ 8 2 -107.195337461744614
|
||
@@ 8 3 -107.033819448373237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4550 %
|
||
|
||
Double Excitation Contribution : 3.5450 %
|
||
|
||
||T1||/||T2|| : 5.2162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.645576 |
|
||
| 6 3 | 2 1 | 34 | | 0.251249 |
|
||
| 7 2 | 1 1 | 17 | | 0.645576 |
|
||
| 7 2 | 2 1 | 18 | | -0.251249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.008102 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.008731 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.011688 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007760 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009481 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.009756 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007760 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.008962 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007760 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.008962 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009481 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.008102 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.008731 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.011688 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.009756 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007760 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.015030 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.014322 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007966 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015260 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.010101 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.017311 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.015030 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.014322 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007966 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.017539 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009567 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.018045 |
|
||
| 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | -0.007829 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015260 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.010101 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.008721 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.007689 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.014233 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010873 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.014233 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.010873 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.008690 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008690 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008651 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007831 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007966 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015260 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015260 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.010101 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.017311 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.015030 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.014322 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.017539 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.015030 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.014322 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009567 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.018045 |
|
||
| 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | 0.007829 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007966 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.010101 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.014233 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.010873 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.007689 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.014233 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010873 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.008690 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.008690 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.008721 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008651 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007831 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008102 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008939 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.008731 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015658 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007760 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010315 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.026806 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.014852 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.015165 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.033465 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019639 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.011688 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.016610 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.018957 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007760 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.030675 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011103 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.023624 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008962 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.011675 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007645 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.013544 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.033106 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.019991 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008102 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008939 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.008731 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.015165 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007760 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.033106 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.019991 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.015658 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.033465 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019639 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.011688 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.016610 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.018957 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007760 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010315 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.030675 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011103 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.023624 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008962 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.011675 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | -0.007645 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.013544 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.026806 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.014852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.196423
|
||
|
||
Printed all double excitations greater than 0.007531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2218 %
|
||
|
||
Double Excitation Contribution : 4.7782 %
|
||
|
||
||T1||/||T2|| : 4.4641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.647287 |
|
||
| 6 3 | 2 1 | 34 | | -0.234886 |
|
||
| 7 2 | 1 1 | 17 | | 0.647287 |
|
||
| 7 2 | 2 1 | 18 | | -0.234886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.055590 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.055590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.195163
|
||
|
||
Printed all double excitations greater than 0.043718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3189 %
|
||
|
||
Double Excitation Contribution : 5.6811 %
|
||
|
||
||T1||/||T2|| : 4.0746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.967565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.057788 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.057788 |
|
||
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.056072 |
|
||
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.063655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.194236
|
||
|
||
Printed all double excitations greater than 0.047670
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.983731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.821504 22.354252
|
||
2 0.822213 22.373545
|
||
3 0.983731 26.768670
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.033819436843032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4550 %
|
||
|
||
Double Excitation Contribution : 3.5450 %
|
||
|
||
||T1||/||T2|| : 5.2162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.645576 |
|
||
| 6 3 | 2 1 | 34 | | 0.251249 |
|
||
| 7 2 | 1 1 | 17 | | 0.645576 |
|
||
| 7 2 | 2 1 | 18 | | -0.251249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.008102 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.008731 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.011688 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007760 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009481 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.009756 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007760 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.008962 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007760 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.008962 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009481 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.008102 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.008731 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.011688 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.009756 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007760 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.015030 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.014322 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007966 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015260 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.010101 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.017311 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.015030 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.014322 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007966 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.017539 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009567 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.018045 |
|
||
| 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | -0.007829 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015260 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.010101 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.008721 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.007689 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.014233 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010873 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.014233 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.010873 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.008690 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008690 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008651 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007831 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007966 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015260 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015260 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.010101 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.017311 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.015030 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.014322 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.017539 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.015030 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.014322 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009567 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.018045 |
|
||
| 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | 0.007829 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007966 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.010101 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.014233 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.010873 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.007689 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.014233 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010873 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.008690 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.008690 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.008721 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008651 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007831 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008102 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008939 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.008731 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015658 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007760 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010315 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.026806 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.014852 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.015165 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.033465 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019639 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.011688 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.016610 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.018957 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007760 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.030675 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011103 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.023624 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008962 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.011675 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007645 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.013544 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.033106 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.019991 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008102 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008939 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.008731 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.015165 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007760 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.033106 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.019991 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.015658 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.033465 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019639 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.011688 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.016610 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.018957 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007760 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010315 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.030675 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011103 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.023624 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008962 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.011675 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | -0.007645 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.013544 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.026806 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.014852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.196423
|
||
|
||
Printed all double excitations greater than 0.007531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2218 %
|
||
|
||
Double Excitation Contribution : 4.7782 %
|
||
|
||
||T1||/||T2|| : 4.4641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.647287 |
|
||
| 6 3 | 2 1 | 34 | | -0.234886 |
|
||
| 7 2 | 1 1 | 17 | | 0.647287 |
|
||
| 7 2 | 2 1 | 18 | | -0.234886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.055590 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.055590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.195163
|
||
|
||
Printed all double excitations greater than 0.043718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3189 %
|
||
|
||
Double Excitation Contribution : 5.6811 %
|
||
|
||
||T1||/||T2|| : 4.0746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.967565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.057788 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.057788 |
|
||
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.056072 |
|
||
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.063655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.194236
|
||
|
||
Printed all double excitations greater than 0.047670
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.822213
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.821570 22.356047
|
||
2 0.822344 22.377116
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.822344
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.821570 22.356048
|
||
2 0.822344 22.377116
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -107.195206089853514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4882 %
|
||
|
||
Double Excitation Contribution : 3.5118 %
|
||
|
||
||T1||/||T2|| : 5.2417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.645720 |
|
||
| 6 3 | 2 1 | 34 | | 0.251208 |
|
||
| 7 2 | 1 1 | 17 | | 0.645720 |
|
||
| 7 2 | 2 1 | 18 | | -0.251208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.008081 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.008724 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.011633 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007755 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009458 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.009724 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007755 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.008937 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007755 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.008937 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009458 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.008081 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.008724 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.011633 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.009724 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007755 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.014987 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.014313 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007955 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015190 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.010073 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.017177 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.014987 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.014313 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007955 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.017429 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009514 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.018001 |
|
||
| 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | -0.007820 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015190 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.010073 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.008667 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.007645 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.014185 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010849 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.014185 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.010849 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.008679 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008679 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008615 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007825 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007955 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015190 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015190 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.010073 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.017177 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.014987 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.014313 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.017429 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.014987 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.014313 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009514 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.018001 |
|
||
| 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | 0.007820 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007955 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.010073 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.014185 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.010849 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.007645 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.014185 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010849 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.008679 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.008679 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.008667 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008615 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007825 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008081 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008915 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.008724 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015614 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007755 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010313 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.026523 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.014803 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.015114 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.033024 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019403 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.011633 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.016529 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.018890 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007755 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.030278 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011023 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.023516 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008937 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.011660 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007641 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.013535 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.032803 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.019928 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008081 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008915 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.008724 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.015114 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007755 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.032803 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.019928 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.015614 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.033024 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019403 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.011633 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.016529 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.018890 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007755 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010313 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.030278 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011023 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.023516 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008937 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.011660 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | -0.007641 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.013535 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.026523 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.014803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.196457
|
||
|
||
Printed all double excitations greater than 0.007496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2781 %
|
||
|
||
Double Excitation Contribution : 4.7219 %
|
||
|
||
||T1||/||T2|| : 4.4920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.647511 |
|
||
| 6 3 | 2 1 | 34 | | -0.234870 |
|
||
| 7 2 | 1 1 | 17 | | 0.647511 |
|
||
| 7 2 | 2 1 | 18 | | -0.234870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.054923 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.054923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.195221
|
||
|
||
Printed all double excitations greater than 0.043460
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.821570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.821570 22.356044
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.195980455953304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4882 %
|
||
|
||
Double Excitation Contribution : 3.5118 %
|
||
|
||
||T1||/||T2|| : 5.2417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.645720 |
|
||
| 6 3 | 2 1 | 34 | | 0.251208 |
|
||
| 7 2 | 1 1 | 17 | | 0.645720 |
|
||
| 7 2 | 2 1 | 18 | | -0.251208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.008081 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.008724 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.011633 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007755 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009458 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.009724 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007755 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.008937 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007755 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.008937 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009458 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.008081 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.008724 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.011633 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.009724 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007755 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.014987 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.014313 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007955 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015190 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.010073 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.017177 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.014987 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.014313 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007955 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.017429 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009514 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.018001 |
|
||
| 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | -0.007820 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015190 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.010073 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.008667 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.007645 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.014185 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010849 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.014185 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.010849 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.008679 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008679 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008615 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007825 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007955 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015190 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015190 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.010073 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.017177 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.014987 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.014313 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.017429 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.014987 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.014313 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009514 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.018001 |
|
||
| 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | 0.007820 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007955 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.010073 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.014185 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.010849 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.007645 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.014185 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010849 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.008679 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.008679 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.008667 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008615 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007825 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008081 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008915 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.008724 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015614 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007755 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010313 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.026523 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.014803 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.015114 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.033024 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019403 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.011633 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.016529 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.018890 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007755 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.030278 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011023 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.023516 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008937 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.011660 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007641 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.013535 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.032803 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.019928 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008081 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008915 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.008724 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.015114 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007755 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.032803 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.019928 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.015614 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.033024 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019403 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.011633 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.016529 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.018890 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007755 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010313 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.030278 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011023 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.023516 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008937 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.011660 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | -0.007641 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.013535 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.026523 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.014803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.196457
|
||
|
||
Printed all double excitations greater than 0.007496
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.972687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7953319526 21.6420833374
|
||
2 0.8176142479 22.2484154345
|
||
3 0.9715644557 26.4376136894
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.222218032722893
|
||
@@ 8 2 -107.199935737473012
|
||
@@ 8 3 -107.045985529629178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2342 % / 0.7519 %
|
||
|
||
||T1||/||T2|| : 10.0204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.633760 |
|
||
| 6 3 | 2 1 | 34 | | -0.286496 |
|
||
| 7 2 | 1 1 | 17 | | 0.633760 |
|
||
| 7 2 | 2 1 | 18 | | -0.286496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009474 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007962 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007296 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007125 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004124 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.006326 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005116 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006148 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008813 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004910 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008857 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006709 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004307 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.010040 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004045 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.008688 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004459 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004483 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006546 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004956 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004163 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004023 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006709 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004307 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.006326 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005116 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006148 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.008813 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007296 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007125 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004910 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.008857 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004124 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006546 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004956 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008688 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004459 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004483 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004163 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.010040 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004045 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004023 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004150 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005122 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.004359 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004314 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007771 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004604 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012824 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.007229 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007239 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.012784 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.015550 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.006322 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.009372 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005828 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.005524 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.007982 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007559 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008923 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.014405 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.005291 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.011211 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004634 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.005645 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006545 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015557 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.008771 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004150 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005122 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004359 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004314 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007962 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007239 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015557 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.008771 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007771 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.012784 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.015550 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.006322 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.009372 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005828 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.005524 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.007982 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007559 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008923 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004604 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.014405 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005291 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.011211 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004634 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005645 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.006545 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009474 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012824 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.007229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199011
|
||
|
||
|
||
Printed all double excitations greater than 0.003972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2861 % / 1.2271 %
|
||
|
||
||T1||/||T2|| : 8.0675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.650785 |
|
||
| 6 3 | 2 1 | 34 | | -0.257563 |
|
||
| 7 2 | 1 1 | 17 | | -0.650785 |
|
||
| 7 2 | 2 1 | 18 | | 0.257563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.029105 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.029105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198481
|
||
|
||
|
||
Printed all double excitations greater than 0.024602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2051 % / 1.6771 %
|
||
|
||
||T1||/||T2|| : 7.2201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.978764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.029669 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.029669 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.033807 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.033807 |
|
||
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.033314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198109
|
||
|
||
|
||
Printed all double excitations greater than 0.027439
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.971564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795331 21.642047
|
||
2 0.817613 22.248384
|
||
3 0.971563 26.437578
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.045986850301972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2342 % / 0.7519 %
|
||
|
||
||T1||/||T2|| : 10.0204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.633760 |
|
||
| 6 3 | 2 1 | 34 | | -0.286496 |
|
||
| 7 2 | 1 1 | 17 | | 0.633760 |
|
||
| 7 2 | 2 1 | 18 | | -0.286496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009474 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007962 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007296 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007125 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004124 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.006326 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005116 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006148 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008813 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004910 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008857 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006709 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004307 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.010040 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004045 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.008688 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004459 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004483 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006546 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004956 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004163 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004023 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006709 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004307 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.006326 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005116 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006148 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.008813 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007296 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007125 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004910 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.008857 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004124 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006546 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004956 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008688 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004459 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004483 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004163 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.010040 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004045 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004023 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004150 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005122 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.004359 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004314 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007771 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004604 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012824 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.007229 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007239 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.012784 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.015550 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.006322 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.009372 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005828 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.005524 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.007982 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007559 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008923 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.014405 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.005290 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.011211 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004634 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.005645 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006545 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015557 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.008771 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004150 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005122 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004359 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004314 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007962 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007239 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015557 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.008771 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007771 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.012784 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.015550 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.006322 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.009372 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005828 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.005524 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.007982 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007559 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008923 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004604 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.014405 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005290 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.011211 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004634 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005645 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.006545 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009474 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012824 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.007229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199011
|
||
|
||
|
||
Printed all double excitations greater than 0.003972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2861 % / 1.2271 %
|
||
|
||
||T1||/||T2|| : 8.0675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.650785 |
|
||
| 6 3 | 2 1 | 34 | | -0.257563 |
|
||
| 7 2 | 1 1 | 17 | | -0.650785 |
|
||
| 7 2 | 2 1 | 18 | | 0.257563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.029105 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.029105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198481
|
||
|
||
|
||
Printed all double excitations greater than 0.024602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2051 % / 1.6771 %
|
||
|
||
||T1||/||T2|| : 7.2201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.978764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.029669 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.029669 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.033807 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.033807 |
|
||
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.033314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198109
|
||
|
||
|
||
Printed all double excitations greater than 0.027439
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.817613
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795352 21.642618
|
||
2 0.817749 22.252086
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.817749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795352 21.642622
|
||
2 0.817749 22.252089
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -107.199800723201292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2312 % / 0.7452 %
|
||
|
||
||T1||/||T2|| : 10.0707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.633809 |
|
||
| 6 3 | 2 1 | 34 | | -0.286449 |
|
||
| 7 2 | 1 1 | 17 | | 0.633809 |
|
||
| 7 2 | 2 1 | 18 | | -0.286449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009370 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007937 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007274 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007119 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004117 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.006275 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005099 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006143 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008761 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004886 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008837 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006677 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004294 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.009893 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004028 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.008646 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004441 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004482 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006522 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004943 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004157 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004008 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006677 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004294 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.006275 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005099 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006143 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.008761 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007274 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007119 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004886 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.008837 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004117 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006522 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004943 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008646 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004441 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004482 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004157 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.009893 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004028 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004008 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004140 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005108 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.004349 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004310 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007751 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004604 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012699 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.007206 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007218 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.012594 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.015360 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.006238 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.009264 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005801 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.005497 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.007946 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007530 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008894 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.014227 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.005252 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.011163 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004619 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.005637 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006541 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015423 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.008745 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004140 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005108 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004349 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004310 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007937 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007218 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015423 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.008745 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007751 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.012594 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.015360 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.006238 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.009264 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005801 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.005497 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.007946 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007530 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008894 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004604 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.014227 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005252 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.011163 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004619 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005637 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.006541 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009370 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012699 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.007206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199021
|
||
|
||
|
||
Printed all double excitations greater than 0.003952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2824 % / 1.2126 %
|
||
|
||
||T1||/||T2|| : 8.1173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.650880 |
|
||
| 6 3 | 2 1 | 34 | | -0.257503 |
|
||
| 7 2 | 1 1 | 17 | | -0.650880 |
|
||
| 7 2 | 2 1 | 18 | | 0.257503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.028761 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.028761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198499
|
||
|
||
|
||
Printed all double excitations greater than 0.024454
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.795352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.795358 21.642786
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.222192221004278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2308 % / 0.7444 %
|
||
|
||
||T1||/||T2|| : 10.0768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.633817 |
|
||
| 6 3 | 2 1 | 34 | | -0.286438 |
|
||
| 7 2 | 1 1 | 17 | | 0.633817 |
|
||
| 7 2 | 2 1 | 18 | | -0.286438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009356 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007930 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007270 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007119 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004116 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.006271 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005095 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006142 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008757 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004884 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008834 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006674 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004294 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.009881 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004027 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.008640 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004439 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004480 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006519 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004942 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004157 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004007 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006674 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004294 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.006271 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005095 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006142 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.008757 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007270 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007119 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004884 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.008834 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004116 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006519 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004942 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008640 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004439 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004480 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004157 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.009881 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004027 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004007 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004138 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005103 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.004345 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004310 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007747 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004604 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012682 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.007201 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007213 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.012577 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.015342 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.006230 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.009254 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005798 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.005492 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.007941 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007525 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008890 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.014212 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.005247 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.011157 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004617 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.005636 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006540 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015405 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.008739 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004138 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005103 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004345 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004310 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007930 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007213 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015405 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.008739 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007747 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.012577 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.015342 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.006230 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.009254 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005798 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.005492 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.007941 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007525 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008890 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004604 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.014212 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005247 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.011157 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004617 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005636 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.006540 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009356 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012682 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.007201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199022
|
||
|
||
|
||
Printed all double excitations greater than 0.003950
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -107.6623185511
|
||
Total MP2 energy: -107.9977629326
|
||
Total CC2 energy: -107.9989361098
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6260478 | 17.03563 | 137401.617 | 96.44 |
|
||
| ^1Ag | 2 | 0.6427522 | 17.49018 | 141067.800 | 96.24 |
|
||
| ^1Ag | 3 | 0.7292834 | 19.84481 | 160059.203 | 95.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5615771 | 15.28129 | 123251.928 | 99.34 |
|
||
| ^3Ag | 2 | 0.6260553 | 17.03583 | 137403.262 | 98.55 |
|
||
| ^3Ag | 3 | 0.7169978 | 19.51050 | 157362.831 | 98.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6145983 | 16.72407 | 134888.743 | 96.53 |
|
||
| ^1B3u | 2 | 0.6304829 | 17.15631 | 138374.998 | 96.12 |
|
||
| ^1B3u | 3 | 0.8593537 | 23.38420 | 188606.345 | 96.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5376730 | 14.63083 | 118005.579 | 99.25 |
|
||
| ^3B3u | 2 | 0.6212224 | 16.90432 | 136342.558 | 98.78 |
|
||
| ^3B3u | 3 | 0.8478862 | 23.07216 | 186089.511 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6145983 | 16.72407 | 134888.743 | 96.53 |
|
||
| ^1B2u | 2 | 0.6304829 | 17.15631 | 138374.998 | 96.12 |
|
||
| ^1B2u | 3 | 0.8593537 | 23.38420 | 188606.345 | 96.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5376730 | 14.63083 | 118005.579 | 99.25 |
|
||
| ^3B2u | 2 | 0.6212224 | 16.90432 | 136342.558 | 98.78 |
|
||
| ^3B2u | 3 | 0.8478862 | 23.07216 | 186089.511 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8691058 | 23.64957 | 190746.676 | 96.73 |
|
||
| ^1B1g | 2 | 0.8736138 | 23.77224 | 191736.063 | 96.78 |
|
||
| ^1B1g | 3 | 1.0112200 | 27.51670 | 221937.133 | 96.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8607797 | 23.42301 | 188919.315 | 98.94 |
|
||
| ^3B1g | 2 | 0.8746691 | 23.80096 | 191967.667 | 98.86 |
|
||
| ^3B1g | 3 | 0.9962274 | 27.10873 | 218646.644 | 98.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6013691 | 16.36409 | 131985.258 | 96.47 |
|
||
| ^1B1u | 2 | 0.6333971 | 17.23561 | 139014.590 | 95.61 |
|
||
| ^1B1u | 3 | 0.7116150 | 19.36403 | 156181.432 | 96.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5576179 | 15.17356 | 122382.984 | 99.35 |
|
||
| ^3B1u | 2 | 0.6291254 | 17.11937 | 138077.063 | 98.61 |
|
||
| ^3B1u | 3 | 0.7033624 | 19.13947 | 154370.211 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5919751 | 16.10846 | 129923.518 | 96.33 |
|
||
| ^1B2g | 2 | 0.6216558 | 16.91612 | 136437.685 | 96.59 |
|
||
| ^1B2g | 3 | 0.8884968 | 24.17723 | 195002.503 | 96.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5568023 | 15.15136 | 122203.989 | 99.13 |
|
||
| ^3B2g | 2 | 0.6091318 | 16.57532 | 133688.981 | 98.96 |
|
||
| ^3B2g | 3 | 0.8785128 | 23.90555 | 192811.275 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5919751 | 16.10846 | 129923.518 | 96.33 |
|
||
| ^1B3g | 2 | 0.6216558 | 16.91612 | 136437.685 | 96.59 |
|
||
| ^1B3g | 3 | 0.8884968 | 24.17723 | 195002.503 | 96.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5568023 | 15.15136 | 122203.989 | 99.13 |
|
||
| ^3B3g | 2 | 0.6091318 | 16.57532 | 133688.981 | 98.96 |
|
||
| ^3B3g | 3 | 0.8785128 | 23.90555 | 192811.275 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8264993 | 22.49019 | 181395.620 | 97.51 |
|
||
| ^1Au | 2 | 0.8305932 | 22.60159 | 182294.145 | 97.24 |
|
||
| ^1Au | 3 | 0.9899889 | 26.93897 | 217277.448 | 96.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7994944 | 21.75535 | 175468.729 | 99.27 |
|
||
| ^3Au | 2 | 0.8269812 | 22.50330 | 181501.393 | 99.08 |
|
||
| ^3Au | 3 | 0.9793911 | 26.65059 | 214951.507 | 99.13 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.3728882711
|
||
2 ^1Ag -107.3561839137
|
||
3 ^1Ag -107.2696527127
|
||
1 ^3Ag -107.4373590000
|
||
2 ^3Ag -107.3728807782
|
||
3 ^3Ag -107.2819382891
|
||
1 ^1B3u -107.3843377712
|
||
2 ^1B3u -107.3684532202
|
||
3 ^1B3u -107.1395823651
|
||
1 ^3B3u -107.4612631271
|
||
2 ^3B3u -107.3777137004
|
||
3 ^3B3u -107.1510499030
|
||
1 ^1B2u -107.3843377712
|
||
2 ^1B2u -107.3684532202
|
||
3 ^1B2u -107.1395823651
|
||
1 ^3B2u -107.4612631271
|
||
2 ^3B2u -107.3777137004
|
||
3 ^3B2u -107.1510499030
|
||
1 ^1B1g -107.1298302965
|
||
2 ^1B1g -107.1253223208
|
||
3 ^1B1g -106.9877161191
|
||
1 ^3B1g -107.1381563658
|
||
2 ^3B1g -107.1242670545
|
||
3 ^3B1g -107.0027086907
|
||
1 ^1B1u -107.3975670199
|
||
2 ^1B1u -107.3655390267
|
||
3 ^1B1u -107.2873211395
|
||
1 ^3B1u -107.4413182025
|
||
2 ^3B1u -107.3698107161
|
||
3 ^3B1u -107.2955736676
|
||
1 ^1B2g -107.4069609998
|
||
2 ^1B2g -107.3772802706
|
||
3 ^1B2g -107.1104393227
|
||
1 ^3B2g -107.4421337636
|
||
2 ^3B2g -107.3898042871
|
||
3 ^3B2g -107.1204232942
|
||
1 ^1B3g -107.4069609998
|
||
2 ^1B3g -107.3772802706
|
||
3 ^1B3g -107.1104393227
|
||
1 ^3B3g -107.4421337636
|
||
2 ^3B3g -107.3898042871
|
||
3 ^3B3g -107.1204232942
|
||
1 ^1Au -107.1724368434
|
||
2 ^1Au -107.1683428613
|
||
3 ^1Au -107.0089472045
|
||
1 ^3Au -107.1994417486
|
||
2 ^3Au -107.1719549089
|
||
3 ^3Au -107.0195449717
|
||
|
||
|
||
Total SCF energy: -107.6623185511
|
||
Total RSTAR energy: -107.9989361098
|
||
Total CCSD energy: -108.0073064296
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6275578 | 17.07672 | 137733.009 | 95.87 |
|
||
| ^1Ag | 2 | 0.6436239 | 17.51390 | 141259.125 | 95.58 |
|
||
| ^1Ag | 3 | 0.7320536 | 19.92019 | 160667.199 | 95.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5602772 | 15.24592 | 122966.631 | 99.21 |
|
||
| ^3Ag | 2 | 0.6287491 | 17.10913 | 137994.467 | 98.50 |
|
||
| ^3Ag | 3 | 0.7195903 | 19.58105 | 157931.817 | 98.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6121524 | 16.65752 | 134351.929 | 95.47 |
|
||
| ^1B3u | 2 | 0.6310895 | 17.17282 | 138508.143 | 95.58 |
|
||
| ^1B3u | 3 | 0.8577197 | 23.33974 | 188247.724 | 95.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5359198 | 14.58312 | 117620.804 | 99.08 |
|
||
| ^3B3u | 2 | 0.6205522 | 16.88609 | 136195.471 | 98.65 |
|
||
| ^3B3u | 3 | 0.8462955 | 23.02887 | 185740.391 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6121524 | 16.65752 | 134351.929 | 95.47 |
|
||
| ^1B2u | 2 | 0.6310895 | 17.17282 | 138508.143 | 95.58 |
|
||
| ^1B2u | 3 | 0.8577197 | 23.33974 | 188247.724 | 95.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5359198 | 14.58312 | 117620.804 | 99.08 |
|
||
| ^3B2u | 2 | 0.6205522 | 16.88609 | 136195.471 | 98.65 |
|
||
| ^3B2u | 3 | 0.8462955 | 23.02887 | 185740.391 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8666112 | 23.58169 | 190199.181 | 96.14 |
|
||
| ^1B1g | 2 | 0.8705633 | 23.68923 | 191066.554 | 96.10 |
|
||
| ^1B1g | 3 | 1.0037409 | 27.31318 | 220295.669 | 94.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8577818 | 23.34143 | 188261.337 | 98.80 |
|
||
| ^3B1g | 2 | 0.8716825 | 23.71969 | 191312.187 | 98.72 |
|
||
| ^3B1g | 3 | 0.9907340 | 26.95924 | 217440.986 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6000769 | 16.32892 | 131701.646 | 95.51 |
|
||
| ^1B1u | 2 | 0.6363170 | 17.31507 | 139655.438 | 95.12 |
|
||
| ^1B1u | 3 | 0.7138085 | 19.42372 | 156662.866 | 95.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5562106 | 15.13526 | 122074.107 | 99.21 |
|
||
| ^3B1u | 2 | 0.6310695 | 17.17228 | 138503.754 | 98.57 |
|
||
| ^3B1u | 3 | 0.7058447 | 19.20701 | 154915.005 | 98.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5899648 | 16.05376 | 129482.309 | 95.39 |
|
||
| ^1B2g | 2 | 0.6216981 | 16.91727 | 136446.966 | 95.92 |
|
||
| ^1B2g | 3 | 0.8893720 | 24.20104 | 195194.594 | 95.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5552366 | 15.10876 | 121860.346 | 98.99 |
|
||
| ^3B2g | 2 | 0.6077462 | 16.53761 | 133384.863 | 98.78 |
|
||
| ^3B2g | 3 | 0.8795821 | 23.93465 | 193045.964 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5899648 | 16.05376 | 129482.309 | 95.39 |
|
||
| ^1B3g | 2 | 0.6216981 | 16.91727 | 136446.966 | 95.92 |
|
||
| ^1B3g | 3 | 0.8893720 | 24.20104 | 195194.594 | 95.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5552366 | 15.10876 | 121860.346 | 98.99 |
|
||
| ^3B3g | 2 | 0.6077462 | 16.53761 | 133384.863 | 98.78 |
|
||
| ^3B3g | 3 | 0.8795821 | 23.93465 | 193045.964 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8240904 | 22.42464 | 180866.942 | 97.08 |
|
||
| ^1Au | 2 | 0.8256215 | 22.46630 | 181202.972 | 96.22 |
|
||
| ^1Au | 3 | 0.9844570 | 26.78844 | 216063.331 | 95.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7967218 | 21.67990 | 174860.212 | 99.20 |
|
||
| ^3Au | 2 | 0.8211624 | 22.34497 | 180224.314 | 98.82 |
|
||
| ^3Au | 3 | 0.9726870 | 26.46816 | 213480.116 | 98.67 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.3797486593
|
||
2 ^1Ag -107.3636824922
|
||
3 ^1Ag -107.2752527979
|
||
1 ^3Ag -107.4470292281
|
||
2 ^3Ag -107.3785573677
|
||
3 ^3Ag -107.2877161154
|
||
1 ^1B3u -107.3951539953
|
||
2 ^1B3u -107.3762168912
|
||
3 ^1B3u -107.1495866808
|
||
1 ^3B3u -107.4713866105
|
||
2 ^3B3u -107.3867541964
|
||
3 ^3B3u -107.1610109306
|
||
1 ^1B2u -107.3951539953
|
||
2 ^1B2u -107.3762168912
|
||
3 ^1B2u -107.1495866808
|
||
1 ^3B2u -107.4713866105
|
||
2 ^3B2u -107.3867541964
|
||
3 ^3B2u -107.1610109306
|
||
1 ^1B1g -107.1406951896
|
||
2 ^1B1g -107.1367431464
|
||
3 ^1B1g -107.0035654972
|
||
1 ^3B1g -107.1495246546
|
||
2 ^3B1g -107.1356239590
|
||
3 ^3B1g -107.0165723886
|
||
1 ^1B1u -107.4072295727
|
||
2 ^1B1u -107.3709894292
|
||
3 ^1B1u -107.2934978856
|
||
1 ^3B1u -107.4510958657
|
||
2 ^3B1u -107.3762368856
|
||
3 ^3B1u -107.3014617234
|
||
1 ^1B2g -107.4173416164
|
||
2 ^1B2g -107.3856083039
|
||
3 ^1B2g -107.1179344113
|
||
1 ^3B2g -107.4520698330
|
||
2 ^3B2g -107.3995602704
|
||
3 ^3B2g -107.1277242908
|
||
1 ^1B3g -107.4173416164
|
||
2 ^1B3g -107.3856083039
|
||
3 ^1B3g -107.1179344113
|
||
1 ^3B3g -107.4520698330
|
||
2 ^3B3g -107.3995602704
|
||
3 ^3B3g -107.1277242908
|
||
1 ^1Au -107.1832159965
|
||
2 ^1Au -107.1816849328
|
||
3 ^1Au -107.0228494498
|
||
1 ^3Au -107.2105846735
|
||
2 ^3Au -107.1861440260
|
||
3 ^3Au -107.0346194403
|
||
|
||
|
||
Total SCF energy: -107.6623185511
|
||
Total RSTAR energy: -108.0073064296
|
||
Total CC3 energy: -108.0175499853
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6266005 | 17.05067 | 137522.913 | 94.92 |
|
||
| ^1Ag | 2 | 0.6408175 | 17.43753 | 140643.187 | 94.44 |
|
||
| ^1Ag | 3 | 0.7295199 | 19.85125 | 160111.103 | 93.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5599517 | 15.23706 | 122895.197 | 99.05 |
|
||
| ^3Ag | 2 | 0.6271206 | 17.06482 | 137637.064 | 98.07 |
|
||
| ^3Ag | 3 | 0.7175179 | 19.52465 | 157476.965 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6113997 | 16.63703 | 134186.730 | 94.51 |
|
||
| ^1B3u | 2 | 0.6292312 | 17.12225 | 138100.292 | 94.43 |
|
||
| ^1B3u | 3 | 0.8534802 | 23.22438 | 187317.260 | 94.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5362418 | 14.59188 | 117691.463 | 98.90 |
|
||
| ^3B3u | 2 | 0.6191570 | 16.84812 | 135889.255 | 98.29 |
|
||
| ^3B3u | 3 | 0.8428766 | 22.93584 | 184990.029 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6113997 | 16.63703 | 134186.730 | 94.51 |
|
||
| ^1B2u | 2 | 0.6292312 | 17.12225 | 138100.292 | 94.43 |
|
||
| ^1B2u | 3 | 0.8534802 | 23.22438 | 187317.260 | 94.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5362418 | 14.59188 | 117691.463 | 98.90 |
|
||
| ^3B2u | 2 | 0.6191570 | 16.84812 | 135889.255 | 98.29 |
|
||
| ^3B2u | 3 | 0.8428766 | 22.93584 | 184990.029 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8628308 | 23.47882 | 189369.467 | 95.06 |
|
||
| ^1B1g | 2 | 0.8667416 | 23.58524 | 190227.801 | 94.96 |
|
||
| ^1B1g | 3 | 1.0003084 | 27.21978 | 219542.308 | 91.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8545006 | 23.25214 | 187541.197 | 98.43 |
|
||
| ^3B1g | 2 | 0.8679648 | 23.61852 | 190496.248 | 98.31 |
|
||
| ^3B1g | 3 | 0.9893371 | 26.92123 | 217134.393 | 98.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5987639 | 16.29320 | 131413.495 | 94.59 |
|
||
| ^1B1u | 2 | 0.6340848 | 17.25433 | 139165.527 | 93.79 |
|
||
| ^1B1u | 3 | 0.7126961 | 19.39345 | 156418.708 | 94.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5560870 | 15.13190 | 122046.986 | 99.05 |
|
||
| ^3B1u | 2 | 0.6296969 | 17.13492 | 138202.483 | 98.15 |
|
||
| ^3B1u | 3 | 0.7048640 | 19.18032 | 154699.762 | 98.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5890324 | 16.02839 | 129277.667 | 94.42 |
|
||
| ^1B2g | 2 | 0.6208227 | 16.89344 | 136254.825 | 94.93 |
|
||
| ^1B2g | 3 | 0.8847216 | 24.07450 | 194173.952 | 94.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5544237 | 15.08664 | 121681.945 | 98.78 |
|
||
| ^3B2g | 2 | 0.6075861 | 16.53326 | 133349.731 | 98.49 |
|
||
| ^3B2g | 3 | 0.8757922 | 23.83152 | 192214.170 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5890324 | 16.02839 | 129277.667 | 94.42 |
|
||
| ^1B3g | 2 | 0.6208227 | 16.89344 | 136254.825 | 94.93 |
|
||
| ^1B3g | 3 | 0.8847216 | 24.07450 | 194173.952 | 94.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5544237 | 15.08664 | 121681.945 | 98.78 |
|
||
| ^3B3g | 2 | 0.6075861 | 16.53326 | 133349.731 | 98.49 |
|
||
| ^3B3g | 3 | 0.8757922 | 23.83152 | 192214.170 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8215695 | 22.35604 | 180313.668 | 96.49 |
|
||
| ^1Au | 2 | 0.8223439 | 22.37712 | 180483.622 | 95.28 |
|
||
| ^1Au | 3 | 0.9837305 | 26.76867 | 215903.898 | 94.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7953578 | 21.64279 | 174560.851 | 99.02 |
|
||
| ^3Au | 2 | 0.8177493 | 22.25209 | 179475.216 | 98.51 |
|
||
| ^3Au | 3 | 0.9715631 | 26.43758 | 213233.459 | 98.12 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.3909494848
|
||
2 ^1Ag -107.3767324675
|
||
3 ^1Ag -107.2880301138
|
||
1 ^3Ag -107.4575982610
|
||
2 ^3Ag -107.3904293725
|
||
3 ^3Ag -107.3000321294
|
||
1 ^1B3u -107.4061502519
|
||
2 ^1B3u -107.3883187518
|
||
3 ^1B3u -107.1640697404
|
||
1 ^3B3u -107.4813082170
|
||
2 ^3B3u -107.3983929788
|
||
3 ^3B3u -107.1746733857
|
||
1 ^1B2u -107.4061502519
|
||
2 ^1B2u -107.3883187518
|
||
3 ^1B2u -107.1640697404
|
||
1 ^3B2u -107.4813082170
|
||
2 ^3B2u -107.3983929788
|
||
3 ^3B2u -107.1746733857
|
||
1 ^1B1g -107.1547192002
|
||
2 ^1B1g -107.1508083436
|
||
3 ^1B1g -107.0172416199
|
||
1 ^3B1g -107.1630494103
|
||
2 ^3B1g -107.1495852067
|
||
3 ^3B1g -107.0282128878
|
||
1 ^1B1u -107.4187860389
|
||
2 ^1B1u -107.3834651842
|
||
3 ^1B1u -107.3048539062
|
||
1 ^3B1u -107.4614629964
|
||
2 ^3B1u -107.3878531325
|
||
3 ^3B1u -107.3126860016
|
||
1 ^1B2g -107.4285175870
|
||
2 ^1B2g -107.3967273174
|
||
3 ^1B2g -107.1328283568
|
||
1 ^3B2g -107.4631262442
|
||
2 ^3B2g -107.4099638980
|
||
3 ^3B2g -107.1417577773
|
||
1 ^1B3g -107.4285175870
|
||
2 ^1B3g -107.3967273174
|
||
3 ^1B3g -107.1328283568
|
||
1 ^3B3g -107.4631262442
|
||
2 ^3B3g -107.4099638980
|
||
3 ^3B3g -107.1417577773
|
||
1 ^1Au -107.1959804560
|
||
2 ^1Au -107.1952060899
|
||
3 ^1Au -107.0338194368
|
||
1 ^3Au -107.2221922210
|
||
2 ^3Au -107.1998007232
|
||
3 ^3Au -107.0459868503
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 37027.078 11076.395
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 23:30:12 2020
|
||
Host name : nazare091.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 10 hours 17 minutes 10 seconds
|
||
Total wall time used in DALTON: 3 hours 4 minutes 37 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 23:30:12 2020
|
||
Host name : nazare091.cluster
|