15711 lines
644 KiB
Plaintext
15711 lines
644 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
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The code (in whole or part) is provided under a licence and
|
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 11:42:29 2019
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Host name : nazare070.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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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
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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Content of the .dal input file
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||
----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
2 0
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*CCEXCI
|
||
.NCCEXCI
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||
3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
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||
Content of the .mol file
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||
----------------------------
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BASIS
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||
cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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||
F 0.00000000 0.0000000000 1.800
|
||
|
||
|
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*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
||
|
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: 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: 9.00000
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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 = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
|
||
|
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Symmetry Independent Centres
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||
----------------------------
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||
9 : 0.00000000 0.00000000 0.90000000 Isotope 1
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||
|
||
The following elements were found: X Y Z
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||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
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|
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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|
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* The point group was generated by:
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||
|
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
|
||
* Group multiplication table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
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||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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||
i | i Oxy Oxz Oyz E C2z C2y C2x
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||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 0.952519 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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: F _2 F _1 0.952519
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 8.618553 0.000000 1.000000 0.000000
|
||
IC 8.618553 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 58638.50 MHz ( 1.955970 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 45.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F pz 13 - 14
|
||
6 F pz 19 - 20
|
||
7 F pz 25 - 26
|
||
8 F dxx 27 + 28
|
||
9 F dyy 33 + 34
|
||
10 F dzz 37 + 38
|
||
11 F dxx 39 + 40
|
||
12 F dyy 45 + 46
|
||
13 F dzz 49 + 50
|
||
14 F fxxz 55 - 56
|
||
15 F fyyz 65 - 66
|
||
16 F fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 F px 9 + 10
|
||
18 F px 15 + 16
|
||
19 F px 21 + 22
|
||
20 F dxz 31 - 32
|
||
21 F dxz 43 - 44
|
||
22 F fxxx 51 + 52
|
||
23 F fxyy 57 + 58
|
||
24 F fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 F py 11 + 12
|
||
26 F py 17 + 18
|
||
27 F py 23 + 24
|
||
28 F dyz 35 - 36
|
||
29 F dyz 47 - 48
|
||
30 F fxxy 53 + 54
|
||
31 F fyyy 63 + 64
|
||
32 F fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 F dxy 29 + 30
|
||
34 F dxy 41 + 42
|
||
35 F fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 F s 1 - 2
|
||
37 F s 3 - 4
|
||
38 F s 5 - 6
|
||
39 F s 7 - 8
|
||
40 F pz 13 + 14
|
||
41 F pz 19 + 20
|
||
42 F pz 25 + 26
|
||
43 F dxx 27 - 28
|
||
44 F dyy 33 - 34
|
||
45 F dzz 37 - 38
|
||
46 F dxx 39 - 40
|
||
47 F dyy 45 - 46
|
||
48 F dzz 49 - 50
|
||
49 F fxxz 55 + 56
|
||
50 F fyyz 65 + 66
|
||
51 F fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 F px 9 - 10
|
||
53 F px 15 - 16
|
||
54 F px 21 - 22
|
||
55 F dxz 31 + 32
|
||
56 F dxz 43 + 44
|
||
57 F fxxx 51 - 52
|
||
58 F fxyy 57 - 58
|
||
59 F fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 F py 11 - 12
|
||
61 F py 17 - 18
|
||
62 F py 23 - 24
|
||
63 F dyz 35 + 36
|
||
64 F dyz 47 + 48
|
||
65 F fxxy 53 - 54
|
||
66 F fyyy 63 - 64
|
||
67 F fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 F dxy 29 - 30
|
||
69 F dxy 41 - 42
|
||
70 F fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.35 seconds
|
||
Total CPU time used in HERMIT: 0.38 seconds
|
||
Total wall time used in HERMIT: 0.12 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
|
||
-26.413340 -2.104435 -0.721991
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.891598
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.891598
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.409850 -1.326934 -0.393848
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.568402
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.568402
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:42:30 2019
|
||
Host name : nazare070.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 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 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 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -197.901865046 4.18D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.986172
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.376197059 9.79D-01 -4.74D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.980863
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.407470441 2.59D-01 -3.13D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.989280
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.410112586 5.71D-02 -2.64D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.986574
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.410269815 5.92D-03 -1.57D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.987081
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.410271442 6.37D-04 -1.63D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.987031
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.410271461 6.34D-05 -2.00D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.987035
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.410271462 4.95D-06 -2.62D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.987035
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.410271462 4.09D-07 -1.19D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.410271461733 4.09D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.37593886 -2.25738915 -0.95119599 0.68906527 0.84084213
|
||
1.88533294 2.80257058 3.39073768 4.55919495 6.57774039
|
||
7.56289412 8.69607961 9.20223723 11.28063819 14.00450516
|
||
22.13463928
|
||
|
||
2 B3u -1.02399357 0.77849186 2.12701671 3.77049924 6.71743074
|
||
7.03253556 8.81600250 9.37708232
|
||
|
||
3 B2u -1.02399357 0.77849186 2.12701671 3.77049924 6.71743074
|
||
7.03253556 8.81600250 9.37708232
|
||
|
||
4 B1g 1.88533294 6.57774039 8.69607961
|
||
|
||
5 B1u -26.37436406 -1.32003161 0.56402451 1.07419753 1.42175598
|
||
2.55509202 3.04827557 3.68450268 7.37281501 7.86511390
|
||
8.51609473 9.01878551 10.89879547 14.28177007 21.46358035
|
||
23.28848157
|
||
|
||
6 B2g -0.49412957 0.96628182 3.26983280 4.43051917 7.55495487
|
||
8.83025969 9.52967696 10.76884694
|
||
|
||
7 B3g -0.49412957 0.96628182 3.26983280 4.43051917 7.55495487
|
||
8.83025969 9.52967696 10.76884694
|
||
|
||
8 Au 2.55509202 8.51609473 9.01878551
|
||
|
||
E(LUMO) : 0.56402451 au (symmetry 5)
|
||
- E(HOMO) : -0.49412957 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 1.05815408 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.156 0.031
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.410271461733
|
||
@ Nuclear repulsion: 45.000000000000
|
||
@ Electronic energy: -243.410271461733
|
||
|
||
@ Final gradient norm: 0.000000409145
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:42:30 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7035 -0.0138 0.0077 0.0388 -0.0338 0.0000 -0.2394
|
||
2 F :s -0.0107 0.6052 0.2767 -0.1796 -0.0846 -0.0000 -1.1435
|
||
3 F :s 0.0046 -0.0037 -0.0154 -0.5144 -0.0234 0.0000 0.6354
|
||
4 F :s 0.0009 -0.1102 0.1816 1.9634 -0.1433 -0.0000 -0.9203
|
||
5 F :pz -0.0055 -0.3008 0.6667 -0.1444 0.0675 -0.0000 0.4497
|
||
6 F :pz 0.0033 0.0405 -0.0252 -0.0903 0.7605 0.0000 -1.1328
|
||
7 F :pz 0.0018 0.0817 -0.0832 0.0028 -1.2144 -0.0000 0.6194
|
||
8 F :dxx 0.0008 -0.0029 0.0023 -0.0494 0.0080 -0.0019 0.0815
|
||
9 F :dyy 0.0008 -0.0029 0.0023 -0.0494 0.0080 0.0019 0.0815
|
||
10 F :dzz 0.0010 0.0109 -0.0126 -0.0571 -0.0180 0.0000 0.0706
|
||
11 F :dxx 0.0016 -0.0056 -0.0036 -0.3682 -0.0279 0.3158 0.7148
|
||
12 F :dyy 0.0016 -0.0056 -0.0036 -0.3682 -0.0279 -0.3158 0.7148
|
||
13 F :dzz 0.0012 0.0141 -0.0271 -0.3844 -0.0194 0.0000 0.0862
|
||
14 F :fxxz -0.0001 0.0004 -0.0023 -0.0005 -0.0553 -0.0080 0.0693
|
||
15 F :fyyz -0.0001 0.0004 -0.0023 -0.0005 -0.0553 0.0080 0.0693
|
||
16 F :fzzz 0.0000 -0.0055 0.0039 0.0087 -0.0497 -0.0000 0.0742
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.6397 -0.2331 0.0000 -0.0937 0.0000 0.1298
|
||
2 F :s -2.8355 -0.9764 -0.0000 -0.5577 0.0000 0.3888
|
||
3 F :s 0.7159 -0.0111 0.0000 0.1738 -0.0000 -0.2882
|
||
4 F :s -0.1741 0.4977 -0.0000 -0.1667 0.0000 0.0105
|
||
5 F :pz -0.8809 2.2716 -0.0000 0.8006 0.0000 0.2331
|
||
6 F :pz 1.6202 -3.4508 0.0000 -0.3824 -0.0000 -3.6166
|
||
7 F :pz -0.1876 -0.3740 -0.0000 -0.0929 0.0000 0.4985
|
||
8 F :dxx 0.1114 0.0192 -0.0248 -0.1249 0.4067 -0.1266
|
||
9 F :dyy 0.1114 0.0192 0.0248 -0.1249 -0.4067 -0.1266
|
||
10 F :dzz 0.1080 0.0139 0.0000 0.3595 -0.0000 0.1503
|
||
11 F :dxx 0.4704 -0.0671 0.0630 0.2700 -0.1792 -0.0259
|
||
12 F :dyy 0.4704 -0.0671 -0.0630 0.2700 0.1792 -0.0259
|
||
13 F :dzz 0.8186 0.3565 0.0000 -0.0552 -0.0000 -0.0510
|
||
14 F :fxxz -0.1112 0.2055 0.3211 0.0859 0.0137 0.6055
|
||
15 F :fyyz -0.1112 0.2055 -0.3211 0.0859 -0.0137 0.6055
|
||
16 F :fzzz -0.1027 0.2986 -0.0000 -0.1309 0.0000 0.5371
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6715 -0.1708 0.1992 -2.4419 0.2118 -0.0000 0.0267
|
||
2 F :px 0.0004 -0.8557 0.1694 3.9719 0.3441 0.0000 3.1298
|
||
3 F :px -0.0707 0.8314 -0.1311 0.2537 -0.1578 0.0000 -0.3872
|
||
4 F :dxz -0.0133 0.0078 0.0154 0.0168 0.3171 -0.0000 -0.1216
|
||
5 F :dxz -0.0293 0.0401 0.6052 0.0951 -0.2206 0.0000 0.0845
|
||
6 F :fxxx -0.0010 0.0608 -0.0096 -0.2880 0.0096 -0.1412 -0.5541
|
||
7 F :fxyy -0.0010 0.0608 -0.0096 -0.2880 0.0096 0.4236 -0.5541
|
||
8 F :fxzz 0.0061 0.0579 -0.0013 -0.3067 -0.4115 -0.0000 -0.4461
|
||
|
||
Orbital 8
|
||
1 F :px -0.0318
|
||
2 F :px 0.1582
|
||
4 F :dxz 0.7747
|
||
5 F :dxz -0.3732
|
||
6 F :fxxx -0.0984
|
||
7 F :fxyy -0.0984
|
||
8 F :fxzz 0.1685
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6715 -0.1708 0.1992 -2.4419 0.2118 0.0000 0.0267
|
||
2 F :py 0.0004 -0.8557 0.1694 3.9719 0.3441 -0.0000 3.1298
|
||
3 F :py -0.0707 0.8314 -0.1311 0.2537 -0.1578 0.0000 -0.3872
|
||
4 F :dyz -0.0133 0.0078 0.0154 0.0168 0.3171 -0.0000 -0.1216
|
||
5 F :dyz -0.0293 0.0401 0.6052 0.0951 -0.2206 0.0000 0.0845
|
||
6 F :fxxy -0.0010 0.0608 -0.0096 -0.2880 0.0096 0.4236 -0.5541
|
||
7 F :fyyy -0.0010 0.0608 -0.0096 -0.2880 0.0096 -0.1412 -0.5541
|
||
8 F :fyzz 0.0061 0.0579 -0.0013 -0.3067 -0.4115 0.0000 -0.4461
|
||
|
||
Orbital 8
|
||
1 F :py -0.0318
|
||
2 F :py 0.1582
|
||
4 F :dyz 0.7747
|
||
5 F :dyz -0.3732
|
||
6 F :fxxy -0.0984
|
||
7 F :fyyy -0.0984
|
||
8 F :fyzz 0.1685
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0038 -0.0497 0.8133
|
||
2 F :dxy 0.6317 0.1259 -0.3584
|
||
3 F :fxyz -0.0159 0.6422 0.0274
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7024 0.0047 -0.0168 -0.0166 -0.1011 0.0000 0.0676
|
||
2 F :s -0.0149 0.6932 -0.3973 0.1203 -0.7155 0.0000 0.1065
|
||
3 F :s 0.0051 0.0003 0.0386 -0.2854 -0.9219 0.0000 0.5460
|
||
4 F :s -0.0018 0.0937 -3.3852 1.7670 11.0034 -0.0000 0.7223
|
||
5 F :pz -0.0056 0.2476 0.1835 -0.7955 0.3809 0.0000 -0.9565
|
||
6 F :pz 0.0087 -0.0289 0.0859 -0.1507 -0.3909 -0.0000 -0.7095
|
||
7 F :pz 0.0034 -0.0535 2.2864 0.2375 -3.9285 0.0000 -0.7257
|
||
8 F :dxx 0.0009 0.0019 -0.0022 -0.0206 -0.0727 -0.0022 0.0472
|
||
9 F :dyy 0.0009 0.0019 -0.0022 -0.0206 -0.0727 0.0022 0.0472
|
||
10 F :dzz 0.0009 -0.0027 0.0111 -0.0299 -0.0675 -0.0000 0.0355
|
||
11 F :dxx 0.0019 0.0052 0.0579 -0.1639 -0.7462 0.4092 0.1780
|
||
12 F :dyy 0.0019 0.0052 0.0579 -0.1639 -0.7462 -0.4092 0.1780
|
||
13 F :dzz 0.0001 -0.0052 -0.1111 -0.3989 -0.4277 0.0000 1.4176
|
||
14 F :fxxz -0.0003 0.0004 0.0048 0.0133 0.0283 0.0020 -0.0270
|
||
15 F :fyyz -0.0003 0.0004 0.0048 0.0133 0.0283 -0.0020 -0.0270
|
||
16 F :fzzz -0.0002 0.0016 0.0237 0.0278 -0.0236 0.0000 -0.0976
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.4458 -0.0243 -0.1845 -0.0000 0.0000
|
||
2 F :s 2.2396 -0.0951 -0.8742 -0.0000 0.0000
|
||
3 F :s -1.3285 -0.8255 -0.1571 -0.0000 0.0000
|
||
4 F :s 7.1034 0.4581 -1.4028 0.0000 -0.0000
|
||
5 F :pz -0.2379 -2.4510 -0.4792 -0.0000 0.0000
|
||
6 F :pz 0.3535 5.6891 0.2727 0.0000 -0.0000
|
||
7 F :pz -2.1435 0.8608 1.1257 -0.0000 0.0000
|
||
8 F :dxx -0.1423 -0.0522 -0.1199 0.2027 -0.3628
|
||
9 F :dyy -0.1423 -0.0522 -0.1199 -0.2027 0.3628
|
||
10 F :dzz -0.1305 -0.0440 0.1779 0.0000 -0.0000
|
||
11 F :dxx -1.2590 -0.3795 0.1730 -0.0381 0.2668
|
||
12 F :dyy -1.2590 -0.3795 0.1730 0.0381 -0.2668
|
||
13 F :dzz -0.8293 -1.3794 -0.8691 -0.0000 0.0000
|
||
14 F :fxxz -0.0205 -0.0172 0.1005 -0.3500 -0.2235
|
||
15 F :fyyz -0.0205 -0.0172 0.1005 0.3500 0.2235
|
||
16 F :fzzz -0.0243 -0.3212 0.4612 -0.0000 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7724 -0.2245 -0.8105 -2.4983 0.0000 -0.0730 -0.4606
|
||
2 F :px 0.0080 -0.8542 0.9114 4.5779 0.0000 -1.8256 3.9336
|
||
3 F :px 0.1063 1.6009 -0.5620 0.1864 -0.0000 0.6276 -0.2249
|
||
4 F :dxz 0.0027 0.0145 -0.0182 0.0097 -0.0000 0.6386 0.5366
|
||
5 F :dxz 0.0022 -0.0514 1.2010 -0.7132 0.0000 -0.6806 -0.8058
|
||
6 F :fxxx 0.0007 0.0570 -0.0742 -0.2956 -0.1477 0.3081 -0.5467
|
||
7 F :fxyy 0.0007 0.0570 -0.0742 -0.2956 0.4431 0.3081 -0.5467
|
||
8 F :fxzz 0.0010 0.0632 -0.1047 -0.3326 0.0000 0.4706 -0.3970
|
||
|
||
Orbital 8
|
||
1 F :px 0.7952
|
||
2 F :px -1.9667
|
||
3 F :px -0.3070
|
||
4 F :dxz 0.1631
|
||
5 F :dxz 1.0510
|
||
6 F :fxxx 0.2650
|
||
7 F :fxyy 0.2650
|
||
8 F :fxzz -0.6391
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7724 -0.2245 -0.8105 -2.4983 0.0000 -0.0730 -0.4606
|
||
2 F :py 0.0080 -0.8542 0.9114 4.5779 -0.0000 -1.8256 3.9336
|
||
3 F :py 0.1063 1.6009 -0.5620 0.1864 -0.0000 0.6276 -0.2249
|
||
4 F :dyz 0.0027 0.0145 -0.0182 0.0097 -0.0000 0.6386 0.5366
|
||
5 F :dyz 0.0022 -0.0514 1.2010 -0.7132 0.0000 -0.6806 -0.8058
|
||
6 F :fxxy 0.0007 0.0570 -0.0742 -0.2956 0.4431 0.3081 -0.5467
|
||
7 F :fyyy 0.0007 0.0570 -0.0742 -0.2956 -0.1477 0.3081 -0.5467
|
||
8 F :fyzz 0.0010 0.0632 -0.1047 -0.3326 0.0000 0.4706 -0.3970
|
||
|
||
Orbital 8
|
||
1 F :py 0.7952
|
||
2 F :py -1.9667
|
||
3 F :py -0.3070
|
||
4 F :dyz 0.1631
|
||
5 F :dyz 1.0510
|
||
6 F :fxxy 0.2650
|
||
7 F :fyyy 0.2650
|
||
8 F :fyzz -0.6391
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0044 -0.4054 -0.7256
|
||
2 F :dxy 0.8184 0.0762 0.5337
|
||
3 F :fxyz 0.0040 0.7000 -0.4469
|
||
|
||
Total CPU time used in SIRIUS : 0.20 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:42:30 2019
|
||
Host name : nazare070.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 -26.3759
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3744
|
||
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 : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -198.8900101405657495
|
||
Iter. 1: Coupled cluster CC2 energy : -198.8899802153412963
|
||
Iter. 2: Coupled cluster CC2 energy : -198.8920760637562068
|
||
Iter. 3: Coupled cluster CC2 energy : -198.8922216065606960
|
||
Iter. 4: Coupled cluster CC2 energy : -198.8921924000094350
|
||
Iter. 5: Coupled cluster CC2 energy : -198.8921931698994285
|
||
Iter. 6: Coupled cluster CC2 energy : -198.8921935765909836
|
||
Iter. 7: Coupled cluster CC2 energy : -198.8921936186731898
|
||
Iter. 8: Coupled cluster CC2 energy : -198.8921936138035562
|
||
|
||
CC2 energy converged to within 0.10D-07 is -198.892193613804
|
||
Final 2-norm of the CC vector function: 5.10858886D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.4102714617
|
||
|
||
Total MP2 energy: -198.8900101406
|
||
|
||
Total CC2 energy: -198.8921936138
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0146802313 27.6108536232
|
||
2 1.1011429744 29.9636245476
|
||
3 1.2057930467 32.8112978704
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.877513382540258
|
||
@@ 1 2 -197.791050639363618
|
||
@@ 1 3 -197.686400567143437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6415 %
|
||
|
||
Double Excitation Contribution : 2.3585 %
|
||
|
||
||T1||/||T2|| : 6.4342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.694050 |
|
||
| 7 7 | 1 1 | 62 | | -0.694050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.031524 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.031524 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.038633 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.038633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.197627
|
||
|
||
Printed all double excitations greater than 0.030715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8421 %
|
||
|
||
Double Excitation Contribution : 3.1579 %
|
||
|
||
||T1||/||T2|| : 5.5378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.221401 |
|
||
| 6 6 | 1 1 | 55 | | 0.650217 |
|
||
| 7 7 | 1 1 | 62 | | 0.650217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.038439 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.062396 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.038439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.196817
|
||
|
||
Printed all double excitations greater than 0.035541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0827 %
|
||
|
||
Double Excitation Contribution : 2.9173 %
|
||
|
||
||T1||/||T2|| : 5.7687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.941022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | 365 | -0.034165 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | 575 | -0.034165 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.045007 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.045007 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.046978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.197061
|
||
|
||
Printed all double excitations greater than 0.034160
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9463936682 25.7526817190
|
||
2 0.9873290425 26.8665899164
|
||
3 1.1482804064 31.2462993200
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.945799945613061
|
||
@@ 1 2 -197.904864571329256
|
||
@@ 1 3 -197.743913207378029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3431 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3068 % / 0.3501 %
|
||
|
||
||T1||/||T2|| : 12.2973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.666026 |
|
||
| 7 7 | 1 1 | 62 | | 0.666026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.025427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2527 % / 0.5724 %
|
||
|
||
||T1||/||T2|| : 10.9634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.692771 |
|
||
| 7 7 | 1 1 | 62 | | -0.692771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.030708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199173
|
||
|
||
|
||
Printed all double excitations greater than 0.018167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3236 % / 0.6531 %
|
||
|
||
||T1||/||T2|| : 10.0691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.957187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.022311 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.022311 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.028835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
|
||
Printed all single excitations greater than 0.199021
|
||
|
||
|
||
Printed all double excitations greater than 0.019765
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6143172442 16.7164225596
|
||
2 0.9419963066 25.6330234220
|
||
3 1.2061068508 32.8198369167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.277876369571544
|
||
@@ 2 2 -197.950197307249312
|
||
@@ 2 3 -197.686086762954886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2088 %
|
||
|
||
Double Excitation Contribution : 2.7912 %
|
||
|
||
||T1||/||T2|| : 5.9014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.957805 |
|
||
| 5 6 | 2 1 | 39 | | -0.207835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.040512 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.047148 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.041907 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.042406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.197189
|
||
|
||
Printed all double excitations greater than 0.033414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3791 %
|
||
|
||
Double Excitation Contribution : 2.6209 %
|
||
|
||
||T1||/||T2|| : 6.0955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.200426 |
|
||
| 5 6 | 2 1 | 39 | | 0.949912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.046973 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.039643 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.038401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.197362
|
||
|
||
Printed all double excitations greater than 0.032378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8262 %
|
||
|
||
Double Excitation Contribution : 4.1738 %
|
||
|
||
||T1||/||T2|| : 4.7916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.969032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.053516 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.051827 |
|
||
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | -0.044530 |
|
||
| 6 1 1 5 | 5 8 1 1 | 5 50 | 8321 | -0.041739 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.056407 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.067208 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.046286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195782
|
||
|
||
Printed all double excitations greater than 0.040860
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5697217408 15.5029171810
|
||
2 0.8989655786 24.4620977508
|
||
3 1.1708645915 31.8608462562
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.322471873027609
|
||
@@ 2 2 -197.993228035203458
|
||
@@ 2 3 -197.721329022337130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2883 % / 0.6115 %
|
||
|
||
||T1||/||T2|| : 10.4945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.942193 |
|
||
| 5 6 | 2 1 | 39 | | -0.288394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.023834 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.021031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199098
|
||
|
||
|
||
Printed all double excitations greater than 0.018972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2771 % / 0.6167 %
|
||
|
||
||T1||/||T2|| : 10.5300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.280689 |
|
||
| 5 6 | 2 1 | 39 | | 0.935263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.020071 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.021334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.199104
|
||
|
||
|
||
Printed all double excitations greater than 0.018908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4217 % / 0.8944 %
|
||
|
||
||T1||/||T2|| : 8.6592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.944716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.024354 |
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.029708 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.025655 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.032117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
|
||
Printed all single excitations greater than 0.198680
|
||
|
||
|
||
Printed all double excitations greater than 0.022944
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6143172442 16.7164225596
|
||
2 0.9419963066 25.6330234220
|
||
3 1.2061068508 32.8198369167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.277876369571544
|
||
@@ 3 2 -197.950197307249312
|
||
@@ 3 3 -197.686086762954886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2088 %
|
||
|
||
Double Excitation Contribution : 2.7912 %
|
||
|
||
||T1||/||T2|| : 5.9014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.957805 |
|
||
| 5 7 | 2 1 | 42 | | -0.207835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.040512 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.041907 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.047148 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.042406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.197189
|
||
|
||
Printed all double excitations greater than 0.033414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3791 %
|
||
|
||
Double Excitation Contribution : 2.6209 %
|
||
|
||
||T1||/||T2|| : 6.0955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.200426 |
|
||
| 5 7 | 2 1 | 42 | | 0.949912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.039643 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.046973 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.038401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.197362
|
||
|
||
Printed all double excitations greater than 0.032378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8262 %
|
||
|
||
Double Excitation Contribution : 4.1738 %
|
||
|
||
||T1||/||T2|| : 4.7916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.969032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.053516 |
|
||
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | -0.044530 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.051827 |
|
||
| 7 1 1 5 | 3 12 1 1 | 3 54 | 8535 | -0.041739 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.046286 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.056407 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.067208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195782
|
||
|
||
Printed all double excitations greater than 0.040860
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5697217408 15.5029171810
|
||
2 0.8989655786 24.4620977508
|
||
3 1.1708645915 31.8608462562
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.322471873027609
|
||
@@ 3 2 -197.993228035203458
|
||
@@ 3 3 -197.721329022337130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2883 % / 0.6115 %
|
||
|
||
||T1||/||T2|| : 10.4945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.942193 |
|
||
| 5 7 | 2 1 | 42 | | -0.288394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.023834 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.021031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199098
|
||
|
||
|
||
Printed all double excitations greater than 0.018972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2771 % / 0.6167 %
|
||
|
||
||T1||/||T2|| : 10.5300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.280689 |
|
||
| 5 7 | 2 1 | 42 | | 0.935263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.021334 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.020071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.199104
|
||
|
||
|
||
Printed all double excitations greater than 0.018908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4217 % / 0.8944 %
|
||
|
||
||T1||/||T2|| : 8.6592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.944716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.024354 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.029708 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.025655 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.032117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
|
||
Printed all single excitations greater than 0.198680
|
||
|
||
|
||
Printed all double excitations greater than 0.022944
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0107805439 27.5047377322
|
||
2 1.0146803920 27.6108579980
|
||
3 1.3006329503 35.3920229273
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.881413069897661
|
||
@@ 4 2 -197.877513221766776
|
||
@@ 4 3 -197.591560663483051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4461 %
|
||
|
||
Double Excitation Contribution : 2.5539 %
|
||
|
||
||T1||/||T2|| : 6.1770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.691891 |
|
||
| 7 6 | 1 1 | 24 | | 0.691907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.034739 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.034739 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.034739 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.034739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.197430
|
||
|
||
Printed all double excitations greater than 0.031962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2692 %
|
||
|
||
Double Excitation Contribution : 2.7308 %
|
||
|
||
||T1||/||T2|| : 5.9682
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.692731 |
|
||
| 7 6 | 1 1 | 24 | | 0.692719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.040401 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.036708 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.036709 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.040402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197250
|
||
|
||
Printed all double excitations greater than 0.033050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.3920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8755 %
|
||
|
||
Double Excitation Contribution : 4.1245 %
|
||
|
||
||T1||/||T2|| : 4.8214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.688774 |
|
||
| 3 2 | 1 1 | 7 | | 0.688809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.048950 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.043974 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.048948 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.043972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195832
|
||
|
||
Printed all double excitations greater than 0.040618
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9873298025 26.8666105972
|
||
2 1.0118342337 27.5334100903
|
||
3 1.2874534429 35.0333902865
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.904863811323168
|
||
@@ 4 2 -197.880359380092642
|
||
@@ 4 3 -197.604740170930171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2527 % / 0.5724 %
|
||
|
||
||T1||/||T2|| : 10.9636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.692774 |
|
||
| 7 6 | 1 1 | 24 | | 0.692769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005333 |
|
||
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.005020 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005138 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.006936 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | -0.004989 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005333 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.006936 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | -0.004989 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005137 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.003995 |
|
||
| 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.004029 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004427 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005515 |
|
||
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.005020 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005515 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.003995 |
|
||
| 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.004029 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004427 |
|
||
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.003964 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004381 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.007168 |
|
||
| 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004197 |
|
||
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.005443 |
|
||
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.005443 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | 0.004197 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.007168 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.008469 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004003 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.012110 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.011780 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.005144 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004524 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.008714 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.004098 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (+) 4523 | -0.003708 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005079 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005813 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.008352 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.007426 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009331 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.016264 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.012956 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014438 |
|
||
| 6 5 7 5 | 6 4 1 1 | 36 44 | (+) 4543 | -0.004644 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004893 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004003 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.012956 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.008469 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004524 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.008714 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.004098 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (+) 4999 | -0.003708 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005079 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004893 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005813 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.008352 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007426 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009330 |
|
||
| 2 6 3 6 | 4 5 1 1 | 17 59 | (+) 5079 | 0.004644 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.014438 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.016264 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.012110 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.011780 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.005144 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.006311 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.006311 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.003866 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.006006 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (+) 8764 | 0.004441 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006508 |
|
||
| 7 5 2 1 | 4 12 1 1 | 10 12 | (+) 8765 | -0.003684 |
|
||
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.005006 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007302 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.003866 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.006006 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (+) 9247 | 0.004441 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006508 |
|
||
| 7 5 2 1 | 6 11 1 2 | 12 25 | (+) 9248 | -0.003684 |
|
||
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.005006 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007983 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007302 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.004260 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014268 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.014474 |
|
||
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004226 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.010294 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008802 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004746 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.004260 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014268 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.014474 |
|
||
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004226 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008429 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.007406 |
|
||
| 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.004221 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007983 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008429 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.007406 |
|
||
| 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.004221 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.010294 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008802 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004746 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.003865 |
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | -0.004374 |
|
||
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004110 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.003866 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | -0.004374 |
|
||
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199173
|
||
|
||
|
||
Printed all double excitations greater than 0.003633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2752 % / 0.6514 %
|
||
|
||
||T1||/||T2|| : 10.3407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.697871 |
|
||
| 7 6 | 1 1 | 24 | | 0.697875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.019390 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.019391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199071
|
||
|
||
|
||
Printed all double excitations greater than 0.019251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5493 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4623 % / 0.9885 %
|
||
|
||
||T1||/||T2|| : 8.2420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.692575 |
|
||
| 3 2 | 1 1 | 7 | | 0.692401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | 0.024256 |
|
||
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | 0.024264 |
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.024973 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.024981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198544
|
||
|
||
|
||
Printed all double excitations greater than 0.024089
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8100672324 22.0430506977
|
||
2 0.8535845624 23.2272174834
|
||
3 1.0744172766 29.2363813152
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.082126381369136
|
||
@@ 5 2 -198.038609051393649
|
||
@@ 5 3 -197.817776337209096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3507 %
|
||
|
||
Double Excitation Contribution : 2.6493 %
|
||
|
||
||T1||/||T2|| : 6.0618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.696284 |
|
||
| 3 7 | 1 1 | 63 | | 0.696284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.032695 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.051098 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.033602 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051098 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.032695 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.033602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.197333
|
||
|
||
Printed all double excitations greater than 0.032553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9892 %
|
||
|
||
Double Excitation Contribution : 3.0108 %
|
||
|
||
||T1||/||T2|| : 5.6757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.687571 |
|
||
| 3 7 | 1 1 | 63 | | 0.687571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.052241 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.042049 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.042049 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.052241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.196966
|
||
|
||
Printed all double excitations greater than 0.034703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9263 %
|
||
|
||
Double Excitation Contribution : 3.0737 %
|
||
|
||
||T1||/||T2|| : 5.6156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.963276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.049463 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.066282 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.041241 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.041241 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.041091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.196902
|
||
|
||
Printed all double excitations greater than 0.035064
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7595797629 20.6692167673
|
||
2 0.7906935695 21.5158665115
|
||
3 1.0184299372 27.7128883115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.132613850871707
|
||
@@ 5 2 -198.101500044321398
|
||
@@ 5 3 -197.873763676623270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2879 % / 0.4765 %
|
||
|
||
||T1||/||T2|| : 11.3941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.695189 |
|
||
| 3 7 | 1 1 | 63 | | 0.695189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.018128 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.018128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.199234
|
||
|
||
|
||
Printed all double excitations greater than 0.017486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2769 % / 0.5964 %
|
||
|
||
||T1||/||T2|| : 10.6539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.701240 |
|
||
| 3 7 | 1 1 | 63 | | -0.701240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.020374 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.018956 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.020374 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.018956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199125
|
||
|
||
|
||
Printed all double excitations greater than 0.018690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3100 % / 0.5780 %
|
||
|
||
||T1||/||T2|| : 10.5646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.941143 |
|
||
| 5 1 | 2 2 | 16 | | -0.284164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.018861 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.020552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.199110
|
||
|
||
|
||
Printed all double excitations greater than 0.018847
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7066561920 19.2290931440
|
||
2 0.8817525656 23.9937078409
|
||
3 1.1024996396 30.0005412848
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.185537421835619
|
||
@@ 6 2 -198.010441048193172
|
||
@@ 6 3 -197.789693974193909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1346 %
|
||
|
||
Double Excitation Contribution : 2.8654 %
|
||
|
||
||T1||/||T2|| : 5.8223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.976310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.042964 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.041971 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.042054 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.036701 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.053821 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.043834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.197114
|
||
|
||
Printed all double excitations greater than 0.033855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9635 %
|
||
|
||
Double Excitation Contribution : 3.0365 %
|
||
|
||
||T1||/||T2|| : 5.6509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.968753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.041801 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.059146 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.049506 |
|
||
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | 0.036747 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.041155 |
|
||
| 1 5 6 5 | 2 10 1 1 | 40 50 | 6412 | -0.036012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.196940
|
||
|
||
Printed all double excitations greater than 0.034851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9924 %
|
||
|
||
Double Excitation Contribution : 4.0076 %
|
||
|
||
||T1||/||T2|| : 4.8942
|
||
|
||
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 | 15 | | 0.937583 |
|
||
| 5 2 | 2 1 | 16 | | -0.237362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.066726 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.044994 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.054229 |
|
||
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.047955 |
|
||
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.040808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.195951
|
||
|
||
Printed all double excitations greater than 0.040038
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6878206984 18.7165532923
|
||
2 0.8721579660 23.7326255052
|
||
3 1.0635866240 28.9416642653
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.204372915381526
|
||
@@ 6 2 -198.020035647780048
|
||
@@ 6 3 -197.828606989837368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3088 % / 0.6310 %
|
||
|
||
||T1||/||T2|| : 10.2664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.988046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.021295 |
|
||
| 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.021093 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.020670 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.024499 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.021932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.199058
|
||
|
||
|
||
Printed all double excitations greater than 0.019389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3020 % / 0.6819 %
|
||
|
||
||T1||/||T2|| : 10.0320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.979217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.020826 |
|
||
| 6 1 1 1 | 2 7 2 2 | 9 20 | (+) 4761 | 0.019882 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.027574 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.021857 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.024765 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.020591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.019838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6889 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4187 % / 0.8924 %
|
||
|
||
||T1||/||T2|| : 8.6759
|
||
|
||
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 | 15 | | 0.914921 |
|
||
| 5 2 | 2 1 | 16 | | -0.328405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.032690 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.029593 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.025594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.198685
|
||
|
||
|
||
Printed all double excitations greater than 0.022901
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7066561920 19.2290931440
|
||
2 0.8817525656 23.9937078409
|
||
3 1.1024996396 30.0005412848
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.185537421835619
|
||
@@ 7 2 -198.010441048193172
|
||
@@ 7 3 -197.789693974193909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1346 %
|
||
|
||
Double Excitation Contribution : 2.8654 %
|
||
|
||
||T1||/||T2|| : 5.8223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.976310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.042964 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.041971 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.036701 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.042054 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.043834 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.053821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.197114
|
||
|
||
Printed all double excitations greater than 0.033855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9635 %
|
||
|
||
Double Excitation Contribution : 3.0365 %
|
||
|
||
||T1||/||T2|| : 5.6509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.968753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.041801 |
|
||
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | 0.036747 |
|
||
| 5 5 3 5 | 4 14 1 1 | 21 54 | 8607 | -0.036012 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.041155 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.049506 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.059146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.196940
|
||
|
||
Printed all double excitations greater than 0.034851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9924 %
|
||
|
||
Double Excitation Contribution : 4.0076 %
|
||
|
||
||T1||/||T2|| : 4.8942
|
||
|
||
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 | 18 | | 0.937583 |
|
||
| 5 3 | 2 1 | 19 | | -0.237362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.066726 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.054229 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.044994 |
|
||
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.040808 |
|
||
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.047955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.195951
|
||
|
||
Printed all double excitations greater than 0.040038
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6878206984 18.7165532923
|
||
2 0.8721579660 23.7326255052
|
||
3 1.0635866240 28.9416642653
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.204372915381526
|
||
@@ 7 2 -198.020035647780048
|
||
@@ 7 3 -197.828606989837368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3088 % / 0.6310 %
|
||
|
||
||T1||/||T2|| : 10.2664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.988046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.021295 |
|
||
| 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.021093 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.020670 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.021932 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.024499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.199058
|
||
|
||
|
||
Printed all double excitations greater than 0.019389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3020 % / 0.6819 %
|
||
|
||
||T1||/||T2|| : 10.0320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.979217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.020826 |
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.021857 |
|
||
| 1 1 7 1 | 10 10 1 2 | 51 23 | (+) 6963 | 0.019882 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.020591 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.024765 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.027574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.019838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6889 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4187 % / 0.8924 %
|
||
|
||
||T1||/||T2|| : 8.6759
|
||
|
||
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 | 18 | | 0.914921 |
|
||
| 5 3 | 2 1 | 19 | | -0.328405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.032690 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.029593 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.025594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.198685
|
||
|
||
|
||
Printed all double excitations greater than 0.022901
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8100670128 22.0430447204
|
||
2 0.8120146585 22.0960428568
|
||
3 1.5054151635 40.9644304095
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.082126601029785
|
||
@@ 8 2 -198.080178955294514
|
||
@@ 8 3 -197.386778450304234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3507 %
|
||
|
||
Double Excitation Contribution : 2.6493 %
|
||
|
||
||T1||/||T2|| : 6.0619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.696249 |
|
||
| 3 6 | 1 1 | 24 | | 0.696318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.035109 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.035105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.197333
|
||
|
||
Printed all double excitations greater than 0.032553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4375 %
|
||
|
||
Double Excitation Contribution : 2.5625 %
|
||
|
||
||T1||/||T2|| : 6.1663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.696350 |
|
||
| 3 6 | 1 1 | 24 | | 0.696393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.034843 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.034841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.197421
|
||
|
||
Printed all double excitations greater than 0.032016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.9644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8181 %
|
||
|
||
Double Excitation Contribution : 4.1819 %
|
||
|
||
||T1||/||T2|| : 4.7867
|
||
|
||
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 | 14 | | 0.691085 |
|
||
| 7 2 | 1 1 | 7 | | 0.691029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.048428 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.048431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.195773
|
||
|
||
Printed all double excitations greater than 0.040899
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7906958409 21.5159283198
|
||
2 0.8135058407 22.1366199887
|
||
3 1.4922136148 40.6051979965
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.101497772908402
|
||
@@ 8 2 -198.078687773091730
|
||
@@ 8 3 -197.399979998973578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2769 % / 0.5963 %
|
||
|
||
||T1||/||T2|| : 10.6545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.701243 |
|
||
| 3 6 | 1 1 | 24 | | 0.701237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.006289 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.006289 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.005229 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.005229 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006848 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.006848 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.015236 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.015236 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005903 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005535 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005903 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005534 |
|
||
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004380 |
|
||
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004381 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009046 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.007354 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.005950 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007354 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009046 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007601 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007600 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.009289 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007379 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014940 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004796 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009149 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007521 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007805 |
|
||
| 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | -0.003837 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007379 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004633 |
|
||
| 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | -0.003837 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004015 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004633 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.009289 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.003822 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004439 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.004958 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.004958 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | -0.003823 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.004439 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007521 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007805 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007710 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009149 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004094 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.004627 |
|
||
| 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | -0.004730 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015048 |
|
||
| 6 4 1 2 | 1 3 1 1 | 1 17 | (+) 3418 | 0.003860 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005384 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005146 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007271 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005087 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005415 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.004440 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005697 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004628 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004879 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004212 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.004969 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.003760 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007363 |
|
||
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.004815 |
|
||
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | -0.003965 |
|
||
| 5 5 2 7 | 4 12 1 1 | 18 52 | (+) 5325 | 0.003772 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.004094 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.004627 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | -0.004730 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015048 |
|
||
| 7 1 1 2 | 1 6 1 1 | 1 20 | (+) 6496 | 0.003860 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005384 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007271 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005086 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005146 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.004440 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005697 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004628 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005415 |
|
||
| 8 5 2 6 | 1 2 1 1 | 15 39 | (+) 7536 | 0.003772 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004212 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.004969 |
|
||
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | 0.003965 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004879 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.003760 |
|
||
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.004815 |
|
||
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.005950 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007710 |
|
||
| 8 5 1 5 | 2 4 1 1 | 2 44 | (-) 9978 | 0.003757 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004401 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011765 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007160 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004874 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005007 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.008928 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006956 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007516 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.016904 |
|
||
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | 0.004015 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.012308 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014940 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.014945 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004796 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (-) 10013 | 0.003781 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006174 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.004401 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.012308 |
|
||
| 8 6 1 6 | 1 3 2 1 | 4 57 | (-) 10461 | 0.003758 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007160 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004873 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005007 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.008928 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006956 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007516 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.006174 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.014946 |
|
||
| 3 6 6 6 | 2 3 1 1 | 25 57 | (-) 10482 | 0.003781 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.016905 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199125
|
||
|
||
|
||
Printed all double excitations greater than 0.003738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2975 % / 0.6459 %
|
||
|
||
||T1||/||T2|| : 10.2471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.702161 |
|
||
| 3 6 | 1 1 | 24 | | 0.702163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.006387 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006387 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.005302 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | 0.005302 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006958 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.006958 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.015519 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.015519 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.006286 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005928 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.006286 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.005928 |
|
||
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004435 |
|
||
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | 0.004435 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009273 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.007512 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.006203 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007512 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.009273 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007724 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007724 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011281 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.008797 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.015732 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.005453 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009319 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.008020 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.008091 |
|
||
| 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | -0.004073 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008797 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.005033 |
|
||
| 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | 0.004073 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.004727 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.005033 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.011281 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.004511 |
|
||
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004054 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005050 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005050 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | 0.004511 |
|
||
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | 0.004054 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.008020 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.008091 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007862 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.009319 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.004160 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.004731 |
|
||
| 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | -0.004808 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015338 |
|
||
| 6 4 1 2 | 1 3 1 1 | 1 17 | (+) 3418 | 0.003912 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.005440 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005148 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.007398 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005148 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.004675 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.004505 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.005772 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004675 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004928 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004367 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.004928 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.003900 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.007607 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005904 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | -0.004160 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.004731 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | 0.004807 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.015338 |
|
||
| 7 1 1 2 | 1 6 1 1 | 1 20 | (+) 6496 | -0.003912 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005440 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007398 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005148 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005148 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.004505 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005772 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004675 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.004675 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.004367 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004928 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.004928 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.005904 |
|
||
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.006203 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007862 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004444 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011943 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007250 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004922 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005083 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009055 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.007049 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007620 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.017312 |
|
||
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | 0.004727 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.014427 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015732 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.015601 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005453 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006243 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.004444 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.014427 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.007250 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.004922 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.005083 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.009055 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.007049 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007620 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.006243 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.015601 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.017312 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.011943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199054
|
||
|
||
|
||
Printed all double excitations greater than 0.003885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4602 % / 1.0049 %
|
||
|
||
||T1||/||T2|| : 8.2008
|
||
|
||
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 | 14 | | 0.699793 |
|
||
| 7 2 | 1 1 | 7 | | 0.699780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.024464 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.024466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198529
|
||
|
||
|
||
Printed all double excitations greater than 0.024209
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.8921936138035562
|
||
Iter. 1: Coupled cluster CCSD energy : -198.8921343022276744
|
||
Iter. 2: Coupled cluster CCSD energy : -198.8966814405337402
|
||
Iter. 3: Coupled cluster CCSD energy : -198.8968724646970827
|
||
Iter. 4: Coupled cluster CCSD energy : -198.8968894244107162
|
||
Iter. 5: Coupled cluster CCSD energy : -198.8969016668893346
|
||
Iter. 6: Coupled cluster CCSD energy : -198.8969005478374470
|
||
Iter. 7: Coupled cluster CCSD energy : -198.8969002824612460
|
||
Iter. 8: Coupled cluster CCSD energy : -198.8969002138249209
|
||
Iter. 9: Coupled cluster CCSD energy : -198.8969001979472182
|
||
Iter. 10: Coupled cluster CCSD energy : -198.8969001962126981
|
||
|
||
CCSD energy converged to within 0.10D-07 is -198.896900196213
|
||
Final 2-norm of the CC vector function: 1.16373130D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.4102714617
|
||
|
||
Total RSTAR energy: -198.8921936138
|
||
|
||
Total CCSD energy: -198.8969001962
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
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 1.0149992710 27.6195351353
|
||
2 1.1067917307 30.1173350247
|
||
3 1.2076952316 32.8630589545
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.881900925239535
|
||
@@ 1 2 -197.790108465504289
|
||
@@ 1 3 -197.689204964652106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3093 %
|
||
|
||
Double Excitation Contribution : 2.6907 %
|
||
|
||
||T1||/||T2|| : 6.0138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.691138 |
|
||
| 7 7 | 1 1 | 62 | | -0.691138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.036169 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.036169 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.043162 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.043162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.197291
|
||
|
||
Printed all double excitations greater than 0.032807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5630 %
|
||
|
||
Double Excitation Contribution : 3.4370 %
|
||
|
||
||T1||/||T2|| : 5.3005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.254574 |
|
||
| 6 6 | 1 1 | 55 | | 0.641960 |
|
||
| 7 7 | 1 1 | 62 | | 0.641960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.040274 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.057105 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.040274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.196533
|
||
|
||
Printed all double excitations greater than 0.037078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8235 %
|
||
|
||
Double Excitation Contribution : 3.1765 %
|
||
|
||
||T1||/||T2|| : 5.5210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.928828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.038039 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.042513 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.042513 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.051888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9330
|
||
|
||
Printed all single excitations greater than 0.196798
|
||
|
||
Printed all double excitations greater than 0.035645
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
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 0.9463566826 25.7516752894
|
||
2 0.9883505773 26.8943872928
|
||
3 1.1485600722 31.2539094118
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.950543513629100
|
||
@@ 1 2 -197.908549618920659
|
||
@@ 1 3 -197.748340124052930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2965 % / 0.3413 %
|
||
|
||
||T1||/||T2|| : 12.4819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.662931 |
|
||
| 7 7 | 1 1 | 62 | | 0.662931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.025156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
|
||
Printed all single excitations greater than 0.199361
|
||
|
||
|
||
Printed all double excitations greater than 0.015972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2015 % / 0.6102 %
|
||
|
||
||T1||/||T2|| : 11.0545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.690518 |
|
||
| 7 7 | 1 1 | 62 | | -0.690518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.032110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.199187
|
||
|
||
|
||
Printed all double excitations greater than 0.018019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2615 % / 0.7198 %
|
||
|
||
||T1||/||T2|| : 10.0449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.955258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.022047 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.022047 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.030869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.199016
|
||
|
||
|
||
Printed all double excitations greater than 0.019813
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.6183886974 16.8272124362
|
||
2 0.9417077376 25.6251710614
|
||
3 1.2080588180 32.8729526443
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.278511498806239
|
||
@@ 2 2 -197.955192458611606
|
||
@@ 2 3 -197.688841378232752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1028 %
|
||
|
||
Double Excitation Contribution : 2.8972 %
|
||
|
||
||T1||/||T2|| : 5.7893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.954524 |
|
||
| 5 6 | 2 1 | 39 | | -0.217310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.046440 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.047791 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.038173 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.041332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.197082
|
||
|
||
Printed all double excitations greater than 0.034042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9181 %
|
||
|
||
Double Excitation Contribution : 3.0819 %
|
||
|
||
||T1||/||T2|| : 5.6078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.211186 |
|
||
| 5 6 | 2 1 | 39 | | 0.944188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.054090 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.040880 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.041955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.196894
|
||
|
||
Printed all double excitations greater than 0.035111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3000 %
|
||
|
||
Double Excitation Contribution : 4.7000 %
|
||
|
||
||T1||/||T2|| : 4.5030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.963593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.053026 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.055553 |
|
||
| 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | -0.044615 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.063704 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.075481 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.045321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.195243
|
||
|
||
Printed all double excitations greater than 0.043359
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.5721561777 15.5691615807
|
||
2 0.8975654527 24.4239983857
|
||
3 1.1709933170 31.8643490572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.324744018469744
|
||
@@ 2 2 -197.999334743559189
|
||
@@ 2 3 -197.725906879174431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2311 % / 0.6477 %
|
||
|
||
||T1||/||T2|| : 10.6204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.937421 |
|
||
| 5 6 | 2 1 | 39 | | -0.301184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.025084 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.021131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199119
|
||
|
||
|
||
Printed all double excitations greater than 0.018749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2366 % / 0.7467 %
|
||
|
||
||T1||/||T2|| : 10.0349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.295671 |
|
||
| 5 6 | 2 1 | 39 | | 0.928561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.023012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.019832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3601 % / 1.0634 %
|
||
|
||
||T1||/||T2|| : 8.3216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.937594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.026502 |
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.027552 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.035377 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.036828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
|
||
Printed all single excitations greater than 0.198571
|
||
|
||
|
||
Printed all double excitations greater than 0.023862
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.6183886974 16.8272124362
|
||
2 0.9417077376 25.6251710614
|
||
3 1.2080588180 32.8729526443
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.278511498806267
|
||
@@ 3 2 -197.955192458611634
|
||
@@ 3 3 -197.688841378232752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1028 %
|
||
|
||
Double Excitation Contribution : 2.8972 %
|
||
|
||
||T1||/||T2|| : 5.7893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.954524 |
|
||
| 5 7 | 2 1 | 42 | | -0.217310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.046440 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.038173 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.047791 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.041332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.197082
|
||
|
||
Printed all double excitations greater than 0.034042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9181 %
|
||
|
||
Double Excitation Contribution : 3.0819 %
|
||
|
||
||T1||/||T2|| : 5.6078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.211186 |
|
||
| 5 7 | 2 1 | 42 | | 0.944188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.040880 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.054090 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.041955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.196894
|
||
|
||
Printed all double excitations greater than 0.035111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3000 %
|
||
|
||
Double Excitation Contribution : 4.7000 %
|
||
|
||
||T1||/||T2|| : 4.5030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.963593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.053026 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.055553 |
|
||
| 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | -0.044615 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.045321 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.063704 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.075481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.195243
|
||
|
||
Printed all double excitations greater than 0.043359
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.5721561777 15.5691615807
|
||
2 0.8975654527 24.4239983857
|
||
3 1.1709933170 31.8643490572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.324744018469772
|
||
@@ 3 2 -197.999334743559217
|
||
@@ 3 3 -197.725906879174431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2311 % / 0.6477 %
|
||
|
||
||T1||/||T2|| : 10.6204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.937421 |
|
||
| 5 7 | 2 1 | 42 | | -0.301184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.025084 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.021131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199119
|
||
|
||
|
||
Printed all double excitations greater than 0.018749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2366 % / 0.7467 %
|
||
|
||
||T1||/||T2|| : 10.0349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.295671 |
|
||
| 5 7 | 2 1 | 42 | | 0.928561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.023012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.019832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3601 % / 1.0634 %
|
||
|
||
||T1||/||T2|| : 8.3216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.937594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.026502 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.027552 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.035377 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.036828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
|
||
Printed all single excitations greater than 0.198571
|
||
|
||
|
||
Printed all double excitations greater than 0.023862
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
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 1.0120519967 27.5393357236
|
||
2 1.0149995689 27.6195432410
|
||
3 1.3020993676 35.4319261716
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.884848199477290
|
||
@@ 4 2 -197.881900627358959
|
||
@@ 4 3 -197.594800828600427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2324 %
|
||
|
||
Double Excitation Contribution : 2.7676 %
|
||
|
||
||T1||/||T2|| : 5.9273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.689226 |
|
||
| 7 6 | 1 1 | 24 | | 0.689226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.038035 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.038035 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.038035 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.038035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.197213
|
||
|
||
Printed all double excitations greater than 0.033272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8621 %
|
||
|
||
Double Excitation Contribution : 3.1379 %
|
||
|
||
||T1||/||T2|| : 5.5559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.689547 |
|
||
| 7 6 | 1 1 | 24 | | 0.689547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.045597 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.040519 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.040519 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196837
|
||
|
||
Printed all double excitations greater than 0.035428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0772 %
|
||
|
||
Double Excitation Contribution : 4.9228 %
|
||
|
||
||T1||/||T2|| : 4.3947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.684294 |
|
||
| 3 2 | 1 1 | 7 | | 0.684243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.053505 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.056699 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.045089 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.053510 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.045093 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.056703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.195015
|
||
|
||
Printed all double excitations greater than 0.044375
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
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 0.9883496536 26.8943621576
|
||
2 1.0120669897 27.5397437027
|
||
3 1.2910330534 35.1307964437
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.908550542623800
|
||
@@ 4 2 -197.884833206520028
|
||
@@ 4 3 -197.605867142818340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2014 % / 0.6103 %
|
||
|
||
||T1||/||T2|| : 11.0544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.690517 |
|
||
| 7 6 | 1 1 | 24 | | 0.690518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005684 |
|
||
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004669 |
|
||
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005381 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005423 |
|
||
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | -0.005014 |
|
||
| 8 1 6 2 | 3 6 1 1 | 40 20 | (-) 1066 | 0.003676 |
|
||
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005684 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005423 |
|
||
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | -0.005014 |
|
||
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005381 |
|
||
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.004566 |
|
||
| 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | -0.005112 |
|
||
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004548 |
|
||
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006076 |
|
||
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.004669 |
|
||
| 4 5 2 6 | 3 6 1 1 | 17 43 | (-) 2285 | 0.003676 |
|
||
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006076 |
|
||
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.004566 |
|
||
| 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | 0.005112 |
|
||
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004548 |
|
||
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.003939 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | 0.004272 |
|
||
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | 0.004071 |
|
||
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | 0.004071 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006147 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006147 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007864 |
|
||
| 4 5 1 5 | 2 4 1 1 | 2 44 | (-) 4509 | 0.003663 |
|
||
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004359 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.010220 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.011902 |
|
||
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004236 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004321 |
|
||
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010259 |
|
||
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.003802 |
|
||
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005861 |
|
||
| 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | -0.003889 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005593 |
|
||
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.009622 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | 0.006521 |
|
||
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | -0.009204 |
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017728 |
|
||
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.013829 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014388 |
|
||
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.003983 |
|
||
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004359 |
|
||
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.013829 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007864 |
|
||
| 4 6 1 6 | 1 3 2 1 | 4 57 | (-) 4992 | 0.003663 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004321 |
|
||
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010259 |
|
||
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.003802 |
|
||
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005861 |
|
||
| 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | 0.003889 |
|
||
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.003983 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005593 |
|
||
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.009622 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.006521 |
|
||
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009204 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.014388 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.017728 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.010220 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.011902 |
|
||
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004236 |
|
||
| 3 6 5 1 | 2 1 1 2 | 33 8 | (-) 5843 | -0.003724 |
|
||
| 7 2 1 5 | 1 2 2 1 | 8 33 | (-) 7168 | 0.003724 |
|
||
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | 0.003940 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | 0.003759 |
|
||
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | 0.003940 |
|
||
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004420 |
|
||
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004420 |
|
||
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.005476 |
|
||
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | -0.006285 |
|
||
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | 0.004827 |
|
||
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006585 |
|
||
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.005476 |
|
||
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | -0.006285 |
|
||
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | 0.004827 |
|
||
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.006778 |
|
||
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006585 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.004500 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.012747 |
|
||
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.014025 |
|
||
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004276 |
|
||
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.010135 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008236 |
|
||
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004843 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.004500 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.012747 |
|
||
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.014025 |
|
||
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004276 |
|
||
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.007260 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006532 |
|
||
| 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.003797 |
|
||
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.006778 |
|
||
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.007260 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006532 |
|
||
| 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.003797 |
|
||
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.010135 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008236 |
|
||
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004843 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.005269 |
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | -0.003838 |
|
||
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004168 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.005269 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | -0.003838 |
|
||
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199187
|
||
|
||
|
||
Printed all double excitations greater than 0.003604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0429 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2154 % / 0.7417 %
|
||
|
||
||T1||/||T2|| : 10.1727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.695793 |
|
||
| 7 6 | 1 1 | 24 | | 0.695792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021601 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.021601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199041
|
||
|
||
|
||
Printed all double excitations greater than 0.019566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3827 % / 1.0938 %
|
||
|
||
||T1||/||T2|| : 8.1687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.689899 |
|
||
| 3 2 | 1 1 | 7 | | 0.689845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.028206 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.028208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198518
|
||
|
||
|
||
Printed all double excitations greater than 0.024302
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
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 0.8113880378 22.0789916393
|
||
2 0.8588828951 23.3713924503
|
||
3 1.0777479768 29.3270142791
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.085512158435108
|
||
@@ 5 2 -198.038017301098165
|
||
@@ 5 3 -197.819152219378566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0913 %
|
||
|
||
Double Excitation Contribution : 2.9087 %
|
||
|
||
||T1||/||T2|| : 5.7775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.695022 |
|
||
| 3 7 | 1 1 | 63 | | 0.695022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.053366 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.042292 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.053366 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.042292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.197070
|
||
|
||
Printed all double excitations greater than 0.034110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8508 %
|
||
|
||
Double Excitation Contribution : 3.1492 %
|
||
|
||
||T1||/||T2|| : 5.5457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.686919 |
|
||
| 3 7 | 1 1 | 63 | | 0.686919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.052468 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.037185 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.039477 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.037185 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.052468 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.039477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.196826
|
||
|
||
Printed all double excitations greater than 0.035492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6698 %
|
||
|
||
Double Excitation Contribution : 3.3302 %
|
||
|
||
||T1||/||T2|| : 5.3878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.959488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.047447 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.071235 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.048846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.196642
|
||
|
||
Printed all double excitations greater than 0.036498
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
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 0.7599652452 20.6797062720
|
||
2 0.7921493621 21.5554806437
|
||
3 1.0183887123 27.7117665257
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.136934951062102
|
||
@@ 5 2 -198.104750834113787
|
||
@@ 5 3 -197.878511483904504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2523 % / 0.4975 %
|
||
|
||
||T1||/||T2|| : 11.5052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.694626 |
|
||
| 3 7 | 1 1 | 63 | | 0.694626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.018744 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.018744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199249
|
||
|
||
|
||
Printed all double excitations greater than 0.017318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2210 % / 0.6400 %
|
||
|
||
||T1||/||T2|| : 10.7306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.700872 |
|
||
| 3 7 | 1 1 | 63 | | -0.700872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.019487 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019340 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.019487 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.019340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199137
|
||
|
||
|
||
Printed all double excitations greater than 0.018558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2475 % / 0.6478 %
|
||
|
||
||T1||/||T2|| : 10.5208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.935068 |
|
||
| 5 1 | 2 2 | 16 | | -0.300633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.022879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199103
|
||
|
||
|
||
Printed all double excitations greater than 0.018925
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.7087029765 19.2847889854
|
||
2 0.8830009421 24.0276778933
|
||
3 1.1044057878 30.0524102143
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.188197219672787
|
||
@@ 6 2 -198.013899254111692
|
||
@@ 6 3 -197.792494408459049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8716 %
|
||
|
||
Double Excitation Contribution : 3.1284 %
|
||
|
||
||T1||/||T2|| : 5.5647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.974074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.041581 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.044071 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.043252 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.036186 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.061059 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.044007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196847
|
||
|
||
Printed all double excitations greater than 0.035374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6152 %
|
||
|
||
Double Excitation Contribution : 3.3848 %
|
||
|
||
||T1||/||T2|| : 5.3427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.964425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.039531 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.064330 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.048528 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.041946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.196586
|
||
|
||
Printed all double excitations greater than 0.036795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1707 %
|
||
|
||
Double Excitation Contribution : 4.8293 %
|
||
|
||
||T1||/||T2|| : 4.4392
|
||
|
||
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 | 15 | | 0.924013 |
|
||
| 5 2 | 2 1 | 16 | | -0.260135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.074951 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.048428 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.074319 |
|
||
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.047725 |
|
||
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.047911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.195111
|
||
|
||
Printed all double excitations greater than 0.043951
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.6898828158 18.7726663615
|
||
2 0.8731113327 23.7585679335
|
||
3 1.0646340904 28.9701672762
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.207017380379966
|
||
@@ 6 2 -198.023788863464461
|
||
@@ 6 3 -197.832266105837363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0716 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2550 % / 0.6734 %
|
||
|
||
||T1||/||T2|| : 10.3303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.987315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.020876 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.023087 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.026733 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.022744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2415 % / 0.7504 %
|
||
|
||
||T1||/||T2|| : 9.9912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.976904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.019928 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.029182 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.024897 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.021756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.199006
|
||
|
||
|
||
Printed all double excitations greater than 0.019918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5734 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3368 % / 1.0898 %
|
||
|
||
||T1||/||T2|| : 8.3125
|
||
|
||
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 | 15 | | 0.902540 |
|
||
| 5 2 | 2 1 | 16 | | -0.350614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.037963 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.026620 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.024265 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.034914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198568
|
||
|
||
|
||
Printed all double excitations greater than 0.023888
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.7087029765 19.2847889854
|
||
2 0.8830009421 24.0276778933
|
||
3 1.1044057878 30.0524102143
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.188197219672787
|
||
@@ 7 2 -198.013899254111720
|
||
@@ 7 3 -197.792494408459049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8716 %
|
||
|
||
Double Excitation Contribution : 3.1284 %
|
||
|
||
||T1||/||T2|| : 5.5647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.974074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.041581 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.044071 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.036186 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.043252 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.044007 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.061059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196847
|
||
|
||
Printed all double excitations greater than 0.035374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6152 %
|
||
|
||
Double Excitation Contribution : 3.3848 %
|
||
|
||
||T1||/||T2|| : 5.3427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.964425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.039531 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.041946 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.048528 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.064330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.196586
|
||
|
||
Printed all double excitations greater than 0.036795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1707 %
|
||
|
||
Double Excitation Contribution : 4.8293 %
|
||
|
||
||T1||/||T2|| : 4.4392
|
||
|
||
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 | 18 | | 0.924013 |
|
||
| 5 3 | 2 1 | 19 | | -0.260135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.074951 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.074319 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.048428 |
|
||
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.047725 |
|
||
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.047911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.195111
|
||
|
||
Printed all double excitations greater than 0.043951
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.6898828158 18.7726663615
|
||
2 0.8731113327 23.7585679335
|
||
3 1.0646340904 28.9701672762
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.207017380379966
|
||
@@ 7 2 -198.023788863464461
|
||
@@ 7 3 -197.832266105837363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0716 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2550 % / 0.6734 %
|
||
|
||
||T1||/||T2|| : 10.3303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.987315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.020876 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.023087 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.022744 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.026733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2415 % / 0.7504 %
|
||
|
||
||T1||/||T2|| : 9.9912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.976904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.019928 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.021756 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.024897 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.029182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.199006
|
||
|
||
|
||
Printed all double excitations greater than 0.019918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5734 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3368 % / 1.0898 %
|
||
|
||
||T1||/||T2|| : 8.3125
|
||
|
||
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 | 18 | | 0.902540 |
|
||
| 5 3 | 2 1 | 19 | | -0.350614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.037963 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.026620 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.034914 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.024265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198568
|
||
|
||
|
||
Printed all double excitations greater than 0.023888
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
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 0.8113880636 22.0789923415
|
||
2 0.8134376154 22.1347634832
|
||
3 1.5071661716 41.0120777637
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.085512132631919
|
||
@@ 8 2 -198.083462580824204
|
||
@@ 8 3 -197.389734024612608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0912 %
|
||
|
||
Double Excitation Contribution : 2.9088 %
|
||
|
||
||T1||/||T2|| : 5.7774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.695022 |
|
||
| 3 6 | 1 1 | 24 | | 0.695022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.039366 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.039366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.197070
|
||
|
||
Printed all double excitations greater than 0.034110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2315 %
|
||
|
||
Double Excitation Contribution : 2.7685 %
|
||
|
||
||T1||/||T2|| : 5.9262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.695297 |
|
||
| 3 6 | 1 1 | 24 | | 0.695297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.038743 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.038743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.197212
|
||
|
||
Printed all double excitations greater than 0.033278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1815 %
|
||
|
||
Double Excitation Contribution : 4.8185 %
|
||
|
||
||T1||/||T2|| : 4.4445
|
||
|
||
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 | 14 | | 0.688367 |
|
||
| 7 2 | 1 1 | 7 | | 0.688317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.052918 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.052922 |
|
||
| 2 7 6 6 | 3 7 1 1 | 58 30 | 2059 | -0.051687 |
|
||
| 1 6 5 7 | 6 4 1 1 | 48 34 | 2325 | -0.051691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195122
|
||
|
||
Printed all double excitations greater than 0.043902
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
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 0.7921497437 21.5554910271
|
||
2 0.8147662323 22.1709169886
|
||
3 1.4942215896 40.6598377693
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.104750452531789
|
||
@@ 8 2 -198.082133963904937
|
||
@@ 8 3 -197.402678606618423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2210 % / 0.6400 %
|
||
|
||
||T1||/||T2|| : 10.7307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.700872 |
|
||
| 3 6 | 1 1 | 24 | | 0.700873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018826 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199137
|
||
|
||
|
||
Printed all double excitations greater than 0.018558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0577 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2431 % / 0.6991 %
|
||
|
||
||T1||/||T2|| : 10.2532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.701790 |
|
||
| 3 6 | 1 1 | 24 | | 0.701790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005989 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.005989 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | -0.005199 |
|
||
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | 0.005199 |
|
||
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | 0.006877 |
|
||
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.006877 |
|
||
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.015004 |
|
||
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.015004 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005606 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005378 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.005606 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.005378 |
|
||
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004417 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.004613 |
|
||
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | 0.004417 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.004613 |
|
||
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008151 |
|
||
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.005918 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.005918 |
|
||
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.008151 |
|
||
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007076 |
|
||
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007076 |
|
||
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011242 |
|
||
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.006886 |
|
||
| 1 7 5 6 | 13 7 1 1 | 55 30 | (-) 2056 | 0.004004 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.013269 |
|
||
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.004850 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008679 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.007019 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.007035 |
|
||
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.006886 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.005064 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.004555 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.005064 |
|
||
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.011242 |
|
||
| 7 6 3 7 | 3 4 1 1 | 38 34 | (-) 2315 | -0.004004 |
|
||
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.005144 |
|
||
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005144 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007019 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007035 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007269 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.008679 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.005040 |
|
||
| 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | -0.003991 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.013651 |
|
||
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.005918 |
|
||
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005399 |
|
||
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.006096 |
|
||
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005399 |
|
||
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.004974 |
|
||
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.005852 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.006021 |
|
||
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | 0.005094 |
|
||
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004974 |
|
||
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005481 |
|
||
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.005608 |
|
||
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005481 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.005277 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | -0.010508 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.009286 |
|
||
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | -0.003903 |
|
||
| 5 5 2 7 | 4 12 1 1 | 18 52 | (+) 5325 | -0.003903 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.005040 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | 0.003991 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.013651 |
|
||
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005918 |
|
||
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006096 |
|
||
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005399 |
|
||
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005399 |
|
||
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.005852 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.006021 |
|
||
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | -0.005094 |
|
||
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004974 |
|
||
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.004974 |
|
||
| 8 5 2 6 | 1 2 1 1 | 15 39 | (+) 7536 | 0.003903 |
|
||
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.005608 |
|
||
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005481 |
|
||
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.003903 |
|
||
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.005481 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.009286 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007269 |
|
||
| 8 5 1 5 | 2 4 1 1 | 2 44 | (-) 9978 | 0.003941 |
|
||
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004963 |
|
||
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011502 |
|
||
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.008194 |
|
||
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.005589 |
|
||
| 6 5 3 5 | 4 4 1 1 | 17 44 | (-) 9993 | -0.004004 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004394 |
|
||
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.010339 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.005899 |
|
||
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.006954 |
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019130 |
|
||
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | 0.004555 |
|
||
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015858 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.013269 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016106 |
|
||
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004850 |
|
||
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005243 |
|
||
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.004963 |
|
||
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.015858 |
|
||
| 8 6 1 6 | 1 3 2 1 | 4 57 | (-) 10461 | -0.003941 |
|
||
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.008194 |
|
||
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.005589 |
|
||
| 7 6 2 6 | 6 3 1 1 | 12 57 | (-) 10469 | -0.004004 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.004394 |
|
||
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.010339 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.005899 |
|
||
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.006954 |
|
||
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.005243 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.016107 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.019130 |
|
||
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.011502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199056
|
||
|
||
|
||
Printed all double excitations greater than 0.003883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3720 % / 1.1869 %
|
||
|
||
||T1||/||T2|| : 7.9466
|
||
|
||
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 | 14 | | 0.699023 |
|
||
| 7 2 | 1 1 | 7 | | 0.699004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.027280 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.027281 |
|
||
| 2 7 6 6 | 3 7 1 1 | 58 30 | (-) 2059 | -0.026611 |
|
||
| 1 6 5 7 | 6 4 1 1 | 48 34 | (-) 2325 | -0.026612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198435
|
||
|
||
|
||
Printed all double excitations greater than 0.024971
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.8969001962126981
|
||
Iter. 1: Coupled cluster CC3 energy : -198.9075495607582695
|
||
Iter. 2: Coupled cluster CC3 energy : -198.9073465324442509
|
||
Iter. 3: Coupled cluster CC3 energy : -198.9074774367954603
|
||
Iter. 4: Coupled cluster CC3 energy : -198.9074953376488395
|
||
Iter. 5: Coupled cluster CC3 energy : -198.9074913633353674
|
||
Iter. 6: Coupled cluster CC3 energy : -198.9074915377570676
|
||
Iter. 7: Coupled cluster CC3 energy : -198.9074915625328117
|
||
Iter. 8: Coupled cluster CC3 energy : -198.9074915394519394
|
||
Iter. 9: Coupled cluster CC3 energy : -198.9074915389019793
|
||
|
||
CC3 energy converged to within 0.10D-07 is -198.907491538902
|
||
Final 2-norm of the CC vector function: 9.32401941D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.4102714617
|
||
|
||
Total RSTAR energy: -198.8969001962
|
||
|
||
Total CC3 energy: -198.9074915389
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
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= 1.207695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0165208271 27.6609387832
|
||
2 1.1072414440 30.1295723466
|
||
3 1.2077054157 32.8633360789
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.890970711819875
|
||
@@ 1 2 -197.800250094875878
|
||
@@ 1 3 -197.699786123207076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6986 %
|
||
|
||
Double Excitation Contribution : 3.3014 %
|
||
|
||
||T1||/||T2|| : 5.4120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.688819 |
|
||
| 7 7 | 1 1 | 62 | | -0.688819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.039281 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.039281 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.049114 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.049114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196671
|
||
|
||
Printed all double excitations greater than 0.036340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3237 %
|
||
|
||
Double Excitation Contribution : 4.6763 %
|
||
|
||
||T1||/||T2|| : 4.5149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.250540 |
|
||
| 6 6 | 1 1 | 55 | | 0.638133 |
|
||
| 7 7 | 1 1 | 62 | | 0.638133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047130 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.068454 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.047130 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.048714 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.048714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
Printed all single excitations greater than 0.195268
|
||
|
||
Printed all double excitations greater than 0.043249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0413 %
|
||
|
||
Double Excitation Contribution : 3.9587 %
|
||
|
||
||T1||/||T2|| : 4.9255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.925854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.042424 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.050988 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.050988 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.056438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9313
|
||
|
||
Printed all single excitations greater than 0.196001
|
||
|
||
Printed all double excitations greater than 0.039793
|
||
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= 1.207705
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.016521 27.660939
|
||
2 1.107241 30.129573
|
||
3 1.207705 32.863337
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.699786104682914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6986 %
|
||
|
||
Double Excitation Contribution : 3.3014 %
|
||
|
||
||T1||/||T2|| : 5.4120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.688819 |
|
||
| 7 7 | 1 1 | 62 | | -0.688819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.039281 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.039281 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.049114 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.049114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196671
|
||
|
||
Printed all double excitations greater than 0.036340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3237 %
|
||
|
||
Double Excitation Contribution : 4.6763 %
|
||
|
||
||T1||/||T2|| : 4.5149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.250540 |
|
||
| 6 6 | 1 1 | 55 | | 0.638133 |
|
||
| 7 7 | 1 1 | 62 | | 0.638133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047130 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.068454 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.047130 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.048714 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.048714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
Printed all single excitations greater than 0.195268
|
||
|
||
Printed all double excitations greater than 0.043249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0413 %
|
||
|
||
Double Excitation Contribution : 3.9587 %
|
||
|
||
||T1||/||T2|| : 4.9255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.925854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.042424 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.050988 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.050988 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | -0.056438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9313
|
||
|
||
Printed all single excitations greater than 0.196001
|
||
|
||
Printed all double excitations greater than 0.039793
|
||
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= 1.107241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.016430 27.658456
|
||
2 1.107133 30.126610
|
||
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= 1.107133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.016429 27.658451
|
||
2 1.107132 30.126604
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.800359175305687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7151 %
|
||
|
||
Double Excitation Contribution : 3.2849 %
|
||
|
||
||T1||/||T2|| : 5.4260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.688878 |
|
||
| 7 7 | 1 1 | 62 | | -0.688878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.039200 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.039200 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.048938 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.048938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196688
|
||
|
||
Printed all double excitations greater than 0.036249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3628 %
|
||
|
||
Double Excitation Contribution : 4.6372 %
|
||
|
||
||T1||/||T2|| : 4.5348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.250469 |
|
||
| 6 6 | 1 1 | 55 | | 0.638332 |
|
||
| 7 7 | 1 1 | 62 | | 0.638332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.046936 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.068121 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.046936 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.048177 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.048177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
Printed all single excitations greater than 0.195308
|
||
|
||
Printed all double excitations greater than 0.043068
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.016429
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.016352 27.656349
|
||
|
||
Converged root to diff. 0.000077 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.891139369909411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7292 %
|
||
|
||
Double Excitation Contribution : 3.2708 %
|
||
|
||
||T1||/||T2|| : 5.4382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.688932 |
|
||
| 7 7 | 1 1 | 62 | | -0.688932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.039127 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.039127 |
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.048793 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.048793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.196702
|
||
|
||
Printed all double excitations greater than 0.036171
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
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= 1.148560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9493671974 25.8335955642
|
||
2 0.9906325403 26.9564826637
|
||
3 1.1496536898 31.2836682616
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.958124341524098
|
||
@@ 1 2 -197.916858998649104
|
||
@@ 1 3 -197.757837849099957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3615 % / 0.3922 %
|
||
|
||
||T1||/||T2|| : 11.4748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.662436 |
|
||
| 7 7 | 1 1 | 62 | | 0.662436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.029329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.199245
|
||
|
||
|
||
Printed all double excitations greater than 0.017364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2395 % / 0.7274 %
|
||
|
||
||T1||/||T2|| : 10.1204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.689755 |
|
||
| 7 7 | 1 1 | 62 | | -0.689755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.037196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.199031
|
||
|
||
|
||
Printed all double excitations greater than 0.019666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3257 % / 0.8797 %
|
||
|
||
||T1||/||T2|| : 9.0533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.954880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.026041 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.026041 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.033947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021958
|
||
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= 1.149654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.949369 25.833656
|
||
2 0.990635 26.956547
|
||
3 1.149656 31.283740
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.757835197441437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3615 % / 0.3922 %
|
||
|
||
||T1||/||T2|| : 11.4748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.662436 |
|
||
| 7 7 | 1 1 | 62 | | 0.662436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.029329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.199245
|
||
|
||
|
||
Printed all double excitations greater than 0.017364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2395 % / 0.7274 %
|
||
|
||
||T1||/||T2|| : 10.1204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.689755 |
|
||
| 7 7 | 1 1 | 62 | | -0.689755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.037196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.199031
|
||
|
||
|
||
Printed all double excitations greater than 0.019666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3257 % / 0.8797 %
|
||
|
||
||T1||/||T2|| : 9.0533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.954880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.026041 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.026041 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.033947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021958
|
||
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= 0.990635
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.949175 25.828366
|
||
2 0.990461 26.951807
|
||
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= 0.990461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.949175 25.828357
|
||
2 0.990460 26.951797
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.917031179942398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3589 % / 0.3905 %
|
||
|
||
||T1||/||T2|| : 11.5082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.662467 |
|
||
| 7 7 | 1 1 | 62 | | 0.662467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.029148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.199249
|
||
|
||
|
||
Printed all double excitations greater than 0.017314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2382 % / 0.7229 %
|
||
|
||
||T1||/||T2|| : 10.1513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.689790 |
|
||
| 7 7 | 1 1 | 62 | | -0.689790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.036982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.199037
|
||
|
||
|
||
Printed all double excitations greater than 0.019607
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.949175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.949132 25.827186
|
||
|
||
Converged root to diff. 0.000043 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.958359870376029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3583 % / 0.3901 %
|
||
|
||
||T1||/||T2|| : 11.5162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.662474 |
|
||
| 7 7 | 1 1 | 62 | | 0.662474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.029109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.199250
|
||
|
||
|
||
Printed all double excitations greater than 0.017302
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 1.208059
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6204627461 16.8836501734
|
||
2 0.9408189696 25.6009864542
|
||
3 1.2077375590 32.8642107426
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.287028792752210
|
||
@@ 2 2 -197.966672569286203
|
||
@@ 2 3 -197.699753979906518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4847 %
|
||
|
||
Double Excitation Contribution : 3.5153 %
|
||
|
||
||T1||/||T2|| : 5.2390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.950436 |
|
||
| 5 6 | 2 1 | 39 | | -0.220249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.052540 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.056432 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.046847 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.044707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196453
|
||
|
||
Printed all double excitations greater than 0.037498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1966 %
|
||
|
||
Double Excitation Contribution : 3.8034 %
|
||
|
||
||T1||/||T2|| : 5.0291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.214573 |
|
||
| 5 6 | 2 1 | 39 | | 0.939606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.067466 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.052745 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.045408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.196160
|
||
|
||
Printed all double excitations greater than 0.039005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7198 %
|
||
|
||
Double Excitation Contribution : 6.2802 %
|
||
|
||
||T1||/||T2|| : 3.8630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.956199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.059074 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.064925 |
|
||
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | -0.051889 |
|
||
| 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | -0.051575 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.084846 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.087211 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.066169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.193618
|
||
|
||
Printed all double excitations greater than 0.050121
|
||
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= 1.207738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620462 16.883635
|
||
2 0.940819 25.600986
|
||
3 1.207737 32.864198
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.699754440943707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4847 %
|
||
|
||
Double Excitation Contribution : 3.5153 %
|
||
|
||
||T1||/||T2|| : 5.2390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.950436 |
|
||
| 5 6 | 2 1 | 39 | | -0.220248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.052540 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.056433 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.046847 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.044707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196453
|
||
|
||
Printed all double excitations greater than 0.037498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1966 %
|
||
|
||
Double Excitation Contribution : 3.8034 %
|
||
|
||
||T1||/||T2|| : 5.0291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.214571 |
|
||
| 5 6 | 2 1 | 39 | | 0.939607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.067466 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.052745 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.045408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.196160
|
||
|
||
Printed all double excitations greater than 0.039005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7198 %
|
||
|
||
Double Excitation Contribution : 6.2802 %
|
||
|
||
||T1||/||T2|| : 3.8630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.956199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.059074 |
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.064925 |
|
||
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | -0.051889 |
|
||
| 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | -0.051575 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.084846 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.087211 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.066169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.193618
|
||
|
||
Printed all double excitations greater than 0.050121
|
||
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= 0.940819
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620154 16.875241
|
||
2 0.940915 25.603591
|
||
|
||
Converged root to diff. -0.000096 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.966576870434778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5285 %
|
||
|
||
Double Excitation Contribution : 3.4715 %
|
||
|
||
||T1||/||T2|| : 5.2732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.950835 |
|
||
| 5 6 | 2 1 | 39 | | -0.219611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.052142 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.055717 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.046107 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.044559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.196498
|
||
|
||
Printed all double excitations greater than 0.037264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2483 %
|
||
|
||
Double Excitation Contribution : 3.7517 %
|
||
|
||
||T1||/||T2|| : 5.0650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.213547 |
|
||
| 5 6 | 2 1 | 39 | | 0.940116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.066345 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.051704 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.045306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.196212
|
||
|
||
Printed all double excitations greater than 0.038739
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.620154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619868 16.867456
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619867 16.867447
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.287624248631232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5733 %
|
||
|
||
Double Excitation Contribution : 3.4267 %
|
||
|
||
||T1||/||T2|| : 5.3087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.951218 |
|
||
| 5 6 | 2 1 | 39 | | -0.219065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051725 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.054989 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.045357 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.044399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.196543
|
||
|
||
Printed all double excitations greater than 0.037023
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 1.170993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5743994064 15.6302029368
|
||
2 0.8970575930 24.4101788208
|
||
3 1.1708300669 31.8599067946
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.333092132527781
|
||
@@ 2 2 -198.010433945929123
|
||
@@ 2 3 -197.736661472016010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2809 % / 0.7824 %
|
||
|
||
||T1||/||T2|| : 9.6458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.934655 |
|
||
| 5 6 | 2 1 | 39 | | -0.305897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.029662 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.020965 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198934
|
||
|
||
|
||
Printed all double excitations greater than 0.020624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2980 % / 0.9335 %
|
||
|
||
||T1||/||T2|| : 8.9556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.301683 |
|
||
| 5 6 | 2 1 | 39 | | 0.925177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.023873 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.022576 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198765
|
||
|
||
|
||
Printed all double excitations greater than 0.022195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4963 % / 1.4995 %
|
||
|
||
||T1||/||T2|| : 7.0074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.937313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.031669 |
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.031908 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.050685 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.042436 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.034114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
|
||
Printed all single excitations greater than 0.197994
|
||
|
||
|
||
Printed all double excitations greater than 0.028255
|
||
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= 1.170830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574399 15.630192
|
||
2 0.897057 24.410173
|
||
3 1.170830 31.859893
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.736661969877474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2809 % / 0.7824 %
|
||
|
||
||T1||/||T2|| : 9.6458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.934655 |
|
||
| 5 6 | 2 1 | 39 | | -0.305896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.029662 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.020965 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198934
|
||
|
||
|
||
Printed all double excitations greater than 0.020624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2980 % / 0.9335 %
|
||
|
||
||T1||/||T2|| : 8.9556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.301682 |
|
||
| 5 6 | 2 1 | 39 | | 0.925177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.023873 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.022576 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198765
|
||
|
||
|
||
Printed all double excitations greater than 0.022195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4963 % / 1.4995 %
|
||
|
||
||T1||/||T2|| : 7.0074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.937313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.031669 |
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.031908 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.050685 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.042436 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.034114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
|
||
Printed all single excitations greater than 0.197994
|
||
|
||
|
||
Printed all double excitations greater than 0.028255
|
||
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= 0.897057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574120 15.622613
|
||
2 0.897082 24.410842
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.010409559689577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2774 % / 0.7731 %
|
||
|
||
||T1||/||T2|| : 9.7052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.935019 |
|
||
| 5 6 | 2 1 | 39 | | -0.305084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.029309 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.020656 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198947
|
||
|
||
|
||
Printed all double excitations greater than 0.020499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2934 % / 0.9202 %
|
||
|
||
||T1||/||T2|| : 9.0224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.300455 |
|
||
| 5 6 | 2 1 | 39 | | 0.925683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.023393 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.022076 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.028919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198783
|
||
|
||
|
||
Printed all double excitations greater than 0.022032
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.574120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573874 15.615907
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573874 15.615896
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.333617920954055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2739 % / 0.7635 %
|
||
|
||
||T1||/||T2|| : 9.7669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.935374 |
|
||
| 5 6 | 2 1 | 39 | | -0.304303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.028929 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.020371
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 1.208059
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6204627461 16.8836501734
|
||
2 0.9408189696 25.6009864542
|
||
3 1.2077375590 32.8642107426
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.287028792752210
|
||
@@ 3 2 -197.966672569286175
|
||
@@ 3 3 -197.699753979906546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4847 %
|
||
|
||
Double Excitation Contribution : 3.5153 %
|
||
|
||
||T1||/||T2|| : 5.2390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.950436 |
|
||
| 5 7 | 2 1 | 42 | | -0.220249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.052540 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.046847 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.056432 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.044707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196453
|
||
|
||
Printed all double excitations greater than 0.037498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1966 %
|
||
|
||
Double Excitation Contribution : 3.8034 %
|
||
|
||
||T1||/||T2|| : 5.0291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.214573 |
|
||
| 5 7 | 2 1 | 42 | | 0.939606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.052745 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.067466 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.045408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.196160
|
||
|
||
Printed all double excitations greater than 0.039005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7198 %
|
||
|
||
Double Excitation Contribution : 6.2802 %
|
||
|
||
||T1||/||T2|| : 3.8630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.956199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.059074 |
|
||
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | -0.051889 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.064925 |
|
||
| 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | -0.051575 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.066169 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.084846 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.087211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.193618
|
||
|
||
Printed all double excitations greater than 0.050121
|
||
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= 1.207738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620462 16.883635
|
||
2 0.940819 25.600986
|
||
3 1.207737 32.864198
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.699754440943735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4847 %
|
||
|
||
Double Excitation Contribution : 3.5153 %
|
||
|
||
||T1||/||T2|| : 5.2390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.950436 |
|
||
| 5 7 | 2 1 | 42 | | -0.220248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.052540 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.046847 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.056433 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.044707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196453
|
||
|
||
Printed all double excitations greater than 0.037498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1966 %
|
||
|
||
Double Excitation Contribution : 3.8034 %
|
||
|
||
||T1||/||T2|| : 5.0291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.214571 |
|
||
| 5 7 | 2 1 | 42 | | 0.939607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.052745 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.067466 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.045408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.196160
|
||
|
||
Printed all double excitations greater than 0.039005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7198 %
|
||
|
||
Double Excitation Contribution : 6.2802 %
|
||
|
||
||T1||/||T2|| : 3.8630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.956199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.059074 |
|
||
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | -0.051889 |
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.064925 |
|
||
| 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | -0.051575 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.066169 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.084846 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.087211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.193618
|
||
|
||
Printed all double excitations greater than 0.050121
|
||
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= 0.940819
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620154 16.875241
|
||
2 0.940915 25.603591
|
||
|
||
Converged root to diff. -0.000096 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.966576870434778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5285 %
|
||
|
||
Double Excitation Contribution : 3.4715 %
|
||
|
||
||T1||/||T2|| : 5.2732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.950835 |
|
||
| 5 7 | 2 1 | 42 | | -0.219611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.052142 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.046107 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.055717 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.044559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.196498
|
||
|
||
Printed all double excitations greater than 0.037264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2483 %
|
||
|
||
Double Excitation Contribution : 3.7517 %
|
||
|
||
||T1||/||T2|| : 5.0650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.213547 |
|
||
| 5 7 | 2 1 | 42 | | 0.940116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.051704 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.066345 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.045306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.196212
|
||
|
||
Printed all double excitations greater than 0.038739
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.620154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619868 16.867456
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619867 16.867447
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.287624248631232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5733 %
|
||
|
||
Double Excitation Contribution : 3.4267 %
|
||
|
||
||T1||/||T2|| : 5.3087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.951218 |
|
||
| 5 7 | 2 1 | 42 | | -0.219065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051725 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.045357 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.054989 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.044399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.196543
|
||
|
||
Printed all double excitations greater than 0.037023
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 1.170993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5743994064 15.6302029368
|
||
2 0.8970575930 24.4101788208
|
||
3 1.1708300669 31.8599067946
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.333092132527781
|
||
@@ 3 2 -198.010433945929123
|
||
@@ 3 3 -197.736661472016038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2809 % / 0.7824 %
|
||
|
||
||T1||/||T2|| : 9.6458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.934655 |
|
||
| 5 7 | 2 1 | 42 | | -0.305897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.020965 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.029662 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198934
|
||
|
||
|
||
Printed all double excitations greater than 0.020624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2980 % / 0.9335 %
|
||
|
||
||T1||/||T2|| : 8.9556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.301683 |
|
||
| 5 7 | 2 1 | 42 | | 0.925177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029475 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.023873 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.022576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198765
|
||
|
||
|
||
Printed all double excitations greater than 0.022195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4963 % / 1.4995 %
|
||
|
||
||T1||/||T2|| : 7.0074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.937313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.031669 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.031908 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.034114 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.050685 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.042436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
|
||
Printed all single excitations greater than 0.197994
|
||
|
||
|
||
Printed all double excitations greater than 0.028255
|
||
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= 1.170830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574399 15.630192
|
||
2 0.897057 24.410173
|
||
3 1.170830 31.859893
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.736661969877503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2809 % / 0.7824 %
|
||
|
||
||T1||/||T2|| : 9.6458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.934655 |
|
||
| 5 7 | 2 1 | 42 | | -0.305896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.020965 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.029662 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198934
|
||
|
||
|
||
Printed all double excitations greater than 0.020624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2980 % / 0.9335 %
|
||
|
||
||T1||/||T2|| : 8.9556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.301682 |
|
||
| 5 7 | 2 1 | 42 | | 0.925177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029475 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.023873 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.022576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198765
|
||
|
||
|
||
Printed all double excitations greater than 0.022195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4963 % / 1.4995 %
|
||
|
||
||T1||/||T2|| : 7.0074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.937313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.031669 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.031908 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.034114 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.050685 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.042436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
|
||
Printed all single excitations greater than 0.197994
|
||
|
||
|
||
Printed all double excitations greater than 0.028255
|
||
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= 0.897057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574120 15.622613
|
||
2 0.897082 24.410842
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.010409559689577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2774 % / 0.7731 %
|
||
|
||
||T1||/||T2|| : 9.7052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.935019 |
|
||
| 5 7 | 2 1 | 42 | | -0.305084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.020656 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.029309 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198947
|
||
|
||
|
||
Printed all double excitations greater than 0.020499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2934 % / 0.9202 %
|
||
|
||
||T1||/||T2|| : 9.0224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.300455 |
|
||
| 5 7 | 2 1 | 42 | | 0.925683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.028919 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.023393 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.022076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198783
|
||
|
||
|
||
Printed all double excitations greater than 0.022032
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.574120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573874 15.615907
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573874 15.615896
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.333617920954055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2739 % / 0.7635 %
|
||
|
||
||T1||/||T2|| : 9.7669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.935374 |
|
||
| 5 7 | 2 1 | 42 | | -0.304303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.028929 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.020371
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
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= 1.302099
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0142293153 27.5985835766
|
||
2 1.0166154040 27.6635123514
|
||
3 1.2868125969 35.0159519809
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.893262223565728
|
||
@@ 4 2 -197.890876134922820
|
||
@@ 4 3 -197.620678941986682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6874 %
|
||
|
||
Double Excitation Contribution : 3.3126 %
|
||
|
||
||T1||/||T2|| : 5.4026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.687122 |
|
||
| 7 6 | 1 1 | 24 | | 0.687122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043924 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.043924 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.043924 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.043924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.196660
|
||
|
||
Printed all double excitations greater than 0.036401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0933 %
|
||
|
||
Double Excitation Contribution : 3.9067 %
|
||
|
||
||T1||/||T2|| : 4.9595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.686652 |
|
||
| 7 6 | 1 1 | 24 | | 0.686652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.051454 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.046811 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046811 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.051454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.196054
|
||
|
||
Printed all double excitations greater than 0.039531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8430 %
|
||
|
||
Double Excitation Contribution : 96.1570 %
|
||
|
||
||T1||/||T2|| : 0.1999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.137276 |
|
||
| 3 2 | 1 1 | 7 | | 0.137275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.787194 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.354272 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.354273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.039207
|
||
|
||
Printed all double excitations greater than 0.196119
|
||
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= 1.286813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.014213 27.598134
|
||
2 1.016601 27.663127
|
||
3 1.287420 35.032472
|
||
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= 1.287420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.014214 27.598159
|
||
2 1.016602 27.663150
|
||
3 1.287396 35.031822
|
||
|
||
Converged root to diff. 0.000024 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.620095744736176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6895 %
|
||
|
||
Double Excitation Contribution : 3.3105 %
|
||
|
||
||T1||/||T2|| : 5.4043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.687131 |
|
||
| 7 6 | 1 1 | 24 | | 0.687131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043904 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.043904 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.043904 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.043904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.196662
|
||
|
||
Printed all double excitations greater than 0.036390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0965 %
|
||
|
||
Double Excitation Contribution : 3.9035 %
|
||
|
||
||T1||/||T2|| : 4.9617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.686664 |
|
||
| 7 6 | 1 1 | 24 | | 0.686664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.051432 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.046787 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046787 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.051432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.196058
|
||
|
||
Printed all double excitations greater than 0.039514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1504 %
|
||
|
||
Double Excitation Contribution : 95.8496 %
|
||
|
||
||T1||/||T2|| : 0.2081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.142844 |
|
||
| 3 2 | 1 1 | 7 | | 0.142844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.785416 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.354085 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.354085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.040745
|
||
|
||
Printed all double excitations greater than 0.195806
|
||
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= 1.016602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.013920 27.590176
|
||
2 1.016351 27.656320
|
||
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= 1.016351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.013920 27.590167
|
||
2 1.016351 27.656312
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.891140737640939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7258 %
|
||
|
||
Double Excitation Contribution : 3.2742 %
|
||
|
||
||T1||/||T2|| : 5.4352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.687277 |
|
||
| 7 6 | 1 1 | 24 | | 0.687277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043466 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.043466 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.043466 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.043466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196699
|
||
|
||
Printed all double excitations greater than 0.036190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1530 %
|
||
|
||
Double Excitation Contribution : 3.8470 %
|
||
|
||
||T1||/||T2|| : 4.9994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.686877 |
|
||
| 7 6 | 1 1 | 24 | | 0.686877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.050986 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.046320 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046320 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.050986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.196115
|
||
|
||
Printed all double excitations greater than 0.039228
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.013920
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.013917 27.590080
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.893574707444714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7258 %
|
||
|
||
Double Excitation Contribution : 3.2742 %
|
||
|
||
||T1||/||T2|| : 5.4352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.687277 |
|
||
| 7 6 | 1 1 | 24 | | 0.687277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043466 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.043466 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.043466 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.043466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196699
|
||
|
||
Printed all double excitations greater than 0.036190
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.291033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9907996168 26.9610290470
|
||
2 1.0140340871 27.5932711469
|
||
3 1.2392409951 33.7214628457
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.916691922130894
|
||
@@ 4 2 -197.893457451770303
|
||
@@ 4 3 -197.668250543827384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0272 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2409 % / 0.7319 %
|
||
|
||
||T1||/||T2|| : 10.0895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.689730 |
|
||
| 7 6 | 1 1 | 24 | | 0.689730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.020567 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199025
|
||
|
||
|
||
Printed all double excitations greater than 0.019726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2608 % / 0.9535 %
|
||
|
||
||T1||/||T2|| : 9.0194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.694754 |
|
||
| 7 6 | 1 1 | 24 | | 0.694754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.024568 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.024568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0470 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3817 % / 96.5713 %
|
||
|
||
||T1||/||T2|| : 0.1446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.071641 |
|
||
| 3 2 | 1 1 | 7 | | 0.071641 |
|
||
| 6 7 | 1 1 | 31 | | -0.070051 |
|
||
| 7 6 | 1 1 | 24 | | 0.070051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.798138 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.352313 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.352313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
|
||
Printed all single excitations greater than 0.028615
|
||
|
||
|
||
Printed all double excitations greater than 0.197942
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.239241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990738 26.959362
|
||
2 1.013982 27.591850
|
||
3 1.241502 33.782976
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.241502
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990744 26.959503
|
||
2 1.013987 27.591992
|
||
3 1.241405 33.780355
|
||
|
||
Converged root to diff. 0.000096 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.666086314104319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2404 % / 0.7303 %
|
||
|
||
||T1||/||T2|| : 10.1001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.689744 |
|
||
| 7 6 | 1 1 | 24 | | 0.689743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.020531 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199027
|
||
|
||
|
||
Printed all double excitations greater than 0.019705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2602 % / 0.9502 %
|
||
|
||
||T1||/||T2|| : 9.0341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.694767 |
|
||
| 7 6 | 1 1 | 24 | | 0.694767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.024531 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.024531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.022004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0943 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3846 % / 96.5211 %
|
||
|
||
||T1||/||T2|| : 0.1463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.073809 |
|
||
| 3 2 | 1 1 | 7 | | 0.073809 |
|
||
| 6 7 | 1 1 | 31 | | -0.069472 |
|
||
| 7 6 | 1 1 | 24 | | 0.069472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.796584 |
|
||
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | 0.353523 |
|
||
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | 0.353523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
|
||
Printed all single excitations greater than 0.028944
|
||
|
||
|
||
Printed all double excitations greater than 0.197895
|
||
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= 1.013987
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990482 26.952393
|
||
2 1.013761 27.585827
|
||
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= 1.013761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990482 26.952380
|
||
2 1.013760 27.585814
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.893731490907157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2384 % / 0.7236 %
|
||
|
||
||T1||/||T2|| : 10.1465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.689791 |
|
||
| 7 6 | 1 1 | 24 | | 0.689791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.020354 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199036
|
||
|
||
|
||
Printed all double excitations greater than 0.019616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2579 % / 0.9360 %
|
||
|
||
||T1||/||T2|| : 9.0972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.694836 |
|
||
| 7 6 | 1 1 | 24 | | 0.694836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.024339 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.024339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198803
|
||
|
||
|
||
Printed all double excitations greater than 0.021853
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.990482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990463 26.951864
|
||
|
||
Converged root to diff. 0.000019 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.917028748211550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2382 % / 0.7230 %
|
||
|
||
||T1||/||T2|| : 10.1509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.689795 |
|
||
| 7 6 | 1 1 | 24 | | 0.689795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.020337 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199037
|
||
|
||
|
||
Printed all double excitations greater than 0.019608
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
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= 1.077748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8133703402 22.1329328323
|
||
2 0.8609888546 23.4286985223
|
||
3 1.0786472252 29.3514840730
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.094121198698105
|
||
@@ 5 2 -198.046502684327805
|
||
@@ 5 3 -197.828844313661392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5170 %
|
||
|
||
Double Excitation Contribution : 3.4830 %
|
||
|
||
||T1||/||T2|| : 5.2641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.692904 |
|
||
| 3 7 | 1 1 | 63 | | 0.692904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.059345 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.047016 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059345 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.047016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196486
|
||
|
||
Printed all double excitations greater than 0.037326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1725 %
|
||
|
||
Double Excitation Contribution : 3.8275 %
|
||
|
||
||T1||/||T2|| : 5.0127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.684580 |
|
||
| 3 7 | 1 1 | 63 | | 0.684580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059108 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.043086 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.044395 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.043086 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059108 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.044395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.196135
|
||
|
||
Printed all double excitations greater than 0.039128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9154 %
|
||
|
||
Double Excitation Contribution : 4.0846 %
|
||
|
||
||T1||/||T2|| : 4.8459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.955724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.053455 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.077728 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.043506 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.043506 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.054452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.195873
|
||
|
||
Printed all double excitations greater than 0.040421
|
||
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= 1.078647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813372 22.132970
|
||
2 0.860991 23.428748
|
||
3 1.078649 29.351522
|
||
|
||
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 -197.828842931336766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5170 %
|
||
|
||
Double Excitation Contribution : 3.4830 %
|
||
|
||
||T1||/||T2|| : 5.2641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.692904 |
|
||
| 3 7 | 1 1 | 63 | | 0.692904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.059345 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.047016 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059345 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.047016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196486
|
||
|
||
Printed all double excitations greater than 0.037326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1725 %
|
||
|
||
Double Excitation Contribution : 3.8275 %
|
||
|
||
||T1||/||T2|| : 5.0127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.684580 |
|
||
| 3 7 | 1 1 | 63 | | 0.684580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059108 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.043086 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.044395 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.043086 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059108 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.044395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.196135
|
||
|
||
Printed all double excitations greater than 0.039128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9154 %
|
||
|
||
Double Excitation Contribution : 4.0846 %
|
||
|
||
||T1||/||T2|| : 4.8459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.955724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.053455 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.077728 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.043506 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.043506 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.054452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.195873
|
||
|
||
Printed all double excitations greater than 0.040421
|
||
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= 0.860991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813145 22.126788
|
||
2 0.860679 23.420273
|
||
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= 0.860679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813144 22.126777
|
||
2 0.860679 23.420259
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.046812848159789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5482 %
|
||
|
||
Double Excitation Contribution : 3.4518 %
|
||
|
||
||T1||/||T2|| : 5.2887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.693018 |
|
||
| 3 7 | 1 1 | 63 | | 0.693018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.059007 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.046736 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059007 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.046736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196518
|
||
|
||
Printed all double excitations greater than 0.037158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2104 %
|
||
|
||
Double Excitation Contribution : 3.7896 %
|
||
|
||
||T1||/||T2|| : 5.0387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.684732 |
|
||
| 3 7 | 1 1 | 63 | | 0.684732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.058727 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.042726 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.044090 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.042726 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.058727 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.044090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196174
|
||
|
||
Printed all double excitations greater than 0.038934
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.813144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813099 22.125548
|
||
|
||
Converged root to diff. 0.000045 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.094392599284220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5546 %
|
||
|
||
Double Excitation Contribution : 3.4454 %
|
||
|
||
||T1||/||T2|| : 5.2938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.693041 |
|
||
| 3 7 | 1 1 | 63 | | 0.693041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.058936 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.046681 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.058936 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.046681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196524
|
||
|
||
Printed all double excitations greater than 0.037124
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
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= 1.018389
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7628978136 20.7595055202
|
||
2 0.7944621647 21.6184152035
|
||
3 1.0197397979 27.7485314355
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.144593725252122
|
||
@@ 5 2 -198.113029374216950
|
||
@@ 5 3 -197.887751740976483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3033 % / 0.5966 %
|
||
|
||
||T1||/||T2|| : 10.4941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.694096 |
|
||
| 3 7 | 1 1 | 63 | | 0.694096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021790 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.199098
|
||
|
||
|
||
Printed all double excitations greater than 0.018972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2672 % / 0.7701 %
|
||
|
||
||T1||/||T2|| : 9.7677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.700179 |
|
||
| 3 7 | 1 1 | 63 | | -0.700179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.022144 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022587 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.022144 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.022587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.020369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3033 % / 0.7764 %
|
||
|
||
||T1||/||T2|| : 9.5717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.933211 |
|
||
| 5 1 | 2 2 | 16 | | -0.303114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.024748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198917
|
||
|
||
|
||
Printed all double excitations greater than 0.020782
|
||
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= 1.019740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.762901 20.759592
|
||
2 0.794465 21.618503
|
||
3 1.019742 27.748600
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.887749238213189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3033 % / 0.5966 %
|
||
|
||
||T1||/||T2|| : 10.4941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.694096 |
|
||
| 3 7 | 1 1 | 63 | | 0.694096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021790 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.199098
|
||
|
||
|
||
Printed all double excitations greater than 0.018972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2672 % / 0.7701 %
|
||
|
||
||T1||/||T2|| : 9.7677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.700179 |
|
||
| 3 7 | 1 1 | 63 | | -0.700179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.022144 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022587 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.022144 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.022587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.020369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3033 % / 0.7764 %
|
||
|
||
||T1||/||T2|| : 9.5717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.933211 |
|
||
| 5 1 | 2 2 | 16 | | -0.303114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.024748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198917
|
||
|
||
|
||
Printed all double excitations greater than 0.020782
|
||
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= 0.794465
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.762621 20.751979
|
||
2 0.794213 21.611637
|
||
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= 0.794213
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.762621 20.751965
|
||
2 0.794213 21.611622
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.113279010452118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1083 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3005 % / 0.5911 %
|
||
|
||
||T1||/||T2|| : 10.5428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.694128 |
|
||
| 3 7 | 1 1 | 63 | | 0.694128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021599 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.199106
|
||
|
||
|
||
Printed all double excitations greater than 0.018885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2647 % / 0.7630 %
|
||
|
||
||T1||/||T2|| : 9.8137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.700216 |
|
||
| 3 7 | 1 1 | 63 | | -0.700216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.021984 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022386 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.021984 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.022386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198970
|
||
|
||
|
||
Printed all double excitations greater than 0.020275
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.762621
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.762587 20.751055
|
||
|
||
Converged root to diff. 0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.144904271386594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1093 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3002 % / 0.5905 %
|
||
|
||
||T1||/||T2|| : 10.5488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.694133 |
|
||
| 3 7 | 1 1 | 63 | | 0.694133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.021580 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.199107
|
||
|
||
|
||
Printed all double excitations greater than 0.018875
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 1.104406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7105163281 19.3341327926
|
||
2 0.8848128890 24.0769834753
|
||
3 1.1036018935 30.0305351396
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.196975210758694
|
||
@@ 6 2 -198.022678649946073
|
||
@@ 6 3 -197.803889645375619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1887 %
|
||
|
||
Double Excitation Contribution : 3.8113 %
|
||
|
||
||T1||/||T2|| : 5.0237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.970847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.045140 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.049804 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.048727 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.041806 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.070721 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.052597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.196152
|
||
|
||
Printed all double excitations greater than 0.039045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8023 %
|
||
|
||
Double Excitation Contribution : 4.1977 %
|
||
|
||
||T1||/||T2|| : 4.7773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.960401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.042517 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.073911 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.057500 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.047328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.195757
|
||
|
||
Printed all double excitations greater than 0.040976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3192 %
|
||
|
||
Double Excitation Contribution : 6.6808 %
|
||
|
||
||T1||/||T2|| : 3.7374
|
||
|
||
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 | 15 | | 0.913599 |
|
||
| 5 2 | 2 1 | 16 | | -0.260378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.085475 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.070748 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.104465 |
|
||
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.053963 |
|
||
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.057083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.193204
|
||
|
||
Printed all double excitations greater than 0.051694
|
||
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= 1.103602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710515 19.334093
|
||
2 0.884812 24.076946
|
||
3 1.103601 30.030517
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.803890303168970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1887 %
|
||
|
||
Double Excitation Contribution : 3.8113 %
|
||
|
||
||T1||/||T2|| : 5.0237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.970847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.045140 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.049804 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.048727 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.041806 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.070721 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.052597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.196152
|
||
|
||
Printed all double excitations greater than 0.039045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8023 %
|
||
|
||
Double Excitation Contribution : 4.1977 %
|
||
|
||
||T1||/||T2|| : 4.7773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.960401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.042517 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.073911 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.057500 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.047328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.195757
|
||
|
||
Printed all double excitations greater than 0.040976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3192 %
|
||
|
||
Double Excitation Contribution : 6.6808 %
|
||
|
||
||T1||/||T2|| : 3.7374
|
||
|
||
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 | 15 | | 0.913599 |
|
||
| 5 2 | 2 1 | 16 | | -0.260378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.085475 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.070748 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.104465 |
|
||
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.053963 |
|
||
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.057083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.193204
|
||
|
||
Printed all double excitations greater than 0.051694
|
||
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= 0.884812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710245 19.326759
|
||
2 0.884565 24.070235
|
||
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= 0.884565
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710245 19.326748
|
||
2 0.884565 24.070225
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.022927004061557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2272 %
|
||
|
||
Double Excitation Contribution : 3.7728 %
|
||
|
||
||T1||/||T2|| : 5.0503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.971033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.045004 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.049481 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.048400 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.041461 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.070117 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.052033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.196191
|
||
|
||
Printed all double excitations greater than 0.038848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8489 %
|
||
|
||
Double Excitation Contribution : 4.1511 %
|
||
|
||
||T1||/||T2|| : 4.8052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.960634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.042410 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.073326 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.056930 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.047011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.195805
|
||
|
||
Printed all double excitations greater than 0.040749
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.710245
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710062 19.321773
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.710062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710062 19.321766
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.197429691241950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2546 %
|
||
|
||
Double Excitation Contribution : 3.7454 %
|
||
|
||
||T1||/||T2|| : 5.0695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.971170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.044904 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.049249 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.048169 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.041218 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.069686 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.051632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.196219
|
||
|
||
Printed all double excitations greater than 0.038706
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 1.064634
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6922664659 18.8375287785
|
||
2 0.8756335440 23.8272007918
|
||
3 1.0639892537 28.9526203772
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.215225073029359
|
||
@@ 6 2 -198.031857994943692
|
||
@@ 6 3 -197.843502285219557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3130 % / 0.8233 %
|
||
|
||
||T1||/||T2|| : 9.3276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.986324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.022665 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.026266 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.021484 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.031214 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
|
||
Printed all double excitations greater than 0.021320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2995 % / 0.9295 %
|
||
|
||
||T1||/||T2|| : 8.9649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.975701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.033880 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.023380 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.029330 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.024498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
|
||
Printed all double excitations greater than 0.022172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4428 % / 1.5203 %
|
||
|
||
||T1||/||T2|| : 7.0668
|
||
|
||
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 | 15 | | 0.898664 |
|
||
| 5 2 | 2 1 | 16 | | -0.353256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.043812 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.029541 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.035124 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.048720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198027
|
||
|
||
|
||
Printed all double excitations greater than 0.028022
|
||
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= 1.063989
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692265 18.837478
|
||
2 0.875632 23.827150
|
||
3 1.063988 28.952579
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.843503803567387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3130 % / 0.8233 %
|
||
|
||
||T1||/||T2|| : 9.3276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.986324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.022665 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.026266 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.021484 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.031214 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
|
||
Printed all double excitations greater than 0.021320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2995 % / 0.9295 %
|
||
|
||
||T1||/||T2|| : 8.9649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.975702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.033880 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.023380 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.029330 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.024498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
|
||
Printed all double excitations greater than 0.022172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4428 % / 1.5203 %
|
||
|
||
||T1||/||T2|| : 7.0668
|
||
|
||
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 | 15 | | 0.898664 |
|
||
| 5 2 | 2 1 | 16 | | -0.353256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.043812 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.029541 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.035124 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.048720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198027
|
||
|
||
|
||
Printed all double excitations greater than 0.028022
|
||
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= 0.875632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692008 18.830501
|
||
2 0.875391 23.820592
|
||
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= 0.875391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692008 18.830484
|
||
2 0.875390 23.820575
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.032101491608586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3103 % / 0.8161 %
|
||
|
||
||T1||/||T2|| : 9.3689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.986373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.022607 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.026105 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.021337 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.030971 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7829 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2966 % / 0.9205 %
|
||
|
||
||T1||/||T2|| : 9.0088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.975761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.033628 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.023149 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.029090 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.024357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022065
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.692008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.691793 18.824645
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.691793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.691792 18.824631
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.215699046046893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3079 % / 0.8097 %
|
||
|
||
||T1||/||T2|| : 9.4061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.986417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.022553 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.025964 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | (-) 6344 | 0.021207 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.030755 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198879
|
||
|
||
|
||
Printed all double excitations greater than 0.021144
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 1.104406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7105163281 19.3341327926
|
||
2 0.8848128890 24.0769834753
|
||
3 1.1036018935 30.0305351396
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.196975210758694
|
||
@@ 7 2 -198.022678649946073
|
||
@@ 7 3 -197.803889645375648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1887 %
|
||
|
||
Double Excitation Contribution : 3.8113 %
|
||
|
||
||T1||/||T2|| : 5.0237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.970847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.045140 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.049804 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.041806 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.048727 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.052597 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.070721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.196152
|
||
|
||
Printed all double excitations greater than 0.039045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8023 %
|
||
|
||
Double Excitation Contribution : 4.1977 %
|
||
|
||
||T1||/||T2|| : 4.7773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.960401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.042517 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.047328 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.057500 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.073911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.195757
|
||
|
||
Printed all double excitations greater than 0.040976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3192 %
|
||
|
||
Double Excitation Contribution : 6.6808 %
|
||
|
||
||T1||/||T2|| : 3.7374
|
||
|
||
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 | 18 | | 0.913599 |
|
||
| 5 3 | 2 1 | 19 | | -0.260378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.085475 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.104465 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.070748 |
|
||
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.053963 |
|
||
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.057083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.193204
|
||
|
||
Printed all double excitations greater than 0.051694
|
||
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= 1.103602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710515 19.334093
|
||
2 0.884812 24.076946
|
||
3 1.103601 30.030517
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.803890303168998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1887 %
|
||
|
||
Double Excitation Contribution : 3.8113 %
|
||
|
||
||T1||/||T2|| : 5.0237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.970847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.045140 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.049804 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.041806 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.048727 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.052597 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.070721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.196152
|
||
|
||
Printed all double excitations greater than 0.039045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8023 %
|
||
|
||
Double Excitation Contribution : 4.1977 %
|
||
|
||
||T1||/||T2|| : 4.7773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.960401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.042517 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.047328 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.057500 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.073911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.195757
|
||
|
||
Printed all double excitations greater than 0.040976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3192 %
|
||
|
||
Double Excitation Contribution : 6.6808 %
|
||
|
||
||T1||/||T2|| : 3.7374
|
||
|
||
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 | 18 | | 0.913599 |
|
||
| 5 3 | 2 1 | 19 | | -0.260378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.085475 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.104465 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.070748 |
|
||
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.053963 |
|
||
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.057083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.193204
|
||
|
||
Printed all double excitations greater than 0.051694
|
||
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= 0.884812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710245 19.326759
|
||
2 0.884565 24.070235
|
||
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= 0.884565
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710245 19.326748
|
||
2 0.884565 24.070225
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.022927004061557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2272 %
|
||
|
||
Double Excitation Contribution : 3.7728 %
|
||
|
||
||T1||/||T2|| : 5.0503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.971033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.045004 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.049481 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.041461 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.048400 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.052033 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.070117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.196191
|
||
|
||
Printed all double excitations greater than 0.038848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8489 %
|
||
|
||
Double Excitation Contribution : 4.1511 %
|
||
|
||
||T1||/||T2|| : 4.8052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.960634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.042410 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.047011 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.056930 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.073326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.195805
|
||
|
||
Printed all double excitations greater than 0.040749
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.710245
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710062 19.321773
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.710062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710062 19.321766
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.197429691241950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2546 %
|
||
|
||
Double Excitation Contribution : 3.7454 %
|
||
|
||
||T1||/||T2|| : 5.0695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.971170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.044904 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.049249 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.041218 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.048169 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.051632 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.069686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.196219
|
||
|
||
Printed all double excitations greater than 0.038706
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 1.064634
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6922664659 18.8375287785
|
||
2 0.8756335440 23.8272007918
|
||
3 1.0639892537 28.9526203772
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.215225073029387
|
||
@@ 7 2 -198.031857994943721
|
||
@@ 7 3 -197.843502285219557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3130 % / 0.8233 %
|
||
|
||
||T1||/||T2|| : 9.3276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.986324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.022665 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.021484 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.026266 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026992 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.031214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
|
||
Printed all double excitations greater than 0.021320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2995 % / 0.9295 %
|
||
|
||
||T1||/||T2|| : 8.9649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.975701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.023380 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.024498 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.029330 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.033880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
|
||
Printed all double excitations greater than 0.022172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4428 % / 1.5203 %
|
||
|
||
||T1||/||T2|| : 7.0668
|
||
|
||
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 | 18 | | 0.898664 |
|
||
| 5 3 | 2 1 | 19 | | -0.353256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.043812 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.029541 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.048720 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.035124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198027
|
||
|
||
|
||
Printed all double excitations greater than 0.028022
|
||
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= 1.063989
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692265 18.837478
|
||
2 0.875632 23.827150
|
||
3 1.063988 28.952579
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.843503803567415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3130 % / 0.8233 %
|
||
|
||
||T1||/||T2|| : 9.3276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.986324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.022665 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.021484 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.026266 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026992 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.031214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
|
||
Printed all double excitations greater than 0.021320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2995 % / 0.9295 %
|
||
|
||
||T1||/||T2|| : 8.9649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.975702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.023380 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.024498 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.029330 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.033880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
|
||
Printed all double excitations greater than 0.022172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4428 % / 1.5203 %
|
||
|
||
||T1||/||T2|| : 7.0668
|
||
|
||
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 | 18 | | 0.898664 |
|
||
| 5 3 | 2 1 | 19 | | -0.353256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.043812 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.029541 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.048720 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.035124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198027
|
||
|
||
|
||
Printed all double excitations greater than 0.028022
|
||
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= 0.875632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692008 18.830501
|
||
2 0.875391 23.820592
|
||
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= 0.875391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692008 18.830484
|
||
2 0.875390 23.820575
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.032101491608586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3103 % / 0.8161 %
|
||
|
||
||T1||/||T2|| : 9.3689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.986373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.022607 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.021337 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.026105 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026759 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.030971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7829 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2966 % / 0.9205 %
|
||
|
||
||T1||/||T2|| : 9.0088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.975761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.023149 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.024357 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.029090 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.033628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022065
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.692008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.691793 18.824645
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.691793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.691792 18.824631
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.215699046046893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3079 % / 0.8097 %
|
||
|
||
||T1||/||T2|| : 9.4061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.986417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.022553 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | (-) 8539 | 0.021207 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.025964 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026553 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.030755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198879
|
||
|
||
|
||
Printed all double excitations greater than 0.021144
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.507166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8139527194 22.1487801752
|
||
2 0.8161202021 22.2077603799
|
||
3 1.3685421598 37.2399265173
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.093538819542914
|
||
@@ 8 2 -198.091371336835806
|
||
@@ 8 3 -197.538949379121618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4423 %
|
||
|
||
Double Excitation Contribution : 3.5577 %
|
||
|
||
||T1||/||T2|| : 5.2065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.692628 |
|
||
| 3 6 | 1 1 | 24 | | 0.692628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.045723 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.038536 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.038536 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.045723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.196410
|
||
|
||
Printed all double excitations greater than 0.037724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6090 %
|
||
|
||
Double Excitation Contribution : 3.3910 %
|
||
|
||
||T1||/||T2|| : 5.3376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.693002 |
|
||
| 3 6 | 1 1 | 24 | | 0.693002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.045180 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.037425 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.037425 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.045180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196580
|
||
|
||
Printed all double excitations greater than 0.036829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0552 %
|
||
|
||
Double Excitation Contribution : 99.9448 %
|
||
|
||
||T1||/||T2|| : 0.0235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.015411 |
|
||
| 3 6 | 1 1 | 24 | | 0.015411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.612927 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | 4647 | 0.279975 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.612926 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | 7722 | 0.279974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.004699
|
||
|
||
Printed all double excitations greater than 0.199945
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.368542
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813741 22.143018
|
||
2 0.815899 22.201743
|
||
3 1.375479 37.428676
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.375479
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813754 22.143369
|
||
2 0.815913 22.202115
|
||
3 1.375146 37.419622
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.375146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813753 22.143352
|
||
2 0.815912 22.202097
|
||
3 1.375162 37.420058
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.532329685834753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4685 %
|
||
|
||
Double Excitation Contribution : 3.5315 %
|
||
|
||
||T1||/||T2|| : 5.2265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.692724 |
|
||
| 3 6 | 1 1 | 24 | | 0.692724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.045435 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.038258 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.038258 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.045435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196437
|
||
|
||
Printed all double excitations greater than 0.037585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6339 %
|
||
|
||
Double Excitation Contribution : 3.3661 %
|
||
|
||
||T1||/||T2|| : 5.3580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.693093 |
|
||
| 3 6 | 1 1 | 24 | | 0.693093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.044888 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.037146 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.037146 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.044889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196605
|
||
|
||
Printed all double excitations greater than 0.036694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.4201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0553 %
|
||
|
||
Double Excitation Contribution : 99.9447 %
|
||
|
||
||T1||/||T2|| : 0.0235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.015416 |
|
||
| 3 6 | 1 1 | 24 | | 0.015416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.610540 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | 4647 | 0.284365 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.610538 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | 7722 | 0.284364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.004704
|
||
|
||
Printed all double excitations greater than 0.199945
|
||
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= 0.815912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813103 22.125651
|
||
2 0.815234 22.183636
|
||
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= 0.815234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813102 22.125627
|
||
2 0.815233 22.183610
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.092258844447741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5543 %
|
||
|
||
Double Excitation Contribution : 3.4457 %
|
||
|
||
||T1||/||T2|| : 5.2936
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.693040 |
|
||
| 3 6 | 1 1 | 24 | | 0.693040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.044496 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.037361 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.037361 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.044496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196524
|
||
|
||
Printed all double excitations greater than 0.037125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7154 %
|
||
|
||
Double Excitation Contribution : 3.2846 %
|
||
|
||
||T1||/||T2|| : 5.4264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.693392 |
|
||
| 3 6 | 1 1 | 24 | | 0.693392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.043948 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.043948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196688
|
||
|
||
Printed all double excitations greater than 0.036247
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.813102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813099 22.125552
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.094392453111283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5543 %
|
||
|
||
Double Excitation Contribution : 3.4457 %
|
||
|
||
||T1||/||T2|| : 5.2936
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.693040 |
|
||
| 3 6 | 1 1 | 24 | | 0.693040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.044496 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.037361 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.037361 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.044496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196524
|
||
|
||
Printed all double excitations greater than 0.037125
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.494222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7951571767 21.6373274416
|
||
2 0.8175292971 22.2461038071
|
||
3 1.3063834825 35.5485028677
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.112334362236169
|
||
@@ 8 2 -198.089962241771389
|
||
@@ 8 3 -197.601108056407242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9377 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2736 % / 0.7887 %
|
||
|
||
||T1||/||T2|| : 9.6506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.700083 |
|
||
| 3 6 | 1 1 | 24 | | 0.700083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022023 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198935
|
||
|
||
|
||
Printed all double excitations greater than 0.020614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3102 % / 0.8670 %
|
||
|
||
||T1||/||T2|| : 9.1622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.700896 |
|
||
| 3 6 | 1 1 | 24 | | 0.700896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022417 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.022417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198819
|
||
|
||
|
||
Printed all double excitations greater than 0.021700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0449 %
|
||
|
||
Double Excitation Contribution (+/-): 25.5803 % / 74.3748 %
|
||
|
||
||T1||/||T2|| : 0.0212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.013679 |
|
||
| 2 7 | 3 1 | 33 | | -0.004673 |
|
||
| 3 6 | 1 1 | 24 | | -0.013679 |
|
||
| 3 6 | 3 1 | 26 | | 0.004673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.433130 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.523604 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.217679 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.255180 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.523604 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.255180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
|
||
Printed all single excitations greater than 0.004239
|
||
|
||
|
||
Printed all double excitations greater than 0.199955
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.306383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.794849 21.628951
|
||
2 0.817239 22.238192
|
||
3 1.316183 35.815154
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.316183
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.794877 21.629709
|
||
2 0.817267 22.238967
|
||
3 1.315700 35.802024
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.315700
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.794876 21.629672
|
||
2 0.817266 22.238928
|
||
3 1.315724 35.802671
|
||
|
||
Converged root to diff. -0.000024 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.591767543960600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2708 % / 0.7808 %
|
||
|
||
||T1||/||T2|| : 9.7001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.700124 |
|
||
| 3 6 | 1 1 | 24 | | 0.700124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.021830 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198946
|
||
|
||
|
||
Printed all double excitations greater than 0.020510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3066 % / 0.8579 %
|
||
|
||
||T1||/||T2|| : 9.2129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.700944 |
|
||
| 3 6 | 1 1 | 24 | | 0.700944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022217 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.022217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198832
|
||
|
||
|
||
Printed all double excitations greater than 0.021582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0460 %
|
||
|
||
Double Excitation Contribution (+/-): 25.3547 % / 74.5993 %
|
||
|
||
||T1||/||T2|| : 0.0214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.013780 |
|
||
| 2 7 | 3 1 | 33 | | -0.004712 |
|
||
| 3 6 | 1 1 | 24 | | -0.013780 |
|
||
| 3 6 | 3 1 | 26 | | 0.004712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.428131 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.521578 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.221525 |
|
||
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.260450 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.521578 |
|
||
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.260450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
|
||
Printed all single excitations greater than 0.004289
|
||
|
||
|
||
Printed all double excitations greater than 0.199954
|
||
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= 0.817266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.794235 21.612238
|
||
2 0.816666 22.222612
|
||
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= 0.816666
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.794234 21.612203
|
||
2 0.816665 22.222576
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.090826880586775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2649 % / 0.7637 %
|
||
|
||
||T1||/||T2|| : 9.8090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.700213 |
|
||
| 3 6 | 1 1 | 24 | | 0.700213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.021422 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198969
|
||
|
||
|
||
Printed all double excitations greater than 0.020284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8630 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2988 % / 0.8383 %
|
||
|
||
||T1||/||T2|| : 9.3246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.701047 |
|
||
| 3 6 | 1 1 | 24 | | 0.701047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.021789 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.021789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
|
||
Printed all double excitations greater than 0.021326
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.794234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.794215 21.611687
|
||
|
||
Converged root to diff. 0.000019 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.113276624977715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2647 % / 0.7630 %
|
||
|
||
||T1||/||T2|| : 9.8134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.700217 |
|
||
| 3 6 | 1 1 | 24 | | 0.700217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.021410 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198970
|
||
|
||
|
||
Printed all double excitations greater than 0.020275
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.4102714617
|
||
Total MP2 energy: -198.8900101406
|
||
Total CC2 energy: -198.8921936138
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0146802 | 27.61085 | 222696.568 | 97.64 |
|
||
| ^1Ag | 2 | 1.1011430 | 29.96362 | 241672.946 | 96.84 |
|
||
| ^1Ag | 3 | 1.2057930 | 32.81130 | 264640.982 | 97.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9463937 | 25.75268 | 207709.400 | 99.34 |
|
||
| ^3Ag | 2 | 0.9873290 | 26.86659 | 216693.676 | 99.17 |
|
||
| ^3Ag | 3 | 1.1482804 | 31.24630 | 252018.417 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6143172 | 16.71642 | 134827.049 | 97.21 |
|
||
| ^1B3u | 2 | 0.9419963 | 25.63302 | 206744.290 | 97.38 |
|
||
| ^1B3u | 3 | 1.2061069 | 32.81984 | 264709.854 | 95.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5697217 | 15.50292 | 125039.468 | 99.10 |
|
||
| ^3B3u | 2 | 0.8989656 | 24.46210 | 197300.137 | 99.11 |
|
||
| ^3B3u | 3 | 1.1708646 | 31.86085 | 256975.072 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6143172 | 16.71642 | 134827.049 | 97.21 |
|
||
| ^1B2u | 2 | 0.9419963 | 25.63302 | 206744.290 | 97.38 |
|
||
| ^1B2u | 3 | 1.2061069 | 32.81984 | 264709.854 | 95.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5697217 | 15.50292 | 125039.468 | 99.10 |
|
||
| ^3B2u | 2 | 0.8989656 | 24.46210 | 197300.137 | 99.11 |
|
||
| ^3B2u | 3 | 1.1708646 | 31.86085 | 256975.072 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0107805 | 27.50474 | 221840.685 | 97.45 |
|
||
| ^1B1g | 2 | 1.0146804 | 27.61086 | 222696.603 | 97.27 |
|
||
| ^1B1g | 3 | 1.3006330 | 35.39202 | 285455.935 | 95.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9873298 | 26.86661 | 216693.842 | 99.17 |
|
||
| ^3B1g | 2 | 1.0118342 | 27.53341 | 222071.943 | 99.07 |
|
||
| ^3B1g | 3 | 1.2874534 | 35.03339 | 282563.367 | 98.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8100672 | 22.04305 | 177789.206 | 97.35 |
|
||
| ^1B1u | 2 | 0.8535846 | 23.22722 | 187340.155 | 96.99 |
|
||
| ^1B1u | 3 | 1.0744173 | 29.23638 | 235807.334 | 96.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7595798 | 20.66922 | 166708.487 | 99.24 |
|
||
| ^3B1u | 2 | 0.7906936 | 21.51587 | 173537.178 | 99.13 |
|
||
| ^3B1u | 3 | 1.0184299 | 27.71289 | 223519.533 | 99.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7066562 | 19.22909 | 155093.106 | 97.13 |
|
||
| ^1B2g | 2 | 0.8817526 | 23.99371 | 193522.318 | 96.96 |
|
||
| ^1B2g | 3 | 1.1024996 | 30.00054 | 241970.700 | 95.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6878207 | 18.71655 | 150959.193 | 99.06 |
|
||
| ^3B2g | 2 | 0.8721580 | 23.73263 | 191416.546 | 99.02 |
|
||
| ^3B2g | 3 | 1.0635866 | 28.94166 | 233430.280 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7066562 | 19.22909 | 155093.106 | 97.13 |
|
||
| ^1B3g | 2 | 0.8817526 | 23.99371 | 193522.318 | 96.96 |
|
||
| ^1B3g | 3 | 1.1024996 | 30.00054 | 241970.700 | 95.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6878207 | 18.71655 | 150959.193 | 99.06 |
|
||
| ^3B3g | 2 | 0.8721580 | 23.73263 | 191416.546 | 99.02 |
|
||
| ^3B3g | 3 | 1.0635866 | 28.94166 | 233430.280 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8100670 | 22.04304 | 177789.157 | 97.35 |
|
||
| ^1Au | 2 | 0.8120147 | 22.09604 | 178216.616 | 97.44 |
|
||
| ^1Au | 3 | 1.5054152 | 40.96443 | 330400.435 | 95.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7906958 | 21.51593 | 173537.677 | 99.13 |
|
||
| ^3Au | 2 | 0.8135058 | 22.13662 | 178543.893 | 99.06 |
|
||
| ^3Au | 3 | 1.4922136 | 40.60520 | 327503.030 | 98.53 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.8775133825
|
||
2 ^1Ag -197.7910506394
|
||
3 ^1Ag -197.6864005671
|
||
1 ^3Ag -197.9457999456
|
||
2 ^3Ag -197.9048645713
|
||
3 ^3Ag -197.7439132074
|
||
1 ^1B3u -198.2778763696
|
||
2 ^1B3u -197.9501973072
|
||
3 ^1B3u -197.6860867630
|
||
1 ^3B3u -198.3224718730
|
||
2 ^3B3u -197.9932280352
|
||
3 ^3B3u -197.7213290223
|
||
1 ^1B2u -198.2778763696
|
||
2 ^1B2u -197.9501973072
|
||
3 ^1B2u -197.6860867630
|
||
1 ^3B2u -198.3224718730
|
||
2 ^3B2u -197.9932280352
|
||
3 ^3B2u -197.7213290223
|
||
1 ^1B1g -197.8814130699
|
||
2 ^1B1g -197.8775132218
|
||
3 ^1B1g -197.5915606635
|
||
1 ^3B1g -197.9048638113
|
||
2 ^3B1g -197.8803593801
|
||
3 ^3B1g -197.6047401709
|
||
1 ^1B1u -198.0821263814
|
||
2 ^1B1u -198.0386090514
|
||
3 ^1B1u -197.8177763372
|
||
1 ^3B1u -198.1326138509
|
||
2 ^3B1u -198.1015000443
|
||
3 ^3B1u -197.8737636766
|
||
1 ^1B2g -198.1855374218
|
||
2 ^1B2g -198.0104410482
|
||
3 ^1B2g -197.7896939742
|
||
1 ^3B2g -198.2043729154
|
||
2 ^3B2g -198.0200356478
|
||
3 ^3B2g -197.8286069898
|
||
1 ^1B3g -198.1855374218
|
||
2 ^1B3g -198.0104410482
|
||
3 ^1B3g -197.7896939742
|
||
1 ^3B3g -198.2043729154
|
||
2 ^3B3g -198.0200356478
|
||
3 ^3B3g -197.8286069898
|
||
1 ^1Au -198.0821266010
|
||
2 ^1Au -198.0801789553
|
||
3 ^1Au -197.3867784503
|
||
1 ^3Au -198.1014977729
|
||
2 ^3Au -198.0786877731
|
||
3 ^3Au -197.3999799990
|
||
|
||
|
||
Total SCF energy: -198.4102714617
|
||
Total RSTAR energy: -198.8921936138
|
||
Total CCSD energy: -198.8969001962
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0149993 | 27.61954 | 222766.589 | 97.31 |
|
||
| ^1Ag | 2 | 1.1067917 | 30.11734 | 242912.705 | 96.56 |
|
||
| ^1Ag | 3 | 1.2076952 | 32.86306 | 265058.463 | 96.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9463567 | 25.75168 | 207701.282 | 99.36 |
|
||
| ^3Ag | 2 | 0.9883506 | 26.89439 | 216917.877 | 99.19 |
|
||
| ^3Ag | 3 | 1.1485601 | 31.25391 | 252079.796 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6183887 | 16.82721 | 135720.630 | 97.10 |
|
||
| ^1B3u | 2 | 0.9417077 | 25.62517 | 206680.957 | 96.92 |
|
||
| ^1B3u | 3 | 1.2080588 | 32.87295 | 265138.261 | 95.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5721562 | 15.56916 | 125573.765 | 99.12 |
|
||
| ^3B3u | 2 | 0.8975655 | 24.42400 | 196992.845 | 99.02 |
|
||
| ^3B3u | 3 | 1.1709933 | 31.86435 | 257003.324 | 98.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6183887 | 16.82721 | 135720.630 | 97.10 |
|
||
| ^1B2u | 2 | 0.9417077 | 25.62517 | 206680.957 | 96.92 |
|
||
| ^1B2u | 3 | 1.2080588 | 32.87295 | 265138.261 | 95.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5721562 | 15.56916 | 125573.765 | 99.12 |
|
||
| ^3B2u | 2 | 0.8975655 | 24.42400 | 196992.845 | 99.02 |
|
||
| ^3B2u | 3 | 1.1709933 | 31.86435 | 257003.324 | 98.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0120520 | 27.53934 | 222119.737 | 97.23 |
|
||
| ^1B1g | 2 | 1.0149996 | 27.61954 | 222766.654 | 96.86 |
|
||
| ^1B1g | 3 | 1.3020994 | 35.43193 | 285777.776 | 95.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9883497 | 26.89436 | 216917.674 | 99.19 |
|
||
| ^3B1g | 2 | 1.0120670 | 27.53974 | 222123.027 | 99.04 |
|
||
| ^3B1g | 3 | 1.2910331 | 35.13080 | 283349.001 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8113880 | 22.07899 | 178079.089 | 97.09 |
|
||
| ^1B1u | 2 | 0.8588829 | 23.37139 | 188503.005 | 96.85 |
|
||
| ^1B1u | 3 | 1.0777480 | 29.32701 | 236538.338 | 96.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7599652 | 20.67971 | 166793.090 | 99.25 |
|
||
| ^3B1u | 2 | 0.7921494 | 21.55548 | 173856.688 | 99.14 |
|
||
| ^3B1u | 3 | 1.0183887 | 27.71177 | 223510.485 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7087030 | 19.28479 | 155542.323 | 96.87 |
|
||
| ^1B2g | 2 | 0.8830009 | 24.02768 | 193796.304 | 96.62 |
|
||
| ^1B2g | 3 | 1.1044058 | 30.05241 | 242389.051 | 95.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6898828 | 18.77267 | 151411.775 | 99.07 |
|
||
| ^3B2g | 2 | 0.8731113 | 23.75857 | 191625.786 | 99.01 |
|
||
| ^3B2g | 3 | 1.0646341 | 28.97017 | 233660.172 | 98.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7087030 | 19.28479 | 155542.323 | 96.87 |
|
||
| ^1B3g | 2 | 0.8830009 | 24.02768 | 193796.304 | 96.62 |
|
||
| ^1B3g | 3 | 1.1044058 | 30.05241 | 242389.051 | 95.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6898828 | 18.77267 | 151411.775 | 99.07 |
|
||
| ^3B3g | 2 | 0.8731113 | 23.75857 | 191625.786 | 99.01 |
|
||
| ^3B3g | 3 | 1.0646341 | 28.97017 | 233660.172 | 98.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8113881 | 22.07899 | 178079.095 | 97.09 |
|
||
| ^1Au | 2 | 0.8134376 | 22.13476 | 178528.919 | 97.23 |
|
||
| ^1Au | 3 | 1.5071662 | 41.01208 | 330784.737 | 95.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7921497 | 21.55549 | 173856.771 | 99.14 |
|
||
| ^3Au | 2 | 0.8147662 | 22.17092 | 178820.517 | 99.06 |
|
||
| ^3Au | 3 | 1.4942216 | 40.65984 | 327943.730 | 98.44 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.8819009252
|
||
2 ^1Ag -197.7901084655
|
||
3 ^1Ag -197.6892049647
|
||
1 ^3Ag -197.9505435136
|
||
2 ^3Ag -197.9085496189
|
||
3 ^3Ag -197.7483401241
|
||
1 ^1B3u -198.2785114988
|
||
2 ^1B3u -197.9551924586
|
||
3 ^1B3u -197.6888413782
|
||
1 ^3B3u -198.3247440185
|
||
2 ^3B3u -197.9993347436
|
||
3 ^3B3u -197.7259068792
|
||
1 ^1B2u -198.2785114988
|
||
2 ^1B2u -197.9551924586
|
||
3 ^1B2u -197.6888413782
|
||
1 ^3B2u -198.3247440185
|
||
2 ^3B2u -197.9993347436
|
||
3 ^3B2u -197.7259068792
|
||
1 ^1B1g -197.8848481995
|
||
2 ^1B1g -197.8819006274
|
||
3 ^1B1g -197.5948008286
|
||
1 ^3B1g -197.9085505426
|
||
2 ^3B1g -197.8848332065
|
||
3 ^3B1g -197.6058671428
|
||
1 ^1B1u -198.0855121584
|
||
2 ^1B1u -198.0380173011
|
||
3 ^1B1u -197.8191522194
|
||
1 ^3B1u -198.1369349511
|
||
2 ^3B1u -198.1047508341
|
||
3 ^3B1u -197.8785114839
|
||
1 ^1B2g -198.1881972197
|
||
2 ^1B2g -198.0138992541
|
||
3 ^1B2g -197.7924944085
|
||
1 ^3B2g -198.2070173804
|
||
2 ^3B2g -198.0237888635
|
||
3 ^3B2g -197.8322661058
|
||
1 ^1B3g -198.1881972197
|
||
2 ^1B3g -198.0138992541
|
||
3 ^1B3g -197.7924944085
|
||
1 ^3B3g -198.2070173804
|
||
2 ^3B3g -198.0237888635
|
||
3 ^3B3g -197.8322661058
|
||
1 ^1Au -198.0855121326
|
||
2 ^1Au -198.0834625808
|
||
3 ^1Au -197.3897340246
|
||
1 ^3Au -198.1047504525
|
||
2 ^3Au -198.0821339639
|
||
3 ^3Au -197.4026786066
|
||
|
||
|
||
Total SCF energy: -198.4102714617
|
||
Total RSTAR energy: -198.8969001962
|
||
Total CC3 energy: -198.9074915389
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0163522 | 27.65635 | 223063.516 | 96.73 |
|
||
| ^1Ag | 2 | 1.1071324 | 30.12660 | 242987.465 | 95.36 |
|
||
| ^1Ag | 3 | 1.2077054 | 32.86334 | 265060.703 | 96.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9491317 | 25.82719 | 208310.321 | 99.25 |
|
||
| ^3Ag | 2 | 0.9904604 | 26.95180 | 217380.920 | 99.04 |
|
||
| ^3Ag | 3 | 1.1496563 | 31.28374 | 252320.399 | 98.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6198673 | 16.86745 | 136045.144 | 96.57 |
|
||
| ^1B3u | 2 | 0.9409147 | 25.60359 | 206506.898 | 96.25 |
|
||
| ^1B3u | 3 | 1.2077371 | 32.86420 | 265067.652 | 93.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5738736 | 15.61590 | 125950.700 | 98.96 |
|
||
| ^3B3u | 2 | 0.8970820 | 24.41084 | 196886.735 | 98.79 |
|
||
| ^3B3u | 3 | 1.1708296 | 31.85989 | 256967.386 | 98.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6198673 | 16.86745 | 136045.144 | 96.57 |
|
||
| ^1B2u | 2 | 0.9409147 | 25.60359 | 206506.898 | 96.25 |
|
||
| ^1B2u | 3 | 1.2077371 | 32.86420 | 265067.652 | 93.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5738736 | 15.61590 | 125950.700 | 98.96 |
|
||
| ^3B2u | 2 | 0.8970820 | 24.41084 | 196886.735 | 98.79 |
|
||
| ^3B2u | 3 | 1.1708296 | 31.85989 | 256967.386 | 98.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0139168 | 27.59008 | 222529.021 | 96.73 |
|
||
| ^1B1g | 2 | 1.0163508 | 27.65631 | 223063.215 | 96.15 |
|
||
| ^1B1g | 3 | 1.2873958 | 35.03182 | 282550.715 | 4.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9904628 | 26.95186 | 217381.454 | 99.04 |
|
||
| ^3B1g | 2 | 1.0137600 | 27.58581 | 222494.611 | 98.81 |
|
||
| ^3B1g | 3 | 1.2414052 | 33.78035 | 272456.952 | 2.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.8130989 | 22.12555 | 178454.588 | 96.55 |
|
||
| ^1B1u | 2 | 0.8606787 | 23.42026 | 188897.137 | 96.21 |
|
||
| ^1B1u | 3 | 1.0786486 | 29.35152 | 236736.003 | 95.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7625873 | 20.75106 | 167368.558 | 99.11 |
|
||
| ^3B1u | 2 | 0.7942125 | 21.61162 | 174309.500 | 98.97 |
|
||
| ^3B1u | 3 | 1.0197423 | 27.74860 | 223807.563 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7100618 | 19.32177 | 155840.561 | 96.25 |
|
||
| ^1B2g | 2 | 0.8845645 | 24.07023 | 194139.473 | 95.85 |
|
||
| ^1B2g | 3 | 1.1036012 | 30.03052 | 242212.472 | 93.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6917925 | 18.82463 | 151830.901 | 98.88 |
|
||
| ^3B2g | 2 | 0.8753900 | 23.82057 | 192125.906 | 98.78 |
|
||
| ^3B2g | 3 | 1.0639877 | 28.95258 | 233518.314 | 98.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7100618 | 19.32177 | 155840.561 | 96.25 |
|
||
| ^1B3g | 2 | 0.8845645 | 24.07023 | 194139.473 | 95.85 |
|
||
| ^1B3g | 3 | 1.1036012 | 30.03052 | 242212.472 | 93.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6917925 | 18.82463 | 151830.901 | 98.88 |
|
||
| ^3B3g | 2 | 0.8753900 | 23.82057 | 192125.906 | 98.78 |
|
||
| ^3B3g | 3 | 1.0639877 | 28.95258 | 233518.314 | 98.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.8130991 | 22.12555 | 178454.620 | 96.55 |
|
||
| ^1Au | 2 | 0.8152327 | 22.18361 | 178922.893 | 96.72 |
|
||
| ^1Au | 3 | 1.3751619 | 37.42006 | 301813.138 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7942149 | 21.61169 | 174310.024 | 98.97 |
|
||
| ^3Au | 2 | 0.8166647 | 22.22258 | 179237.173 | 98.86 |
|
||
| ^3Au | 3 | 1.3157240 | 35.80267 | 288768.036 | 0.05 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.8911393699
|
||
2 ^1Ag -197.8003591753
|
||
3 ^1Ag -197.6997861047
|
||
1 ^3Ag -197.9583598704
|
||
2 ^3Ag -197.9170311799
|
||
3 ^3Ag -197.7578351974
|
||
1 ^1B3u -198.2876242486
|
||
2 ^1B3u -197.9665768704
|
||
3 ^1B3u -197.6997544409
|
||
1 ^3B3u -198.3336179210
|
||
2 ^3B3u -198.0104095597
|
||
3 ^3B3u -197.7366619699
|
||
1 ^1B2u -198.2876242486
|
||
2 ^1B2u -197.9665768704
|
||
3 ^1B2u -197.6997544409
|
||
1 ^3B2u -198.3336179210
|
||
2 ^3B2u -198.0104095597
|
||
3 ^3B2u -197.7366619699
|
||
1 ^1B1g -197.8935747074
|
||
2 ^1B1g -197.8911407376
|
||
3 ^1B1g -197.6200957447
|
||
1 ^3B1g -197.9170287482
|
||
2 ^3B1g -197.8937314909
|
||
3 ^3B1g -197.6660863141
|
||
1 ^1B1u -198.0943925993
|
||
2 ^1B1u -198.0468128482
|
||
3 ^1B1u -197.8288429313
|
||
1 ^3B1u -198.1449042714
|
||
2 ^3B1u -198.1132790105
|
||
3 ^3B1u -197.8877492382
|
||
1 ^1B2g -198.1974296912
|
||
2 ^1B2g -198.0229270041
|
||
3 ^1B2g -197.8038903032
|
||
1 ^3B2g -198.2156990460
|
||
2 ^3B2g -198.0321014916
|
||
3 ^3B2g -197.8435038036
|
||
1 ^1B3g -198.1974296912
|
||
2 ^1B3g -198.0229270041
|
||
3 ^1B3g -197.8038903032
|
||
1 ^3B3g -198.2156990460
|
||
2 ^3B3g -198.0321014916
|
||
3 ^3B3g -197.8435038036
|
||
1 ^1Au -198.0943924531
|
||
2 ^1Au -198.0922588444
|
||
3 ^1Au -197.5323296858
|
||
1 ^3Au -198.1132766250
|
||
2 ^3Au -198.0908268806
|
||
3 ^3Au -197.5917675440
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 7283.540 1862.095
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:13:32 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 1 minute 24 seconds
|
||
Total wall time used in DALTON: 31 minutes 2 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:13:32 2019
|
||
Host name : nazare070.cluster
|