15783 lines
649 KiB
Plaintext
15783 lines
649 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 11:48:04 2019
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Host name : nazare089.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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||
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
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
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||
.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
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Content of the .mol file
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||
----------------------------
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BASIS
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cc-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 2.300
|
||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
|
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*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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Overall default print level: 0
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||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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||
|
||
|
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: 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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|
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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 1.15000000 Isotope 1
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||
|
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The following elements were found: X Y Z
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|
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|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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||
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
|
||
* Group multiplication table
|
||
|
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| 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
|
||
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
|
||
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 1.1500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
|
||
|
||
|
||
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: 1.217108 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.217108
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 14.071650 0.000000 1.000000 0.000000
|
||
IC 14.071650 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 35914.69 MHz ( 1.197985 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 35.217391304348 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 0.39 seconds
|
||
Total CPU time used in HERMIT: 0.41 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
|
||
-26.389348 -1.901557 -0.775682
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.830088
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.830088
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.390474 -1.405894 -0.507444
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.629912
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.629912
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:48:04 2019
|
||
Host name : nazare089.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 -198.528538574 2.59D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998912
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.730833545 5.78D-01 -2.02D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.995926
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.741812368 1.29D-01 -1.10D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999377
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.742796787 4.06D-02 -9.84D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998076
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.742872988 6.67D-03 -7.62D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998430
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.742875223 7.60D-04 -2.24D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998380
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.742875260 8.61D-05 -3.72D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998383
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.742875261 7.17D-06 -5.58D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998383
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.742875261 5.54D-07 -3.87D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.742875260887 5.54D-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 -26.40851118 -1.89786718 -0.82915046 0.68474521 0.90313340
|
||
2.00860577 2.72308491 3.23969250 4.02905945 6.55895724
|
||
6.90312112 8.70221506 8.95849380 10.26244635 13.49030992
|
||
22.16044603
|
||
|
||
2 B3u -0.86481300 0.81406093 1.91624925 3.75802960 6.67542341
|
||
7.26456770 8.80156033 8.90973034
|
||
|
||
3 B2u -0.86481300 0.81406093 1.91624925 3.75802960 6.67542341
|
||
7.26456770 8.80156033 8.90973034
|
||
|
||
4 B1g 2.00860577 6.90312112 8.70221506
|
||
|
||
5 B1u -26.40809895 -1.43447165 0.28641734 0.79769947 1.28248591
|
||
2.40162147 3.17072975 3.49812489 6.05045769 7.71068623
|
||
8.84247417 8.92306680 9.72932072 12.89617881 14.52914983
|
||
22.34861174
|
||
|
||
6 B2g -0.61576865 0.94834604 3.03525581 4.13770287 7.38157496
|
||
8.39949994 9.05951992 9.80481433
|
||
|
||
7 B3g -0.61576865 0.94834604 3.03525581 4.13770287 7.38157496
|
||
8.39949994 9.05951992 9.80481433
|
||
|
||
8 Au 2.40162147 7.71068623 8.92306680
|
||
|
||
E(LUMO) : 0.28641734 au (symmetry 5)
|
||
- E(HOMO) : -0.61576865 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.90218598 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.166 0.034
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.742875260887
|
||
@ Nuclear repulsion: 35.217391304348
|
||
@ Electronic energy: -233.960266565235
|
||
|
||
@ Final gradient norm: 0.000000553639
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:48:04 2019
|
||
Host name : nazare089.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 0.7038 -0.0022 0.0012 -0.0355 -0.0187 -0.0000 0.0311
|
||
2 F :s -0.0112 0.6479 0.2041 0.2031 -0.0639 0.0000 0.0569
|
||
3 F :s 0.0038 -0.0005 -0.0096 0.5237 -0.0922 0.0000 -0.2676
|
||
4 F :s 0.0011 -0.0643 0.1374 -2.0431 0.0993 0.0000 0.6160
|
||
5 F :pz -0.0027 -0.1514 0.6396 0.0998 0.0474 -0.0000 -0.0728
|
||
6 F :pz 0.0014 -0.0060 0.0194 0.0928 0.9822 0.0000 0.8236
|
||
7 F :pz 0.0008 0.0342 -0.0389 -0.1479 -1.0653 0.0000 -0.4932
|
||
8 F :dxx 0.0009 -0.0013 0.0017 0.0515 -0.0023 0.0050 -0.0338
|
||
9 F :dyy 0.0009 -0.0013 0.0017 0.0515 -0.0023 -0.0050 -0.0338
|
||
10 F :dzz 0.0008 0.0036 -0.0061 0.0526 -0.0122 -0.0000 -0.0072
|
||
11 F :dxx 0.0015 -0.0014 -0.0031 0.3689 -0.0581 -0.3381 -0.4142
|
||
12 F :dyy 0.0015 -0.0014 -0.0031 0.3689 -0.0581 0.3381 -0.4142
|
||
13 F :dzz 0.0015 0.0126 -0.0269 0.3793 -0.0942 -0.0000 0.2271
|
||
14 F :fxxz 0.0001 0.0010 -0.0022 -0.0076 -0.0643 0.0091 -0.0610
|
||
15 F :fyyz 0.0001 0.0010 -0.0022 -0.0076 -0.0643 -0.0091 -0.0610
|
||
16 F :fzzz 0.0000 -0.0020 0.0015 -0.0059 -0.0673 0.0000 -0.0507
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s 0.6777 -0.0245 0.2746 0.0000 -0.0000 -0.0763
|
||
2 F :s 3.1012 -0.1783 0.7726 0.0000 -0.0000 -0.2233
|
||
3 F :s -0.9698 0.0432 -0.3188 -0.0000 0.0000 0.0617
|
||
4 F :s 0.5912 0.0972 -0.2349 -0.0000 0.0000 0.0624
|
||
5 F :pz 0.1253 2.5606 0.2078 0.0000 -0.0000 -0.2389
|
||
6 F :pz -0.3439 -4.0109 0.8920 0.0000 -0.0000 3.1732
|
||
7 F :pz -0.0088 -0.1482 -0.2257 0.0000 -0.0000 -0.4322
|
||
8 F :dxx -0.1384 0.0012 -0.1146 -0.0191 -0.4064 0.1473
|
||
9 F :dyy -0.1384 0.0012 -0.1146 0.0191 0.4064 0.1473
|
||
10 F :dzz -0.1384 -0.0017 0.0725 -0.0000 0.0000 -0.2181
|
||
11 F :dxx -0.7729 0.0570 -0.0152 -0.0205 0.1891 -0.0777
|
||
12 F :dyy -0.7729 0.0570 -0.0152 0.0205 -0.1891 -0.0777
|
||
13 F :dzz -0.7581 -0.0051 -0.1506 0.0000 0.0000 0.1404
|
||
14 F :fxxz 0.0355 0.2627 0.0412 -0.3435 0.0255 -0.5612
|
||
15 F :fyyz 0.0355 0.2627 0.0412 0.3435 -0.0255 -0.5612
|
||
16 F :fzzz 0.0122 0.3119 -0.3143 -0.0000 -0.0000 -0.4517
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6694 -0.2227 0.2403 -2.4257 0.1791 -0.0000 0.0187
|
||
2 F :px 0.0085 -0.8904 -0.1365 3.9775 -0.5887 0.0000 2.7365
|
||
3 F :px -0.0298 0.8733 -0.0358 0.2429 0.0448 -0.0000 -0.3380
|
||
4 F :dxz -0.0053 0.0004 0.0063 0.0026 -0.0601 0.0000 -0.4511
|
||
5 F :dxz -0.0213 0.0346 0.6039 0.1121 0.1045 -0.0000 0.2327
|
||
6 F :fxxx -0.0012 0.0629 0.0100 -0.2895 -0.0438 -0.1439 -0.4577
|
||
7 F :fxyy -0.0012 0.0629 0.0100 -0.2895 -0.0438 0.4317 -0.4577
|
||
8 F :fxzz 0.0035 0.0614 0.0062 -0.2817 0.4813 -0.0000 -0.4511
|
||
|
||
Orbital 8
|
||
1 F :px 0.0855
|
||
2 F :px 1.6381
|
||
3 F :px -0.2445
|
||
4 F :dxz 0.6837
|
||
5 F :dxz -0.2860
|
||
6 F :fxxx -0.2977
|
||
7 F :fxyy -0.2977
|
||
8 F :fxzz -0.2662
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6694 -0.2227 0.2403 -2.4257 0.1791 -0.0000 0.0187
|
||
2 F :py 0.0085 -0.8904 -0.1365 3.9775 -0.5887 -0.0000 2.7365
|
||
3 F :py -0.0298 0.8733 -0.0358 0.2429 0.0448 0.0000 -0.3380
|
||
4 F :dyz -0.0053 0.0004 0.0063 0.0026 -0.0601 -0.0000 -0.4511
|
||
5 F :dyz -0.0213 0.0346 0.6039 0.1121 0.1045 0.0000 0.2327
|
||
6 F :fxxy -0.0012 0.0629 0.0100 -0.2895 -0.0438 0.4317 -0.4577
|
||
7 F :fyyy -0.0012 0.0629 0.0100 -0.2895 -0.0438 -0.1439 -0.4577
|
||
8 F :fyzz 0.0035 0.0614 0.0062 -0.2817 0.4813 0.0000 -0.4511
|
||
|
||
Orbital 8
|
||
1 F :py 0.0855
|
||
2 F :py 1.6381
|
||
3 F :py -0.2445
|
||
4 F :dyz 0.6837
|
||
5 F :dyz -0.2860
|
||
6 F :fxxy -0.2977
|
||
7 F :fyyy -0.2977
|
||
8 F :fyzz -0.2662
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0099 0.0382 0.8128
|
||
2 F :dxy 0.6762 0.0410 -0.3782
|
||
3 F :fxyz -0.0182 0.6870 -0.0510
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7034 0.0013 0.0070 0.0625 -0.1344 -0.0000 -0.2606
|
||
2 F :s -0.0127 0.7193 -0.2949 0.1111 -0.7103 -0.0000 -1.0070
|
||
3 F :s 0.0045 0.0030 -0.0077 -0.2222 -0.7452 0.0000 0.0554
|
||
4 F :s -0.0007 0.0389 -0.6907 -0.0050 6.6212 -0.0000 2.9279
|
||
5 F :pz -0.0034 0.1459 0.6886 -0.4626 0.1012 0.0000 -1.0053
|
||
6 F :pz 0.0035 -0.0172 -0.0668 -0.4554 0.3096 -0.0000 0.9284
|
||
7 F :pz 0.0020 -0.0293 0.6701 1.3251 -2.5720 0.0000 -1.3154
|
||
8 F :dxx 0.0010 0.0014 -0.0051 -0.0294 -0.0492 -0.0008 0.0323
|
||
9 F :dyy 0.0010 0.0014 -0.0051 -0.0294 -0.0492 0.0008 0.0323
|
||
10 F :dzz 0.0010 -0.0016 0.0045 -0.0167 -0.0675 -0.0000 0.0050
|
||
11 F :dxx 0.0020 0.0032 -0.0004 -0.1177 -0.5906 0.3736 -0.2417
|
||
12 F :dyy 0.0020 0.0032 -0.0004 -0.1177 -0.5906 -0.3736 -0.2417
|
||
13 F :dzz 0.0010 -0.0019 -0.0031 -0.2407 -0.5779 0.0000 0.6856
|
||
14 F :fxxz -0.0002 0.0004 0.0062 0.0275 -0.0182 0.0046 -0.0688
|
||
15 F :fyyz -0.0002 0.0004 0.0062 0.0275 -0.0182 -0.0046 -0.0688
|
||
16 F :fzzz 0.0000 0.0010 0.0077 0.0350 -0.0154 0.0000 -0.0885
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.5285 0.1072 -0.0000 -0.0565 0.0000
|
||
2 F :s -2.5089 0.5488 -0.0000 -0.0940 0.0000
|
||
3 F :s 1.1849 -0.2230 0.0000 -0.1231 -0.0000
|
||
4 F :s -3.7873 -0.1356 0.0000 1.8223 -0.0000
|
||
5 F :pz -0.2606 -2.4609 0.0000 -0.0515 -0.0000
|
||
6 F :pz 0.2912 4.7644 0.0000 1.3446 0.0000
|
||
7 F :pz 1.2325 0.7471 -0.0000 -0.9191 0.0000
|
||
8 F :dxx 0.1455 -0.0100 0.0724 0.2125 0.4074
|
||
9 F :dyy 0.1455 -0.0100 -0.0724 0.2125 -0.4074
|
||
10 F :dzz 0.1288 -0.0402 0.0000 -0.4575 -0.0000
|
||
11 F :dxx 1.0811 -0.0984 -0.0089 -0.3126 -0.2288
|
||
12 F :dyy 1.0811 -0.0984 0.0089 -0.3126 0.2288
|
||
13 F :dzz 0.8332 -0.9153 -0.0000 0.1671 -0.0000
|
||
14 F :fxxz -0.0194 -0.1622 -0.3572 -0.2448 0.0765
|
||
15 F :fyyz -0.0194 -0.1622 0.3572 -0.2448 -0.0765
|
||
16 F :fzzz -0.0342 -0.3266 -0.0000 -0.2085 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7563 -0.1868 0.4020 -2.5159 -0.0000 -0.2528 -0.1274
|
||
2 F :px -0.0033 -0.9016 -0.6451 4.2381 0.0000 -0.2526 3.4398
|
||
3 F :px 0.0338 1.3692 0.3977 0.0751 0.0000 0.0927 -0.5815
|
||
4 F :dxz 0.0005 0.0098 -0.0009 0.0038 0.0000 -0.5067 -0.2963
|
||
5 F :dxz 0.0021 -0.0072 -0.9385 -0.2276 -0.0000 0.1563 0.1567
|
||
6 F :fxxx 0.0004 0.0619 0.0496 -0.2905 -0.1448 -0.0026 -0.5406
|
||
7 F :fxyy 0.0004 0.0619 0.0496 -0.2905 0.4344 -0.0026 -0.5406
|
||
8 F :fxzz 0.0011 0.0619 0.0317 -0.3232 -0.0000 0.4390 -0.5431
|
||
|
||
Orbital 8
|
||
1 F :px 0.4223
|
||
2 F :px -1.8475
|
||
3 F :px -0.0784
|
||
4 F :dxz -0.6292
|
||
5 F :dxz 0.7618
|
||
6 F :fxxx 0.3194
|
||
7 F :fxyy 0.3194
|
||
8 F :fxzz -0.1653
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7563 -0.1868 0.4020 -2.5159 -0.0000 -0.2528 -0.1274
|
||
2 F :py -0.0033 -0.9016 -0.6451 4.2381 0.0000 -0.2526 3.4398
|
||
3 F :py 0.0338 1.3692 0.3977 0.0751 0.0000 0.0927 -0.5815
|
||
4 F :dyz 0.0005 0.0098 -0.0009 0.0038 0.0000 -0.5067 -0.2963
|
||
5 F :dyz 0.0021 -0.0072 -0.9385 -0.2276 -0.0000 0.1563 0.1567
|
||
6 F :fxxy 0.0004 0.0619 0.0496 -0.2905 0.4344 -0.0026 -0.5406
|
||
7 F :fyyy 0.0004 0.0619 0.0496 -0.2905 -0.1448 -0.0026 -0.5406
|
||
8 F :fyzz 0.0011 0.0619 0.0317 -0.3232 -0.0000 0.4390 -0.5431
|
||
|
||
Orbital 8
|
||
1 F :py 0.4223
|
||
2 F :py -1.8475
|
||
3 F :py -0.0784
|
||
4 F :dyz -0.6292
|
||
5 F :dyz 0.7618
|
||
6 F :fxxy 0.3194
|
||
7 F :fyyy 0.3194
|
||
8 F :fyzz -0.1653
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0016 -0.1448 -0.8148
|
||
2 F :dxy 0.7472 0.0178 0.4576
|
||
3 F :fxyz 0.0091 0.7144 -0.1529
|
||
|
||
Total CPU time used in SIRIUS : 0.21 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:48:04 2019
|
||
Host name : nazare089.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4085
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4081
|
||
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 : -199.2466000866711511
|
||
Iter. 1: Coupled cluster CC2 energy : -199.2465737376492143
|
||
Iter. 2: Coupled cluster CC2 energy : -199.2507715320912780
|
||
Iter. 3: Coupled cluster CC2 energy : -199.2512248727406927
|
||
Iter. 4: Coupled cluster CC2 energy : -199.2511777954214836
|
||
Iter. 5: Coupled cluster CC2 energy : -199.2511756676641710
|
||
Iter. 6: Coupled cluster CC2 energy : -199.2511802515218733
|
||
Iter. 7: Coupled cluster CC2 energy : -199.2511799285896643
|
||
Iter. 8: Coupled cluster CC2 energy : -199.2511799241757728
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.251179924176
|
||
Final 2-norm of the CC vector function: 2.22254242D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7428752609
|
||
|
||
Total MP2 energy: -199.2466000867
|
||
|
||
Total CC2 energy: -199.2511799242
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0877594819 29.5994411888
|
||
2 1.0949450488 29.7949704129
|
||
3 1.1396502716 31.0114614052
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.163420442321325
|
||
@@ 1 2 -198.156234875331393
|
||
@@ 1 3 -198.111529652585347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1427 %
|
||
|
||
Double Excitation Contribution : 4.8573 %
|
||
|
||
||T1||/||T2|| : 4.4258
|
||
|
||
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 | | 0.569171 |
|
||
| 5 5 | 1 1 | 41 | | -0.743995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.057806 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.077869 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.079991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
Printed all single excitations greater than 0.195082
|
||
|
||
Printed all double excitations greater than 0.044079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9336 %
|
||
|
||
Double Excitation Contribution : 3.0664 %
|
||
|
||
||T1||/||T2|| : 5.6224
|
||
|
||
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 | | 0.675827 |
|
||
| 7 7 | 1 1 | 62 | | -0.675827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.036190 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.036190 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | 0.054299 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.054299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.196910
|
||
|
||
Printed all double excitations greater than 0.035022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2529 %
|
||
|
||
Double Excitation Contribution : 4.7471 %
|
||
|
||
||T1||/||T2|| : 4.4794
|
||
|
||
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 | | 0.593986 |
|
||
| 2 2 | 1 1 | 27 | | 0.281842 |
|
||
| 3 3 | 1 1 | 34 | | 0.281842 |
|
||
| 5 5 | 1 1 | 41 | | 0.322081 |
|
||
| 6 6 | 1 1 | 55 | | -0.401741 |
|
||
| 7 7 | 1 1 | 62 | | -0.401741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.048426 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.057444 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.057444 |
|
||
| 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.044957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195195
|
||
|
||
Printed all double excitations greater than 0.043576
|
||
|
||
--------------------------
|
||
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. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9898851516 26.9361451848
|
||
2 1.0328042096 28.1040321601
|
||
3 1.0620553677 28.8999966630
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.261294772543664
|
||
@@ 1 2 -198.218375714614012
|
||
@@ 1 3 -198.189124556466766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2536 % / 0.5454 %
|
||
|
||
||T1||/||T2|| : 11.1431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.277719 |
|
||
| 3 3 | 1 1 | 34 | | 0.277719 |
|
||
| 5 5 | 1 1 | 41 | | 0.622653 |
|
||
| 6 6 | 1 1 | 55 | | 0.456120 |
|
||
| 7 7 | 1 1 | 62 | | 0.456120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.020415 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.018934 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.018934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.199199
|
||
|
||
|
||
Printed all double excitations greater than 0.017876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3201 % / 0.6721 %
|
||
|
||
||T1||/||T2|| : 9.9893
|
||
|
||
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 | | 0.507160 |
|
||
| 5 5 | 1 1 | 41 | | 0.655651 |
|
||
| 5 5 | 2 1 | 42 | | -0.219811 |
|
||
| 6 6 | 1 1 | 55 | | -0.304566 |
|
||
| 7 7 | 1 1 | 62 | | -0.304566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.023878 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.020951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.199005
|
||
|
||
|
||
Printed all double excitations greater than 0.019922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2844 % / 0.6133 %
|
||
|
||
||T1||/||T2|| : 10.5070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.288427 |
|
||
| 3 3 | 1 1 | 34 | | 0.288427 |
|
||
| 6 6 | 1 1 | 55 | | -0.640994 |
|
||
| 7 7 | 1 1 | 62 | | 0.640994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.024222 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.021320 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.022312 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | 0.021320 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.022312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199100
|
||
|
||
|
||
Printed all double excitations greater than 0.018949
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3144169469 8.5557203441
|
||
2 0.9087244997 24.7276515013
|
||
3 1.0507770162 28.5930971063
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.936762977280864
|
||
@@ 2 2 -198.342455424513986
|
||
@@ 2 3 -198.200402907995226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9322 %
|
||
|
||
Double Excitation Contribution : 3.0678 %
|
||
|
||
||T1||/||T2|| : 5.6211
|
||
|
||
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 | | 0.964695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.086144 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.046438 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.037209 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.039006 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.038255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.196908
|
||
|
||
Printed all double excitations greater than 0.035030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5947 %
|
||
|
||
Double Excitation Contribution : 4.4053 %
|
||
|
||
||T1||/||T2|| : 4.6583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.953379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | -0.042315 |
|
||
| 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.043796 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.075910 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.048480 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.044695 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.043003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
Printed all single excitations greater than 0.195545
|
||
|
||
Printed all double excitations greater than 0.041978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4926 %
|
||
|
||
Double Excitation Contribution : 5.5074 %
|
||
|
||
||T1||/||T2|| : 4.1422
|
||
|
||
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 | | 0.965022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.050258 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.048223 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.061450 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.123404 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.062222 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.051950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.194415
|
||
|
||
Printed all double excitations greater than 0.046936
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2580651448 7.0223098070
|
||
2 0.8868068277 24.1312413088
|
||
3 1.0228662935 27.8336077083
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.993114779351629
|
||
@@ 2 2 -198.364373096467773
|
||
@@ 2 3 -198.228313630660466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2574 % / 0.6837 %
|
||
|
||
||T1||/||T2|| : 10.2595
|
||
|
||
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 | | 0.971626 |
|
||
| 5 6 | 2 1 | 39 | | -0.201034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.037873 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022049 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.024403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.199057
|
||
|
||
|
||
Printed all double excitations greater than 0.019402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5808 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4709 % / 0.9483 %
|
||
|
||
||T1||/||T2|| : 8.3345
|
||
|
||
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 | | -0.218839 |
|
||
| 5 6 | 2 1 | 39 | | 0.944201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.039364 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.035619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.198576
|
||
|
||
|
||
Printed all double excitations greater than 0.023826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7944 % / 1.3423 %
|
||
|
||
||T1||/||T2|| : 6.7675
|
||
|
||
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 | | 0.954179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.029345 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.055567 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.030097 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.062323 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.031376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.197852
|
||
|
||
|
||
Printed all double excitations greater than 0.029235
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3144169469 8.5557203441
|
||
2 0.9087244997 24.7276515013
|
||
3 1.0507770162 28.5930971063
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.936762977280836
|
||
@@ 3 2 -198.342455424513986
|
||
@@ 3 3 -198.200402907995226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9322 %
|
||
|
||
Double Excitation Contribution : 3.0678 %
|
||
|
||
||T1||/||T2|| : 5.6211
|
||
|
||
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 | | 0.964695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.046438 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.039006 |
|
||
| 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.037209 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.086144 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.038255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.196908
|
||
|
||
Printed all double excitations greater than 0.035030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5947 %
|
||
|
||
Double Excitation Contribution : 4.4053 %
|
||
|
||
||T1||/||T2|| : 4.6583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.953379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | -0.042315 |
|
||
| 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.043796 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.075910 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.048480 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.043003 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.044695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
Printed all single excitations greater than 0.195545
|
||
|
||
Printed all double excitations greater than 0.041978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4926 %
|
||
|
||
Double Excitation Contribution : 5.5074 %
|
||
|
||
||T1||/||T2|| : 4.1422
|
||
|
||
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 | | 0.965022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.050258 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.048223 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.051950 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.061450 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.123404 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.062222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.194415
|
||
|
||
Printed all double excitations greater than 0.046936
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2580651448 7.0223098070
|
||
2 0.8868068277 24.1312413088
|
||
3 1.0228662935 27.8336077083
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.993114779351629
|
||
@@ 3 2 -198.364373096467745
|
||
@@ 3 3 -198.228313630660466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2574 % / 0.6837 %
|
||
|
||
||T1||/||T2|| : 10.2595
|
||
|
||
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 | | 0.971626 |
|
||
| 5 7 | 2 1 | 42 | | -0.201034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022049 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.037873 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.024403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.199057
|
||
|
||
|
||
Printed all double excitations greater than 0.019402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5808 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4709 % / 0.9483 %
|
||
|
||
||T1||/||T2|| : 8.3345
|
||
|
||
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 | | -0.218839 |
|
||
| 5 7 | 2 1 | 42 | | 0.944201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.039364 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.035619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.198576
|
||
|
||
|
||
Printed all double excitations greater than 0.023826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7944 % / 1.3423 %
|
||
|
||
||T1||/||T2|| : 6.7675
|
||
|
||
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 | | 0.954179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.055567 |
|
||
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.029345 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.030097 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.062323 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.031376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.197852
|
||
|
||
|
||
Printed all double excitations greater than 0.029235
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0912096420 29.6933248212
|
||
2 1.0949448229 29.7949642640
|
||
3 1.1747595244 31.9668327739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.159970282208917
|
||
@@ 4 2 -198.156235101300751
|
||
@@ 4 3 -198.076420399733763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9421 %
|
||
|
||
Double Excitation Contribution : 3.0579 %
|
||
|
||
||T1||/||T2|| : 5.6305
|
||
|
||
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 | | 0.668011 |
|
||
| 7 6 | 1 1 | 24 | | -0.668002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.052124 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.052125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.196918
|
||
|
||
Printed all double excitations greater than 0.034974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6036 %
|
||
|
||
Double Excitation Contribution : 3.3964 %
|
||
|
||
||T1||/||T2|| : 5.3332
|
||
|
||
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 | | 0.674677 |
|
||
| 7 6 | 1 1 | 24 | | 0.674675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.054208 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.054209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.196574
|
||
|
||
Printed all double excitations greater than 0.036859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2156 %
|
||
|
||
Double Excitation Contribution : 5.7844 %
|
||
|
||
||T1||/||T2|| : 4.0358
|
||
|
||
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 | | 0.670396 |
|
||
| 3 2 | 1 1 | 7 | | 0.670421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.091145 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.091142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.194129
|
||
|
||
Printed all double excitations greater than 0.048101
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0620553299 28.8999956348
|
||
2 1.0921864459 29.7199050071
|
||
3 1.1659389087 31.7268116090
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.189124594252092
|
||
@@ 4 2 -198.158993478320866
|
||
@@ 4 3 -198.085241015512992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2844 % / 0.6133 %
|
||
|
||
||T1||/||T2|| : 10.5069
|
||
|
||
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 | | 0.288429 |
|
||
| 3 2 | 1 1 | 7 | | 0.288427 |
|
||
| 6 7 | 1 1 | 31 | | 0.640993 |
|
||
| 7 6 | 1 1 | 24 | | 0.640993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.021321 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.022313 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.021321 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.022313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199100
|
||
|
||
|
||
Printed all double excitations greater than 0.018949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8290 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3742 % / 0.7968 %
|
||
|
||
||T1||/||T2|| : 9.1866
|
||
|
||
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 | | -0.674959 |
|
||
| 7 6 | 1 1 | 24 | | 0.674963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.025178 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.026393 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.025178 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.026393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
|
||
Printed all single excitations greater than 0.198826
|
||
|
||
|
||
Printed all double excitations greater than 0.021643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9691 % / 1.5622 %
|
||
|
||
||T1||/||T2|| : 6.2053
|
||
|
||
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 | | 0.641695 |
|
||
| 3 2 | 1 1 | 7 | | 0.641619 |
|
||
| 6 7 | 1 1 | 31 | | -0.273652 |
|
||
| 7 6 | 1 1 | 24 | | -0.273631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.043676 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.043680 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.047288 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.047293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.197452
|
||
|
||
|
||
Printed all double excitations greater than 0.031820
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7156038596 19.4725715652
|
||
2 0.9468802873 25.7659232979
|
||
3 1.0260756574 27.9209389420
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.535576064595631
|
||
@@ 5 2 -198.304299636898435
|
||
@@ 5 3 -198.225104266776015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0214 %
|
||
|
||
Double Excitation Contribution : 2.9786 %
|
||
|
||
||T1||/||T2|| : 5.7073
|
||
|
||
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 | | 0.233107 |
|
||
| 3 7 | 1 1 | 63 | | 0.233107 |
|
||
| 5 1 | 1 2 | 15 | | 0.910991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.080004 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.047391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.196999
|
||
|
||
Printed all double excitations greater than 0.034517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3489 %
|
||
|
||
Double Excitation Contribution : 3.6511 %
|
||
|
||
||T1||/||T2|| : 5.1370
|
||
|
||
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 | | 0.691966 |
|
||
| 3 7 | 1 1 | 63 | | -0.691966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.060665 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.060665 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.062836 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.062836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.196315
|
||
|
||
Printed all double excitations greater than 0.038216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3560 %
|
||
|
||
Double Excitation Contribution : 4.6440 %
|
||
|
||
||T1||/||T2|| : 4.5313
|
||
|
||
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 | | 0.611171 |
|
||
| 3 7 | 1 1 | 63 | | 0.611171 |
|
||
| 5 1 | 1 2 | 15 | | -0.292692 |
|
||
| 5 1 | 2 2 | 16 | | -0.289421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.071610 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.071610 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.060232 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.049146 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.049146 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.060232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.195301
|
||
|
||
Printed all double excitations greater than 0.043100
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4987743776 13.5723412226
|
||
2 0.8873603411 24.1463031735
|
||
3 0.9232970258 25.1241901095
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.752405546588193
|
||
@@ 5 2 -198.363819583105879
|
||
@@ 5 3 -198.327882898354687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4718 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1467 % / 0.3816 %
|
||
|
||
||T1||/||T2|| : 13.7226
|
||
|
||
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 | | 0.966666 |
|
||
| 5 1 | 2 2 | 16 | | -0.228070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199471
|
||
|
||
|
||
Printed all double excitations greater than 0.014536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9688 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4331 % / 0.5981 %
|
||
|
||
||T1||/||T2|| : 9.7967
|
||
|
||
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 | | 0.683271 |
|
||
| 3 7 | 1 1 | 63 | | 0.683271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.028528 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.028528 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.020990 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.024966 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.024966 |
|
||
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.020990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.198966
|
||
|
||
|
||
Printed all double excitations greater than 0.020309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4387 % / 0.8024 %
|
||
|
||
||T1||/||T2|| : 8.9207
|
||
|
||
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 | | -0.697171 |
|
||
| 3 7 | 1 1 | 63 | | 0.697171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.029390 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.029390 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.025067 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.025067 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.027979 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.027979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198755
|
||
|
||
|
||
Printed all double excitations greater than 0.022280
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5390173339 14.6674077680
|
||
2 0.8163096424 22.2129153144
|
||
3 1.0246535771 27.8822421683
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.712162590296344
|
||
@@ 6 2 -198.434870281746669
|
||
@@ 6 3 -198.226526347085212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6735 %
|
||
|
||
Double Excitation Contribution : 4.3265 %
|
||
|
||
||T1||/||T2|| : 4.7025
|
||
|
||
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 | | 0.958938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.058264 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.117792 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.050218 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.047394 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.056252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.195626
|
||
|
||
Printed all double excitations greater than 0.041601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0100 %
|
||
|
||
Double Excitation Contribution : 3.9900 %
|
||
|
||
||T1||/||T2|| : 4.9053
|
||
|
||
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 | | 0.971803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.084898 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.047865 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.056763 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.045905 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.047591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.195969
|
||
|
||
Printed all double excitations greater than 0.039950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2700 %
|
||
|
||
Double Excitation Contribution : 3.7300 %
|
||
|
||
||T1||/||T2|| : 5.0803
|
||
|
||
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 | | 0.953698 |
|
||
| 5 2 | 2 1 | 16 | | -0.207127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.074767 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.040693 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.044910 |
|
||
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.047976 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.045112 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.042447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.196235
|
||
|
||
Printed all double excitations greater than 0.038627
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4930074261 13.4154144913
|
||
2 0.7965254099 21.6745589605
|
||
3 1.0154756672 27.6324985355
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.758172498028443
|
||
@@ 6 2 -198.454654514321618
|
||
@@ 6 3 -198.235704256994580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2749 % / 0.8767 %
|
||
|
||
||T1||/||T2|| : 9.2647
|
||
|
||
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 | | 0.971383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.027169 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.048404 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.023021 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.027437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.021463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4963 % / 0.8838 %
|
||
|
||
||T1||/||T2|| : 8.4532
|
||
|
||
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 | | 0.982736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.041508 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.040042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198615
|
||
|
||
|
||
Printed all double excitations greater than 0.023496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4092 % / 0.8413 %
|
||
|
||
||T1||/||T2|| : 8.8865
|
||
|
||
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 | | 0.953565 |
|
||
| 5 2 | 2 1 | 16 | | -0.263413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.035779 |
|
||
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.038119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022365
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5390173339 14.6674077680
|
||
2 0.8163096424 22.2129153144
|
||
3 1.0246535771 27.8822421683
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.712162590296373
|
||
@@ 7 2 -198.434870281746640
|
||
@@ 7 3 -198.226526347085183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6735 %
|
||
|
||
Double Excitation Contribution : 4.3265 %
|
||
|
||
||T1||/||T2|| : 4.7025
|
||
|
||
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 | | 0.958938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.058264 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.050218 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.117792 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.056252 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.047394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.195626
|
||
|
||
Printed all double excitations greater than 0.041601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0100 %
|
||
|
||
Double Excitation Contribution : 3.9900 %
|
||
|
||
||T1||/||T2|| : 4.9053
|
||
|
||
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 | | 0.971803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.084898 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.047865 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.056763 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.045905 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.047591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.195969
|
||
|
||
Printed all double excitations greater than 0.039950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2700 %
|
||
|
||
Double Excitation Contribution : 3.7300 %
|
||
|
||
||T1||/||T2|| : 5.0803
|
||
|
||
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 | | 0.953698 |
|
||
| 5 3 | 2 1 | 19 | | -0.207127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.074767 |
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.044910 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.040693 |
|
||
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.047976 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.042447 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.045112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.196235
|
||
|
||
Printed all double excitations greater than 0.038627
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4930074261 13.4154144913
|
||
2 0.7965254099 21.6745589605
|
||
3 1.0154756672 27.6324985355
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.758172498028443
|
||
@@ 7 2 -198.454654514321618
|
||
@@ 7 3 -198.235704256994552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2749 % / 0.8767 %
|
||
|
||
||T1||/||T2|| : 9.2647
|
||
|
||
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 | | 0.971383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.027169 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.048404 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.027437 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.023021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.021463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4963 % / 0.8838 %
|
||
|
||
||T1||/||T2|| : 8.4532
|
||
|
||
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 | | 0.982736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.041508 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.040042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198615
|
||
|
||
|
||
Printed all double excitations greater than 0.023496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4092 % / 0.8413 %
|
||
|
||
||T1||/||T2|| : 8.8865
|
||
|
||
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 | | 0.953565 |
|
||
| 5 3 | 2 1 | 19 | | -0.263413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.035779 |
|
||
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.038119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022365
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9464618474 25.7545369704
|
||
2 0.9468807058 25.7659346878
|
||
3 1.3214068346 35.9573090740
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.304718076750589
|
||
@@ 8 2 -198.304299218330158
|
||
@@ 8 3 -197.929773089576372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5023 %
|
||
|
||
Double Excitation Contribution : 3.4977 %
|
||
|
||
||T1||/||T2|| : 5.2526
|
||
|
||
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 | | -0.691889 |
|
||
| 3 6 | 1 1 | 24 | | 0.692258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.060419 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.060386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.196471
|
||
|
||
Printed all double excitations greater than 0.037404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3489 %
|
||
|
||
Double Excitation Contribution : 3.6511 %
|
||
|
||
||T1||/||T2|| : 5.1371
|
||
|
||
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 | | 0.692185 |
|
||
| 3 6 | 1 1 | 24 | | 0.691747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.060645 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.060682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196315
|
||
|
||
Printed all double excitations greater than 0.038215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5657 %
|
||
|
||
Double Excitation Contribution : 5.4343 %
|
||
|
||
||T1||/||T2|| : 4.1715
|
||
|
||
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 | | 0.686657 |
|
||
| 7 2 | 1 1 | 7 | | 0.686637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.086469 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.086471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.194490
|
||
|
||
Printed all double excitations greater than 0.046623
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9232981467 25.1242206105
|
||
2 0.9471911478 25.7743822438
|
||
3 1.3080297592 35.5933003358
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.327881777465734
|
||
@@ 8 2 -198.303988776347182
|
||
@@ 8 3 -197.943150164969438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4387 % / 0.8023 %
|
||
|
||
||T1||/||T2|| : 8.9208
|
||
|
||
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 | | 0.697179 |
|
||
| 3 6 | 1 1 | 24 | | 0.697164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.029388 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.029388 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.027976 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.027977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198755
|
||
|
||
|
||
Printed all double excitations greater than 0.022280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4846 % / 0.8987 %
|
||
|
||
||T1||/||T2|| : 8.4434
|
||
|
||
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 | | 0.699656 |
|
||
| 3 6 | 1 1 | 24 | | -0.699655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.030555 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.030555 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.029084 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.029084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198612
|
||
|
||
|
||
Printed all double excitations greater than 0.023523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8203 % / 1.3891 %
|
||
|
||
||T1||/||T2|| : 6.6530
|
||
|
||
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 | | 0.696157 |
|
||
| 7 2 | 1 1 | 7 | | 0.696116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.040802 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.044291 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.040807 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.044297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.197778
|
||
|
||
|
||
Printed all double excitations greater than 0.029728
|
||
|
||
|
||
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 : -199.2511799241757728
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2439054889186423
|
||
Iter. 2: Coupled cluster CCSD energy : -199.2507185099156857
|
||
Iter. 3: Coupled cluster CCSD energy : -199.2515674708390918
|
||
Iter. 4: Coupled cluster CCSD energy : -199.2516368760779812
|
||
Iter. 5: Coupled cluster CCSD energy : -199.2516477110744120
|
||
Iter. 6: Coupled cluster CCSD energy : -199.2516384146171333
|
||
Iter. 7: Coupled cluster CCSD energy : -199.2516360804044666
|
||
Iter. 8: Coupled cluster CCSD energy : -199.2516357952675037
|
||
Iter. 9: Coupled cluster CCSD energy : -199.2516356713384198
|
||
Iter. 10: Coupled cluster CCSD energy : -199.2516356632716281
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.251635663272
|
||
Final 2-norm of the CC vector function: 7.18789532D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7428752609
|
||
|
||
Total RSTAR energy: -199.2511799242
|
||
|
||
Total CCSD energy: -199.2516356633
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.8066839258 21.9509862400
|
||
2 0.8164696947 22.2172705581
|
||
3 1.0664546511 29.0197072539
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.444951737506841
|
||
@@ 1 2 -198.435165968577763
|
||
@@ 1 3 -198.185181012158239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8242 %
|
||
|
||
Double Excitation Contribution : 99.1758 %
|
||
|
||
||T1||/||T2|| : 0.0912
|
||
|
||
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 | | -0.061122 |
|
||
| 7 7 | 1 1 | 62 | | 0.061122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.612834 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.219578 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.612834 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.219578 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.234975 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.234975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.018157
|
||
|
||
Printed all double excitations greater than 0.199174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5270 %
|
||
|
||
Double Excitation Contribution : 96.4730 %
|
||
|
||
||T1||/||T2|| : 0.1912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.161702 |
|
||
| 6 6 | 1 1 | 55 | | -0.059107 |
|
||
| 7 7 | 1 1 | 62 | | -0.059107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.599307 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.212069 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.599307 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.212069 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.241000 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.241000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.037560
|
||
|
||
Printed all double excitations greater than 0.196441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3031 %
|
||
|
||
Double Excitation Contribution : 10.6969 %
|
||
|
||
||T1||/||T2|| : 2.8894
|
||
|
||
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 | | 0.414884 |
|
||
| 5 5 | 1 1 | 41 | | -0.813343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.073238 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.176458 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.123987 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.087886 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.087886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.189001
|
||
|
||
Printed all double excitations greater than 0.065412
|
||
|
||
--------------------------
|
||
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 0.9830492487 26.7501308045
|
||
2 1.0255106626 27.9055646502
|
||
3 1.0612167655 28.8771771349
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.268586414542312
|
||
@@ 1 2 -198.226125000717246
|
||
@@ 1 3 -198.190418897815874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2331 % / 0.8491 %
|
||
|
||
||T1||/||T2|| : 9.5608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.273669 |
|
||
| 3 3 | 1 1 | 34 | | 0.273669 |
|
||
| 5 5 | 1 1 | 41 | | 0.682030 |
|
||
| 6 6 | 1 1 | 55 | | 0.412499 |
|
||
| 7 7 | 1 1 | 62 | | 0.412499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.027101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3008 % / 0.8816 %
|
||
|
||
||T1||/||T2|| : 9.1421
|
||
|
||
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 | | 0.485436 |
|
||
| 2 2 | 1 1 | 27 | | -0.222138 |
|
||
| 3 3 | 1 1 | 34 | | -0.222138 |
|
||
| 5 5 | 1 1 | 41 | | 0.604072 |
|
||
| 5 5 | 2 1 | 42 | | -0.220292 |
|
||
| 6 6 | 1 1 | 55 | | -0.341106 |
|
||
| 7 7 | 1 1 | 62 | | -0.341106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.028377 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.023927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198814
|
||
|
||
|
||
Printed all double excitations greater than 0.021747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1974 % / 0.6655 %
|
||
|
||
||T1||/||T2|| : 10.7185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.334012 |
|
||
| 3 3 | 1 1 | 34 | | 0.334012 |
|
||
| 6 6 | 1 1 | 55 | | -0.618528 |
|
||
| 7 7 | 1 1 | 62 | | 0.618528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.024999 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.020816 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.020816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018579
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3125822414 8.5057954684
|
||
2 0.9142306838 24.8774823946
|
||
3 1.0590129375 28.8172079265
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.939053421854595
|
||
@@ 2 2 -198.337404979429834
|
||
@@ 2 3 -198.192622725739085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0700 %
|
||
|
||
Double Excitation Contribution : 3.9300 %
|
||
|
||
||T1||/||T2|| : 4.9442
|
||
|
||
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 | | 0.959399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.112796 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.049534 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.048161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.196031
|
||
|
||
Printed all double excitations greater than 0.039648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1734 %
|
||
|
||
Double Excitation Contribution : 4.8266 %
|
||
|
||
||T1||/||T2|| : 4.4405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.943467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.058732 |
|
||
| 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.044381 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.043958 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.068735 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.050319 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.053331 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.048808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.195114
|
||
|
||
Printed all double excitations greater than 0.043939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5308 %
|
||
|
||
Double Excitation Contribution : 6.4692 %
|
||
|
||
||T1||/||T2|| : 3.8024
|
||
|
||
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 | | 0.954124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.051716 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.149053 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.067328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.193423
|
||
|
||
Printed all double excitations greater than 0.050869
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2550571188 6.9404572558
|
||
2 0.8898396918 24.2137697389
|
||
3 1.0306485610 28.0453739788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.996578544449193
|
||
@@ 2 2 -198.361795971467870
|
||
@@ 2 3 -198.220987102271806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2030 % / 0.8725 %
|
||
|
||
||T1||/||T2|| : 9.5904
|
||
|
||
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 | | 0.969599 |
|
||
| 5 6 | 2 1 | 39 | | -0.206698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.045530 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.023519 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.029518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198922
|
||
|
||
|
||
Printed all double excitations greater than 0.020742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3380 % / 1.0699 %
|
||
|
||
||T1||/||T2|| : 8.3681
|
||
|
||
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 | | -0.263042 |
|
||
| 5 6 | 2 1 | 39 | | 0.930122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.032092 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.034183 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.025672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.198587
|
||
|
||
|
||
Printed all double excitations greater than 0.023732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6262 % / 1.6086 %
|
||
|
||
||T1||/||T2|| : 6.6142
|
||
|
||
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 | | 0.937373 |
|
||
| 5 6 | 2 1 | 39 | | 0.227920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.052028 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.077363 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.035015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.197753
|
||
|
||
|
||
Printed all double excitations greater than 0.029898
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3125822414 8.5057954684
|
||
2 0.9142306838 24.8774823946
|
||
3 1.0590129375 28.8172079265
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.939053421854595
|
||
@@ 3 2 -198.337404979429834
|
||
@@ 3 3 -198.192622725739085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0700 %
|
||
|
||
Double Excitation Contribution : 3.9300 %
|
||
|
||
||T1||/||T2|| : 4.9442
|
||
|
||
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 | | 0.959399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.049534 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.048161 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.112796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.196031
|
||
|
||
Printed all double excitations greater than 0.039648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1734 %
|
||
|
||
Double Excitation Contribution : 4.8266 %
|
||
|
||
||T1||/||T2|| : 4.4405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.943467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.043958 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.058732 |
|
||
| 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.044381 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.068735 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.050319 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.048808 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.053331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.195114
|
||
|
||
Printed all double excitations greater than 0.043939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5308 %
|
||
|
||
Double Excitation Contribution : 6.4692 %
|
||
|
||
||T1||/||T2|| : 3.8024
|
||
|
||
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 | | 0.954124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.051716 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.149053 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.067328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.193423
|
||
|
||
Printed all double excitations greater than 0.050869
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2550571188 6.9404572558
|
||
2 0.8898396918 24.2137697389
|
||
3 1.0306485610 28.0453739788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.996578544449193
|
||
@@ 3 2 -198.361795971467870
|
||
@@ 3 3 -198.220987102271806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2030 % / 0.8725 %
|
||
|
||
||T1||/||T2|| : 9.5904
|
||
|
||
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 | | 0.969599 |
|
||
| 5 7 | 2 1 | 42 | | -0.206698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.023519 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.045530 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.029518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198922
|
||
|
||
|
||
Printed all double excitations greater than 0.020742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3380 % / 1.0699 %
|
||
|
||
||T1||/||T2|| : 8.3681
|
||
|
||
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 | | -0.263042 |
|
||
| 5 7 | 2 1 | 42 | | 0.930122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.032092 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.034183 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.025672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.198587
|
||
|
||
|
||
Printed all double excitations greater than 0.023732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6262 % / 1.6086 %
|
||
|
||
||T1||/||T2|| : 6.6142
|
||
|
||
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 | | 0.937373 |
|
||
| 5 7 | 2 1 | 42 | | 0.227920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.052028 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.077363 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.035015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.197753
|
||
|
||
|
||
Printed all double excitations greater than 0.029898
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8066840087 21.9509884956
|
||
2 1.0927367267 29.7348789092
|
||
3 1.0972303547 29.8571567485
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.444951654613305
|
||
@@ 4 2 -198.158898936621199
|
||
@@ 4 3 -198.154405308574610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4425 %
|
||
|
||
Double Excitation Contribution : 99.5575 %
|
||
|
||
||T1||/||T2|| : 0.0667
|
||
|
||
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 | | -0.044783 |
|
||
| 7 6 | 1 1 | 24 | | -0.044783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.898060 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.344332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.013303
|
||
|
||
Printed all double excitations greater than 0.199557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9423 %
|
||
|
||
Double Excitation Contribution : 3.0577 %
|
||
|
||
||T1||/||T2|| : 5.6307
|
||
|
||
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 | | 0.263837 |
|
||
| 3 2 | 1 1 | 7 | | -0.263837 |
|
||
| 6 7 | 1 1 | 31 | | 0.643485 |
|
||
| 7 6 | 1 1 | 24 | | -0.643485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.046495 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.046495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196919
|
||
|
||
Printed all double excitations greater than 0.034972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2026 %
|
||
|
||
Double Excitation Contribution : 3.7974 %
|
||
|
||
||T1||/||T2|| : 5.0333
|
||
|
||
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 | | 0.250307 |
|
||
| 3 2 | 1 1 | 7 | | 0.250307 |
|
||
| 6 7 | 1 1 | 31 | | 0.646173 |
|
||
| 7 6 | 1 1 | 24 | | 0.646173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.041114 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.047039 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.047338 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.047338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196166
|
||
|
||
Printed all double excitations greater than 0.038974
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7842806354 21.3413616993
|
||
2 1.0612140759 28.8771039478
|
||
3 1.0932911013 29.7499642111
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.467355027833378
|
||
@@ 4 2 -198.190421587391199
|
||
@@ 4 3 -198.158344561961570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6115 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1790 % / 98.2095 %
|
||
|
||
||T1||/||T2|| : 0.1280
|
||
|
||
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 | | 0.086327 |
|
||
| 7 6 | 1 1 | 24 | | -0.086327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.908644 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.293530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.025389
|
||
|
||
|
||
Printed all double excitations greater than 0.198382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1974 % / 0.6655 %
|
||
|
||
||T1||/||T2|| : 10.7183
|
||
|
||
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 | | 0.334017 |
|
||
| 3 2 | 1 1 | 7 | | 0.334017 |
|
||
| 6 7 | 1 1 | 31 | | 0.618525 |
|
||
| 7 6 | 1 1 | 24 | | 0.618525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.020809 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.020809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2267 % / 0.9180 %
|
||
|
||
||T1||/||T2|| : 9.2928
|
||
|
||
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 | | -0.277121 |
|
||
| 3 2 | 1 1 | 7 | | 0.277121 |
|
||
| 6 7 | 1 1 | 31 | | -0.645325 |
|
||
| 7 6 | 1 1 | 24 | | 0.645325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.025264 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023125 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.023125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.198852
|
||
|
||
|
||
Printed all double excitations greater than 0.021399
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7129464495 19.4002597596
|
||
2 0.9512364072 25.8844593497
|
||
3 1.0381787188 28.2502799947
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.538689213728475
|
||
@@ 5 2 -198.300399256112655
|
||
@@ 5 3 -198.213456944514235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0713 %
|
||
|
||
Double Excitation Contribution : 3.9287 %
|
||
|
||
||T1||/||T2|| : 4.9451
|
||
|
||
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 | | 0.229713 |
|
||
| 3 7 | 1 1 | 63 | | 0.229713 |
|
||
| 5 1 | 1 2 | 15 | | 0.906287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.103065 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.051821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.196032
|
||
|
||
Printed all double excitations greater than 0.039642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1572 %
|
||
|
||
Double Excitation Contribution : 3.8428 %
|
||
|
||
||T1||/||T2|| : 5.0023
|
||
|
||
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 | | 0.689540 |
|
||
| 3 7 | 1 1 | 63 | | -0.689540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.058985 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.058985 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.061504 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.061504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196120
|
||
|
||
Printed all double excitations greater than 0.039206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7825 %
|
||
|
||
Double Excitation Contribution : 5.2175 %
|
||
|
||
||T1||/||T2|| : 4.2622
|
||
|
||
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 | | 0.605693 |
|
||
| 3 7 | 1 1 | 63 | | 0.605693 |
|
||
| 5 1 | 1 2 | 15 | | -0.281621 |
|
||
| 5 1 | 2 2 | 16 | | -0.310678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.066371 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.066371 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.052104 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.054621 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.054621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.194713
|
||
|
||
Printed all double excitations greater than 0.045684
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4885203286 13.2933143560
|
||
2 0.8833467554 24.0370879507
|
||
3 0.9029326178 24.5700463789
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.763115334669720
|
||
@@ 5 2 -198.368288907911250
|
||
@@ 5 3 -198.348703045461747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3744 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1318 % / 0.4938 %
|
||
|
||
||T1||/||T2|| : 12.6035
|
||
|
||
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 | | 0.964791 |
|
||
| 5 1 | 2 2 | 16 | | -0.232550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004067 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.008830 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.010973 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007551 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004160 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004297 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007885 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.003919 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.012723 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005672 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005582 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005582 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014032 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.008232 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006068 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007236 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007236 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.011981 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006557 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003749 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003749 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.009708 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.007106 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007138 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.004117 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007885 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009603 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005706 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003600 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | 0.005103 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006458 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008140 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003363 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004036 |
|
||
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003246 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003600 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | 0.005103 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004113 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006458 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008140 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003363 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004036 |
|
||
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003246 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | -0.003641 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | 0.005808 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003482 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005424 |
|
||
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003406 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | -0.003641 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | 0.005808 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.007219 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004284 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | -0.004566 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003257 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004133 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003631 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004284 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | -0.004566 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003257 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004133 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003631 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003171 |
|
||
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | -0.003257 |
|
||
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | -0.003244 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.007948 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003424 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.004963 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003573 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004632 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004444 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003550 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003438 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.008959 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011872 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003424 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.004963 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003573 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004632 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004444 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003550 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003438 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.008959 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011872 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | 0.003250 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | -0.003250 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008154 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003530 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004121 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003791 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009270 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005581 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.003395 |
|
||
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003234 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | 0.003301 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005101 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004251 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006111 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007129 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004708 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.003279 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003390 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003390 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | -0.003250 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | -0.003250 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008154 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003530 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004121 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003791 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009270 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005581 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.003395 |
|
||
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003234 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | 0.003301 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005101 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004251 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006111 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007129 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004708 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003390 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.003279 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199373
|
||
|
||
|
||
Printed all double excitations greater than 0.003164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3516 % / 4.5448 %
|
||
|
||
||T1||/||T2|| : 4.4072
|
||
|
||
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 | | 0.668179 |
|
||
| 3 7 | 1 1 | 63 | | 0.668179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.134978 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.134978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.195042
|
||
|
||
|
||
Printed all double excitations greater than 0.044255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.0064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2839 % / 43.7097 %
|
||
|
||
||T1||/||T2|| : 1.1283
|
||
|
||
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 | | -0.527022 |
|
||
| 3 7 | 1 1 | 63 | | 0.527022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.448878 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.448878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.149675
|
||
|
||
|
||
Printed all double excitations greater than 0.132655
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5269574636 14.3392420046
|
||
2 0.8224708318 22.3805698050
|
||
3 1.0251401717 27.8954830817
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.724678199660730
|
||
@@ 6 2 -198.429164831493665
|
||
@@ 6 3 -198.226495491552640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2947 %
|
||
|
||
Double Excitation Contribution : 7.7053 %
|
||
|
||
||T1||/||T2|| : 3.4609
|
||
|
||
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 | | 0.940345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.070221 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.194762 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.069672 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.068716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.192140
|
||
|
||
Printed all double excitations greater than 0.055517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8564 %
|
||
|
||
Double Excitation Contribution : 4.1436 %
|
||
|
||
||T1||/||T2|| : 4.8098
|
||
|
||
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 | | 0.968982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.082743 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.045531 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052669 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.047173 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.054360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.195813
|
||
|
||
Printed all double excitations greater than 0.040711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8180 %
|
||
|
||
Double Excitation Contribution : 5.1820 %
|
||
|
||
||T1||/||T2|| : 4.2776
|
||
|
||
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 | | 0.941383 |
|
||
| 5 2 | 2 1 | 16 | | -0.228597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.065040 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.082547 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.072395 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.050706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.194749
|
||
|
||
Printed all double excitations greater than 0.045528
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4872871025 13.2597565672
|
||
2 0.8014236627 21.8078471997
|
||
3 1.0120494699 27.5392669651
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.764348560752893
|
||
@@ 6 2 -198.450212000608389
|
||
@@ 6 3 -198.239586193367160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4567 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1932 % / 1.3501 %
|
||
|
||
||T1||/||T2|| : 7.9873
|
||
|
||
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 | | 0.967887 |
|
||
| 5 2 | 2 1 | 16 | | -0.201527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.032589 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.072923 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.024869 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.031968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198451
|
||
|
||
|
||
Printed all double excitations greater than 0.024846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3665 % / 0.9271 %
|
||
|
||
||T1||/||T2|| : 8.7352
|
||
|
||
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 | | 0.979997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.041556 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.035016 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.025232 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.023284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3404 % / 2.1179 %
|
||
|
||
||T1||/||T2|| : 6.2990
|
||
|
||
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 | | 0.942967 |
|
||
| 5 2 | 2 1 | 16 | | -0.281363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.033938 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.092119 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.041874 |
|
||
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.032028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.197526
|
||
|
||
|
||
Printed all double excitations greater than 0.031358
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5269574636 14.3392420046
|
||
2 0.8224708318 22.3805698050
|
||
3 1.0251401717 27.8954830817
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.724678199660730
|
||
@@ 7 2 -198.429164831493665
|
||
@@ 7 3 -198.226495491552640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2947 %
|
||
|
||
Double Excitation Contribution : 7.7053 %
|
||
|
||
||T1||/||T2|| : 3.4609
|
||
|
||
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 | | 0.940345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.070221 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.069672 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.194762 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.068716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.192140
|
||
|
||
Printed all double excitations greater than 0.055517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8564 %
|
||
|
||
Double Excitation Contribution : 4.1436 %
|
||
|
||
||T1||/||T2|| : 4.8098
|
||
|
||
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 | | 0.968982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.082743 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.045531 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052669 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.047173 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.054360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.195813
|
||
|
||
Printed all double excitations greater than 0.040711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8180 %
|
||
|
||
Double Excitation Contribution : 5.1820 %
|
||
|
||
||T1||/||T2|| : 4.2776
|
||
|
||
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 | | 0.941383 |
|
||
| 5 3 | 2 1 | 19 | | -0.228597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.065040 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.082547 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.072395 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.050706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.194749
|
||
|
||
Printed all double excitations greater than 0.045528
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4872871025 13.2597565672
|
||
2 0.8014236627 21.8078471997
|
||
3 1.0120494699 27.5392669651
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.764348560752893
|
||
@@ 7 2 -198.450212000608389
|
||
@@ 7 3 -198.239586193367160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4567 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1932 % / 1.3501 %
|
||
|
||
||T1||/||T2|| : 7.9873
|
||
|
||
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 | | 0.967887 |
|
||
| 5 3 | 2 1 | 19 | | -0.201527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.032589 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.072923 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.031968 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.024869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198451
|
||
|
||
|
||
Printed all double excitations greater than 0.024846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3665 % / 0.9271 %
|
||
|
||
||T1||/||T2|| : 8.7352
|
||
|
||
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 | | 0.979997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.041556 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.035016 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.025232 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.023284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3404 % / 2.1179 %
|
||
|
||
||T1||/||T2|| : 6.2990
|
||
|
||
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 | | 0.942967 |
|
||
| 5 3 | 2 1 | 19 | | -0.281363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.033938 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.092119 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.041874 |
|
||
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.032028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.197526
|
||
|
||
|
||
Printed all double excitations greater than 0.031358
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.9022744417 24.5521364946
|
||
2 0.9512353825 25.8844314670
|
||
3 0.9551069952 25.9897834067
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.349361221619176
|
||
@@ 8 2 -198.300400280783407
|
||
@@ 8 3 -198.296528668118924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.0417 %
|
||
|
||
Double Excitation Contribution : 91.9583 %
|
||
|
||
||T1||/||T2|| : 0.2957
|
||
|
||
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 | | 0.200130 |
|
||
| 3 6 | 1 1 | 24 | | -0.200130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.654049 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.654049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.056716
|
||
|
||
Printed all double excitations greater than 0.191790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1572 %
|
||
|
||
Double Excitation Contribution : 3.8428 %
|
||
|
||
||T1||/||T2|| : 5.0023
|
||
|
||
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 | | 0.689540 |
|
||
| 3 6 | 1 1 | 24 | | 0.689540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.058983 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.058983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196120
|
||
|
||
Printed all double excitations greater than 0.039206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4140 %
|
||
|
||
Double Excitation Contribution : 9.5860 %
|
||
|
||
||T1||/||T2|| : 3.0711
|
||
|
||
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 | | -0.667282 |
|
||
| 3 6 | 1 1 | 24 | | 0.667282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.174079 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.174079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.190173
|
||
|
||
Printed all double excitations greater than 0.061923
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.9029323560 24.5700392550
|
||
2 0.9341996801 25.4208664239
|
||
3 0.9508010983 25.8726139918
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.348703307261559
|
||
@@ 8 2 -198.317435983176722
|
||
@@ 8 3 -198.300834565019244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.0087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2839 % / 43.7074 %
|
||
|
||
||T1||/||T2|| : 1.1284
|
||
|
||
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 | | 0.527033 |
|
||
| 3 6 | 1 1 | 24 | | 0.527033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.448868 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.448868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.149678
|
||
|
||
|
||
Printed all double excitations greater than 0.132652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2885 % / 6.9889 %
|
||
|
||
||T1||/||T2|| : 3.5695
|
||
|
||
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 | | 0.670789 |
|
||
| 3 6 | 1 1 | 24 | | 0.670789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.171866 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.171866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.192585
|
||
|
||
|
||
Printed all double excitations greater than 0.053953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3556 % / 0.9629 %
|
||
|
||
||T1||/||T2|| : 8.6509
|
||
|
||
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 | | 0.697868 |
|
||
| 3 6 | 1 1 | 24 | | -0.697868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.029950 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.029950 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.024766 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.024766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198677
|
||
|
||
|
||
Printed all double excitations greater than 0.022966
|
||
|
||
|
||
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 : -199.2516356632716281
|
||
Iter. 1: Coupled cluster CC3 energy : -199.2661532721888022
|
||
Iter. 2: Coupled cluster CC3 energy : -199.2655329548066163
|
||
Iter. 3: Coupled cluster CC3 energy : -199.2659996526529369
|
||
Iter. 4: Coupled cluster CC3 energy : -199.2660247026409195
|
||
Iter. 5: Coupled cluster CC3 energy : -199.2660130116616415
|
||
Iter. 6: Coupled cluster CC3 energy : -199.2660115122754121
|
||
Iter. 7: Coupled cluster CC3 energy : -199.2660122507488154
|
||
Iter. 8: Coupled cluster CC3 energy : -199.2660118936763070
|
||
Iter. 9: Coupled cluster CC3 energy : -199.2660119632972737
|
||
Iter. 10: Coupled cluster CC3 energy : -199.2660119351290007
|
||
Iter. 11: Coupled cluster CC3 energy : -199.2660119461806687
|
||
Iter. 12: Coupled cluster CC3 energy : -199.2660119469983044
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.266011946998
|
||
Final 2-norm of the CC vector function: 4.53831634D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7428752609
|
||
|
||
Total RSTAR energy: -199.2516356633
|
||
|
||
Total CC3 energy: -199.2660119470
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 1.066455
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6371353727 17.3373354215
|
||
2 0.6571420803 17.8817456282
|
||
3 1.0388000373 28.2671869319
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.628876574255656
|
||
@@ 1 2 -198.608869866674780
|
||
@@ 1 3 -198.227211909711826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3215 %
|
||
|
||
Double Excitation Contribution : 99.6785 %
|
||
|
||
||T1||/||T2|| : 0.0568
|
||
|
||
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 | | -0.037102 |
|
||
| 7 7 | 1 1 | 62 | | 0.037102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.630122 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.225688 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.630122 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.225688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.011340
|
||
|
||
Printed all double excitations greater than 0.199678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5088 %
|
||
|
||
Double Excitation Contribution : 98.4912 %
|
||
|
||
||T1||/||T2|| : 0.1238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.106258 |
|
||
| 6 6 | 1 1 | 55 | | -0.036853 |
|
||
| 7 7 | 1 1 | 62 | | -0.036853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.615538 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.220356 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.615538 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.220356 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.213826 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.213826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.024567
|
||
|
||
Printed all double excitations greater than 0.198485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.2579 %
|
||
|
||
Double Excitation Contribution : 20.7421 %
|
||
|
||
||T1||/||T2|| : 1.9548
|
||
|
||
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 | | 0.259984 |
|
||
| 5 5 | 1 1 | 41 | | -0.819551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.283331 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.156379 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.155681 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.155681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.178054
|
||
|
||
Printed all double excitations greater than 0.091087
|
||
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= 1.038800
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.638062 17.362556
|
||
2 0.657979 17.904516
|
||
3 1.039036 28.273599
|
||
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= 1.039036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.638055 17.362353
|
||
2 0.657972 17.904333
|
||
3 1.039035 28.273570
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.226977325234174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3233 %
|
||
|
||
Double Excitation Contribution : 99.6767 %
|
||
|
||
||T1||/||T2|| : 0.0570
|
||
|
||
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 | | -0.037218 |
|
||
| 7 7 | 1 1 | 62 | | 0.037218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.629905 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.225818 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.629905 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.225818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
Printed all single excitations greater than 0.011372
|
||
|
||
Printed all double excitations greater than 0.199676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5128 %
|
||
|
||
Double Excitation Contribution : 98.4872 %
|
||
|
||
||T1||/||T2|| : 0.1239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.106372 |
|
||
| 6 6 | 1 1 | 55 | | -0.036948 |
|
||
| 7 7 | 1 1 | 62 | | -0.036948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.615355 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.220454 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.615355 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.220454 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.214176 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.214176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.024600
|
||
|
||
Printed all double excitations greater than 0.198481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.3548 %
|
||
|
||
Double Excitation Contribution : 20.6452 %
|
||
|
||
||T1||/||T2|| : 1.9605
|
||
|
||
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 | | 0.261054 |
|
||
| 5 5 | 1 1 | 41 | | -0.819762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.282656 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.156255 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.154921 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.154921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.178163
|
||
|
||
Printed all double excitations greater than 0.090874
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.657972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649613 17.676864
|
||
2 0.668484 18.190377
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.668484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649319 17.668882
|
||
2 0.668216 18.183081
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.668216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649327 17.669077
|
||
2 0.668222 18.183258
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.597789504631493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3441 %
|
||
|
||
Double Excitation Contribution : 99.6559 %
|
||
|
||
||T1||/||T2|| : 0.0588
|
||
|
||
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 | | -0.038483 |
|
||
| 7 7 | 1 1 | 62 | | 0.038483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.627402 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.227111 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.627402 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.227111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
Printed all single excitations greater than 0.011731
|
||
|
||
Printed all double excitations greater than 0.199656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5676 %
|
||
|
||
Double Excitation Contribution : 98.4324 %
|
||
|
||
||T1||/||T2|| : 0.1262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.107948 |
|
||
| 6 6 | 1 1 | 55 | | -0.038108 |
|
||
| 7 7 | 1 1 | 62 | | -0.038108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.613226 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.221488 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.613226 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.221488 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.218189 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.218189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.025041
|
||
|
||
Printed all double excitations greater than 0.198426
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.649327
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649852 17.683375
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.649852
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649838 17.682996
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.616173777450172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3451 %
|
||
|
||
Double Excitation Contribution : 99.6549 %
|
||
|
||
||T1||/||T2|| : 0.0588
|
||
|
||
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 | | -0.038547 |
|
||
| 7 7 | 1 1 | 62 | | 0.038547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.627290 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.227170 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.627290 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.227170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
Printed all single excitations greater than 0.011749
|
||
|
||
Printed all double excitations greater than 0.199655
|
||
|
||
--------------------------
|
||
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= 1.061217
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9823256151 26.7304397324
|
||
2 1.0239499738 27.8630961491
|
||
3 1.0619031252 28.8958539347
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.283686331876112
|
||
@@ 1 2 -198.242061973189180
|
||
@@ 1 3 -198.204108821757274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5764 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2840 % / 1.1396 %
|
||
|
||
||T1||/||T2|| : 8.3213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.261539 |
|
||
| 3 3 | 1 1 | 34 | | 0.261539 |
|
||
| 5 5 | 1 1 | 41 | | 0.715938 |
|
||
| 6 6 | 1 1 | 55 | | 0.389027 |
|
||
| 7 7 | 1 1 | 62 | | 0.389027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.032114 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.025941 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198571
|
||
|
||
|
||
Printed all double excitations greater than 0.023863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3726 % / 1.0501 %
|
||
|
||
||T1||/||T2|| : 8.3241
|
||
|
||
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 | | 0.487130 |
|
||
| 2 2 | 1 1 | 27 | | -0.237823 |
|
||
| 3 3 | 1 1 | 34 | | -0.237823 |
|
||
| 5 5 | 1 1 | 41 | | 0.564631 |
|
||
| 5 5 | 2 1 | 42 | | -0.214746 |
|
||
| 6 6 | 1 1 | 55 | | -0.362347 |
|
||
| 7 7 | 1 1 | 62 | | -0.362347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.030187 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.025538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198572
|
||
|
||
|
||
Printed all double excitations greater than 0.023855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2376 % / 0.8045 %
|
||
|
||
||T1||/||T2|| : 9.7445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.337107 |
|
||
| 3 3 | 1 1 | 34 | | 0.337107 |
|
||
| 6 6 | 1 1 | 55 | | -0.616107 |
|
||
| 7 7 | 1 1 | 62 | | 0.616107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.028230 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.023773 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.023773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020417
|
||
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= 1.061903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.982326 26.730454
|
||
2 1.023950 27.863109
|
||
3 1.061904 28.895883
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.204107763606714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5764 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2840 % / 1.1396 %
|
||
|
||
||T1||/||T2|| : 8.3213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.261537 |
|
||
| 3 3 | 1 1 | 34 | | 0.261537 |
|
||
| 5 5 | 1 1 | 41 | | 0.715943 |
|
||
| 6 6 | 1 1 | 55 | | 0.389024 |
|
||
| 7 7 | 1 1 | 62 | | 0.389024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.032115 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.025941 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198571
|
||
|
||
|
||
Printed all double excitations greater than 0.023863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3726 % / 1.0500 %
|
||
|
||
||T1||/||T2|| : 8.3241
|
||
|
||
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 | | 0.487131 |
|
||
| 2 2 | 1 1 | 27 | | -0.237825 |
|
||
| 3 3 | 1 1 | 34 | | -0.237825 |
|
||
| 5 5 | 1 1 | 41 | | 0.564624 |
|
||
| 5 5 | 2 1 | 42 | | -0.214745 |
|
||
| 6 6 | 1 1 | 55 | | -0.362350 |
|
||
| 7 7 | 1 1 | 62 | | -0.362350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.030187 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.025538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198572
|
||
|
||
|
||
Printed all double excitations greater than 0.023855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2376 % / 0.8045 %
|
||
|
||
||T1||/||T2|| : 9.7445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.337107 |
|
||
| 3 3 | 1 1 | 34 | | 0.337107 |
|
||
| 6 6 | 1 1 | 55 | | -0.616107 |
|
||
| 7 7 | 1 1 | 62 | | 0.616107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.028230 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.023773 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.023773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020417
|
||
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= 1.023950
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.982343 26.730901
|
||
2 1.023969 27.863618
|
||
|
||
Converged root to diff. -0.000019 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.242042782086770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2837 % / 1.1371 %
|
||
|
||
||T1||/||T2|| : 8.3299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.261751 |
|
||
| 3 3 | 1 1 | 34 | | 0.261751 |
|
||
| 5 5 | 1 1 | 41 | | 0.715405 |
|
||
| 6 6 | 1 1 | 55 | | 0.389383 |
|
||
| 7 7 | 1 1 | 62 | | 0.389383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.032063 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.025906 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198574
|
||
|
||
|
||
Printed all double excitations greater than 0.023839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3721 % / 1.0499 %
|
||
|
||
||T1||/||T2|| : 8.3260
|
||
|
||
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 | | 0.487087 |
|
||
| 2 2 | 1 1 | 27 | | -0.237577 |
|
||
| 3 3 | 1 1 | 34 | | -0.237577 |
|
||
| 5 5 | 1 1 | 41 | | 0.565285 |
|
||
| 5 5 | 2 1 | 42 | | -0.214817 |
|
||
| 6 6 | 1 1 | 55 | | -0.362014 |
|
||
| 7 7 | 1 1 | 62 | | -0.362014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.030197 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.025538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198573
|
||
|
||
|
||
Printed all double excitations greater than 0.023850
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.982343
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.982359 26.731357
|
||
|
||
Converged root to diff. -0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.283652631353931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2829 % / 1.1331 %
|
||
|
||
||T1||/||T2|| : 8.3440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.261888 |
|
||
| 3 3 | 1 1 | 34 | | 0.261888 |
|
||
| 5 5 | 1 1 | 41 | | 0.714968 |
|
||
| 6 6 | 1 1 | 55 | | 0.389753 |
|
||
| 7 7 | 1 1 | 62 | | 0.389753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.032025 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.025826 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198579
|
||
|
||
|
||
Printed all double excitations greater than 0.023799
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.059013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3106798974 8.4540300554
|
||
2 0.9121999830 24.8222242135
|
||
3 1.0550634535 28.7097369999
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.955332049562259
|
||
@@ 2 2 -198.353811964008344
|
||
@@ 2 3 -198.210948493468180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1784 %
|
||
|
||
Double Excitation Contribution : 4.8216 %
|
||
|
||
||T1||/||T2|| : 4.4430
|
||
|
||
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 | | 0.954506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.133294 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.056219 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.195119
|
||
|
||
Printed all double excitations greater than 0.043916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4850 %
|
||
|
||
Double Excitation Contribution : 6.5150 %
|
||
|
||
||T1||/||T2|| : 3.7880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.934553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074615 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.057148 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.080987 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.055867 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.064236 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.065364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
Printed all single excitations greater than 0.193375
|
||
|
||
Printed all double excitations greater than 0.051049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4750 %
|
||
|
||
Double Excitation Contribution : 9.5250 %
|
||
|
||
||T1||/||T2|| : 3.0820
|
||
|
||
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 | | 0.941682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.061971 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.198449 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.079617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.190237
|
||
|
||
Printed all double excitations greater than 0.061725
|
||
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= 1.055063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310684 8.454131
|
||
2 0.912200 24.822229
|
||
3 1.055063 28.709733
|
||
|
||
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 -198.210948651992510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1784 %
|
||
|
||
Double Excitation Contribution : 4.8216 %
|
||
|
||
||T1||/||T2|| : 4.4430
|
||
|
||
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 | | 0.954508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.133294 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.056219 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.195119
|
||
|
||
Printed all double excitations greater than 0.043916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4867 %
|
||
|
||
Double Excitation Contribution : 6.5133 %
|
||
|
||
||T1||/||T2|| : 3.7886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.934565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074602 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.057135 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.080974 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.055862 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.064228 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.065350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
Printed all single excitations greater than 0.193377
|
||
|
||
Printed all double excitations greater than 0.051042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4779 %
|
||
|
||
Double Excitation Contribution : 9.5221 %
|
||
|
||
||T1||/||T2|| : 3.0825
|
||
|
||
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 | | 0.941697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.061957 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.198418 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.079611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.190240
|
||
|
||
Printed all double excitations greater than 0.061716
|
||
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= 0.912200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310852 8.458719
|
||
2 0.912195 24.822087
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.353816993775382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2050 %
|
||
|
||
Double Excitation Contribution : 4.7950 %
|
||
|
||
||T1||/||T2|| : 4.4559
|
||
|
||
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 | | 0.954680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.132717 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.056058 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.195146
|
||
|
||
Printed all double excitations greater than 0.043795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5592 %
|
||
|
||
Double Excitation Contribution : 6.4408 %
|
||
|
||
||T1||/||T2|| : 3.8113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.935052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.073910 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056529 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.080584 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.055721 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.063820 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.064686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
Printed all single excitations greater than 0.193452
|
||
|
||
Printed all double excitations greater than 0.050757
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.310852
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311503 8.476432
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311503 8.476418
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.954509317184744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2975 %
|
||
|
||
Double Excitation Contribution : 4.7025 %
|
||
|
||
||T1||/||T2|| : 4.5017
|
||
|
||
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 | | 0.955277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.130691 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055476 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.195241
|
||
|
||
Printed all double excitations greater than 0.043371
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.030649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2541032505 6.9145011775
|
||
2 0.8883324935 24.1727567861
|
||
3 1.0272063059 27.9517054519
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.011908696530298
|
||
@@ 2 2 -198.377679453525218
|
||
@@ 2 3 -198.238805641129801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2303 % / 1.0664 %
|
||
|
||
||T1||/||T2|| : 8.7249
|
||
|
||
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 | | 0.967965 |
|
||
| 5 6 | 2 1 | 39 | | -0.208946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.053958 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.026481 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.033057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198699
|
||
|
||
|
||
Printed all double excitations greater than 0.022774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4549 % / 1.4538 %
|
||
|
||
||T1||/||T2|| : 7.1688
|
||
|
||
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 | | -0.261225 |
|
||
| 5 6 | 2 1 | 39 | | 0.926558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.028823 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.037631 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.040372 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.031181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.198082
|
||
|
||
|
||
Printed all double excitations greater than 0.027631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9298 % / 2.4557 %
|
||
|
||
||T1||/||T2|| : 5.3420
|
||
|
||
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 | | 0.937008 |
|
||
| 5 6 | 2 1 | 39 | | 0.212074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.067759 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.103621 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.041751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.196585
|
||
|
||
|
||
Printed all double excitations greater than 0.036800
|
||
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= 1.027206
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254103 6.914484
|
||
2 0.888322 24.172481
|
||
3 1.027187 27.951190
|
||
|
||
Converged root to diff. 0.000019 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.238824571020530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2303 % / 1.0664 %
|
||
|
||
||T1||/||T2|| : 8.7249
|
||
|
||
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 | | 0.967966 |
|
||
| 5 6 | 2 1 | 39 | | -0.208940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.053958 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.026482 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.033057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198699
|
||
|
||
|
||
Printed all double excitations greater than 0.022774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4549 % / 1.4538 %
|
||
|
||
||T1||/||T2|| : 7.1687
|
||
|
||
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 | | -0.261188 |
|
||
| 5 6 | 2 1 | 39 | | 0.926570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.028823 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.037632 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.040374 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.031181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.198082
|
||
|
||
|
||
Printed all double excitations greater than 0.027631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9298 % / 2.4557 %
|
||
|
||
||T1||/||T2|| : 5.3421
|
||
|
||
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 | | 0.937019 |
|
||
| 5 6 | 2 1 | 39 | | 0.212034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.067759 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.103620 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.041751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.196585
|
||
|
||
|
||
Printed all double excitations greater than 0.036799
|
||
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= 0.888322
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254247 6.918423
|
||
2 0.888317 24.172344
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.377694616724227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2294 % / 1.0604 %
|
||
|
||
||T1||/||T2|| : 8.7480
|
||
|
||
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 | | 0.968043 |
|
||
| 5 6 | 2 1 | 39 | | -0.208755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.053727 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.026416 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.032934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198706
|
||
|
||
|
||
Printed all double excitations greater than 0.022714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4499 % / 1.4381 %
|
||
|
||
||T1||/||T2|| : 7.2088
|
||
|
||
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 | | -0.260972 |
|
||
| 5 6 | 2 1 | 39 | | 0.926847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.028525 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.037427 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.040175 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.030983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.198103
|
||
|
||
|
||
Printed all double excitations greater than 0.027481
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.254247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254855 6.934964
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.254855
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254853 6.934897
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.011159156593749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2265 % / 1.0376 %
|
||
|
||
||T1||/||T2|| : 8.8376
|
||
|
||
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 | | 0.968326 |
|
||
| 5 6 | 2 1 | 39 | | -0.208080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.052785 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.026145 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.032484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198732
|
||
|
||
|
||
Printed all double excitations greater than 0.022487
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.059013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3106798974 8.4540300554
|
||
2 0.9121999830 24.8222242135
|
||
3 1.0550634535 28.7097369999
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.955332049562287
|
||
@@ 3 2 -198.353811964008344
|
||
@@ 3 3 -198.210948493468180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1784 %
|
||
|
||
Double Excitation Contribution : 4.8216 %
|
||
|
||
||T1||/||T2|| : 4.4430
|
||
|
||
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 | | 0.954506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.056219 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050767 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.133294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.195119
|
||
|
||
Printed all double excitations greater than 0.043916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4850 %
|
||
|
||
Double Excitation Contribution : 6.5150 %
|
||
|
||
||T1||/||T2|| : 3.7880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.934553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.057148 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074615 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.080987 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.055867 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.065364 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.064236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
Printed all single excitations greater than 0.193375
|
||
|
||
Printed all double excitations greater than 0.051049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4750 %
|
||
|
||
Double Excitation Contribution : 9.5250 %
|
||
|
||
||T1||/||T2|| : 3.0820
|
||
|
||
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 | | 0.941682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.061971 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.198449 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.079617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.190237
|
||
|
||
Printed all double excitations greater than 0.061725
|
||
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= 1.055063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310684 8.454131
|
||
2 0.912200 24.822229
|
||
3 1.055063 28.709733
|
||
|
||
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 -198.210948651992510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1784 %
|
||
|
||
Double Excitation Contribution : 4.8216 %
|
||
|
||
||T1||/||T2|| : 4.4430
|
||
|
||
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 | | 0.954508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.056219 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050766 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.133294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.195119
|
||
|
||
Printed all double excitations greater than 0.043916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4867 %
|
||
|
||
Double Excitation Contribution : 6.5133 %
|
||
|
||
||T1||/||T2|| : 3.7886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.934565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.057135 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074602 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.080974 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.055862 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.065350 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.064228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
Printed all single excitations greater than 0.193377
|
||
|
||
Printed all double excitations greater than 0.051042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4779 %
|
||
|
||
Double Excitation Contribution : 9.5221 %
|
||
|
||
||T1||/||T2|| : 3.0825
|
||
|
||
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 | | 0.941697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.061957 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.198418 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.079611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.190240
|
||
|
||
Printed all double excitations greater than 0.061716
|
||
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= 0.912200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310852 8.458719
|
||
2 0.912195 24.822087
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.353816993775411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2050 %
|
||
|
||
Double Excitation Contribution : 4.7950 %
|
||
|
||
||T1||/||T2|| : 4.4559
|
||
|
||
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 | | 0.954680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.056058 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050721 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.132717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.195146
|
||
|
||
Printed all double excitations greater than 0.043795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5592 %
|
||
|
||
Double Excitation Contribution : 6.4408 %
|
||
|
||
||T1||/||T2|| : 3.8113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.935052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056529 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.073910 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.080584 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.055721 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.064686 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.063820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
Printed all single excitations greater than 0.193452
|
||
|
||
Printed all double excitations greater than 0.050757
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.310852
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311503 8.476432
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311503 8.476418
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.954509317184744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2975 %
|
||
|
||
Double Excitation Contribution : 4.7025 %
|
||
|
||
||T1||/||T2|| : 4.5017
|
||
|
||
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 | | 0.955277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055476 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050555 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.130691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.195241
|
||
|
||
Printed all double excitations greater than 0.043371
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.030649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2541032505 6.9145011775
|
||
2 0.8883324935 24.1727567861
|
||
3 1.0272063059 27.9517054519
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.011908696530298
|
||
@@ 3 2 -198.377679453525246
|
||
@@ 3 3 -198.238805641129801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2303 % / 1.0664 %
|
||
|
||
||T1||/||T2|| : 8.7249
|
||
|
||
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 | | 0.967965 |
|
||
| 5 7 | 2 1 | 42 | | -0.208946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.026481 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.053958 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.033057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198699
|
||
|
||
|
||
Printed all double excitations greater than 0.022774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4549 % / 1.4538 %
|
||
|
||
||T1||/||T2|| : 7.1688
|
||
|
||
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 | | -0.261225 |
|
||
| 5 7 | 2 1 | 42 | | 0.926558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.028823 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.037631 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.040372 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.031181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.198082
|
||
|
||
|
||
Printed all double excitations greater than 0.027631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9298 % / 2.4557 %
|
||
|
||
||T1||/||T2|| : 5.3420
|
||
|
||
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 | | 0.937008 |
|
||
| 5 7 | 2 1 | 42 | | 0.212074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.067759 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.103621 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.041751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.196585
|
||
|
||
|
||
Printed all double excitations greater than 0.036800
|
||
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= 1.027206
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254103 6.914484
|
||
2 0.888322 24.172481
|
||
3 1.027187 27.951190
|
||
|
||
Converged root to diff. 0.000019 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.238824571020530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2303 % / 1.0664 %
|
||
|
||
||T1||/||T2|| : 8.7249
|
||
|
||
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 | | 0.967966 |
|
||
| 5 7 | 2 1 | 42 | | -0.208940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.026482 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.053958 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.033057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198699
|
||
|
||
|
||
Printed all double excitations greater than 0.022774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4549 % / 1.4538 %
|
||
|
||
||T1||/||T2|| : 7.1687
|
||
|
||
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 | | -0.261188 |
|
||
| 5 7 | 2 1 | 42 | | 0.926570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.028823 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.037632 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.040374 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.031181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.198082
|
||
|
||
|
||
Printed all double excitations greater than 0.027631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9298 % / 2.4557 %
|
||
|
||
||T1||/||T2|| : 5.3421
|
||
|
||
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 | | 0.937019 |
|
||
| 5 7 | 2 1 | 42 | | 0.212034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.067759 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.103620 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.041751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.196585
|
||
|
||
|
||
Printed all double excitations greater than 0.036799
|
||
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= 0.888322
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254247 6.918423
|
||
2 0.888317 24.172344
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.377694616724256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2294 % / 1.0604 %
|
||
|
||
||T1||/||T2|| : 8.7480
|
||
|
||
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 | | 0.968043 |
|
||
| 5 7 | 2 1 | 42 | | -0.208755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.026416 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.053727 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.032934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198706
|
||
|
||
|
||
Printed all double excitations greater than 0.022714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4499 % / 1.4381 %
|
||
|
||
||T1||/||T2|| : 7.2088
|
||
|
||
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 | | -0.260972 |
|
||
| 5 7 | 2 1 | 42 | | 0.926847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.028525 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.037427 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.040175 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.030983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.198103
|
||
|
||
|
||
Printed all double excitations greater than 0.027481
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.254247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254855 6.934964
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.254855
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254853 6.934897
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.011159156593777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2265 % / 1.0376 %
|
||
|
||
||T1||/||T2|| : 8.8376
|
||
|
||
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 | | 0.968326 |
|
||
| 5 7 | 2 1 | 42 | | -0.208080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.026145 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.052785 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.032484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198732
|
||
|
||
|
||
Printed all double excitations greater than 0.022487
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.097230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6360912449 17.3089232576
|
||
2 1.0933868905 29.7525707689
|
||
3 1.0967797697 29.8448957059
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.629920702097337
|
||
@@ 4 2 -198.172625056448652
|
||
@@ 4 3 -198.169232177339552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1713 %
|
||
|
||
Double Excitation Contribution : 99.8287 %
|
||
|
||
||T1||/||T2|| : 0.0414
|
||
|
||
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 | | -0.027074 |
|
||
| 7 6 | 1 1 | 24 | | -0.027074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.922697 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.275674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.008277
|
||
|
||
Printed all double excitations greater than 0.199829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3293 %
|
||
|
||
Double Excitation Contribution : 3.6707 %
|
||
|
||
||T1||/||T2|| : 5.1228
|
||
|
||
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 | | 0.264139 |
|
||
| 3 2 | 1 1 | 7 | | -0.264139 |
|
||
| 6 7 | 1 1 | 31 | | 0.640968 |
|
||
| 7 6 | 1 1 | 24 | | -0.640968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.053904 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.053904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196295
|
||
|
||
Printed all double excitations greater than 0.038318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9534 %
|
||
|
||
Double Excitation Contribution : 5.0466 %
|
||
|
||
||T1||/||T2|| : 4.3377
|
||
|
||
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 | | 0.252346 |
|
||
| 3 2 | 1 1 | 7 | | 0.252346 |
|
||
| 6 7 | 1 1 | 31 | | 0.640509 |
|
||
| 7 6 | 1 1 | 24 | | 0.640509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.084626 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.054421 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.054421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.194888
|
||
|
||
Printed all double excitations greater than 0.044929
|
||
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= 1.096780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.636107 17.309344
|
||
2 1.093386 29.752558
|
||
3 1.096779 29.844888
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.169232477420508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1713 %
|
||
|
||
Double Excitation Contribution : 99.8287 %
|
||
|
||
||T1||/||T2|| : 0.0414
|
||
|
||
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 | | -0.027075 |
|
||
| 7 6 | 1 1 | 24 | | -0.027075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.922697 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.275674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.008277
|
||
|
||
Printed all double excitations greater than 0.199829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3293 %
|
||
|
||
Double Excitation Contribution : 3.6707 %
|
||
|
||
||T1||/||T2|| : 5.1228
|
||
|
||
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 | | 0.264139 |
|
||
| 3 2 | 1 1 | 7 | | -0.264139 |
|
||
| 6 7 | 1 1 | 31 | | 0.640968 |
|
||
| 7 6 | 1 1 | 24 | | -0.640968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.053904 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.053904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196295
|
||
|
||
Printed all double excitations greater than 0.038318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9534 %
|
||
|
||
Double Excitation Contribution : 5.0466 %
|
||
|
||
||T1||/||T2|| : 4.3377
|
||
|
||
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 | | 0.252346 |
|
||
| 3 2 | 1 1 | 7 | | 0.252346 |
|
||
| 6 7 | 1 1 | 31 | | 0.640509 |
|
||
| 7 6 | 1 1 | 24 | | 0.640509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.084626 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.054421 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.054421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.194888
|
||
|
||
Printed all double excitations greater than 0.044929
|
||
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= 1.093386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.636223 17.312501
|
||
2 1.093383 29.752459
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.172629173769735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1713 %
|
||
|
||
Double Excitation Contribution : 99.8287 %
|
||
|
||
||T1||/||T2|| : 0.0414
|
||
|
||
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 | | -0.027083 |
|
||
| 7 6 | 1 1 | 24 | | -0.027083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.922672 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.275738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.008279
|
||
|
||
Printed all double excitations greater than 0.199829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3293 %
|
||
|
||
Double Excitation Contribution : 3.6707 %
|
||
|
||
||T1||/||T2|| : 5.1228
|
||
|
||
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 | | 0.264139 |
|
||
| 3 2 | 1 1 | 7 | | -0.264139 |
|
||
| 6 7 | 1 1 | 31 | | 0.640968 |
|
||
| 7 6 | 1 1 | 24 | | -0.640968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.053904 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.053904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196295
|
||
|
||
Printed all double excitations greater than 0.038318
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.636223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.650213 17.693196
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.650213
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649827 17.682694
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.649827
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649838 17.682985
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.616174172732343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1851 %
|
||
|
||
Double Excitation Contribution : 99.8149 %
|
||
|
||
||T1||/||T2|| : 0.0431
|
||
|
||
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 | | -0.028225 |
|
||
| 7 6 | 1 1 | 24 | | -0.028225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.918805 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.285977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.008604
|
||
|
||
Printed all double excitations greater than 0.199815
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.093291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6051479240 16.4669126643
|
||
2 1.0619201286 28.8963166199
|
||
3 1.0921873255 29.7199289423
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.660864022982310
|
||
@@ 4 2 -198.204091818388633
|
||
@@ 4 3 -198.173824621538444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1643 % / 99.2316 %
|
||
|
||
||T1||/||T2|| : 0.0780
|
||
|
||
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 | | 0.051119 |
|
||
| 7 6 | 1 1 | 24 | | -0.051119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.937730 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.208383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.015545
|
||
|
||
|
||
Printed all double excitations greater than 0.199395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9564 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2380 % / 0.8056 %
|
||
|
||
||T1||/||T2|| : 9.7376
|
||
|
||
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 | | 0.337155 |
|
||
| 3 2 | 1 1 | 7 | | 0.337155 |
|
||
| 6 7 | 1 1 | 31 | | 0.616075 |
|
||
| 7 6 | 1 1 | 24 | | 0.616075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023795 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.023795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198954
|
||
|
||
|
||
Printed all double excitations greater than 0.020431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9449 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3031 % / 1.7520 %
|
||
|
||
||T1||/||T2|| : 6.9036
|
||
|
||
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 | | -0.288311 |
|
||
| 3 2 | 1 1 | 7 | | 0.288311 |
|
||
| 6 7 | 1 1 | 31 | | -0.636804 |
|
||
| 7 6 | 1 1 | 24 | | 0.636804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.079734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.197934
|
||
|
||
|
||
Printed all double excitations greater than 0.028671
|
||
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= 1.092187
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605190 16.468056
|
||
2 1.061918 28.896269
|
||
3 1.092186 29.719880
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.173826430985116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1643 % / 99.2315 %
|
||
|
||
||T1||/||T2|| : 0.0780
|
||
|
||
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 | | 0.051123 |
|
||
| 7 6 | 1 1 | 24 | | -0.051123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.937729 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.208382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.015546
|
||
|
||
|
||
Printed all double excitations greater than 0.199395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9564 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2380 % / 0.8056 %
|
||
|
||
||T1||/||T2|| : 9.7376
|
||
|
||
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 | | 0.337155 |
|
||
| 3 2 | 1 1 | 7 | | 0.337155 |
|
||
| 6 7 | 1 1 | 31 | | 0.616075 |
|
||
| 7 6 | 1 1 | 24 | | 0.616075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023795 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.023795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198954
|
||
|
||
|
||
Printed all double excitations greater than 0.020431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9449 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3031 % / 1.7520 %
|
||
|
||
||T1||/||T2|| : 6.9036
|
||
|
||
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 | | -0.288311 |
|
||
| 3 2 | 1 1 | 7 | | 0.288311 |
|
||
| 6 7 | 1 1 | 31 | | -0.636804 |
|
||
| 7 6 | 1 1 | 24 | | 0.636804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.079734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.197934
|
||
|
||
|
||
Printed all double excitations greater than 0.028671
|
||
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= 1.061918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.606337 16.499261
|
||
2 1.061902 28.895834
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.204109545715738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1643 % / 99.2271 %
|
||
|
||
||T1||/||T2|| : 0.0783
|
||
|
||
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 | | 0.051330 |
|
||
| 7 6 | 1 1 | 24 | | -0.051330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.937400 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.209436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.015602
|
||
|
||
|
||
Printed all double excitations greater than 0.199390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2376 % / 0.8048 %
|
||
|
||
||T1||/||T2|| : 9.7432
|
||
|
||
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 | | 0.337129 |
|
||
| 3 2 | 1 1 | 7 | | 0.337129 |
|
||
| 6 7 | 1 1 | 31 | | 0.616094 |
|
||
| 7 6 | 1 1 | 24 | | 0.616094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023777 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.023777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020420
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606337
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.621565 16.913641
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.621565
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.621108 16.901205
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.621108
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.621121 16.901576
|
||
|
||
Converged root to diff. -0.000014 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.644890449087825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1638 % / 99.1746 %
|
||
|
||
||T1||/||T2|| : 0.0816
|
||
|
||
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 | | 0.053719 |
|
||
| 7 6 | 1 1 | 24 | | -0.053719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.933436 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.221989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.016267
|
||
|
||
|
||
Printed all double excitations greater than 0.199337
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.038179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7067784958 19.2324211996
|
||
2 0.9507768305 25.8719536314
|
||
3 1.0325148299 28.0961577387
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.559233451232615
|
||
@@ 5 2 -198.315235116545978
|
||
@@ 5 3 -198.233497117106509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3636 %
|
||
|
||
Double Excitation Contribution : 4.6364 %
|
||
|
||
||T1||/||T2|| : 4.5352
|
||
|
||
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 | | 0.211119 |
|
||
| 3 7 | 1 1 | 63 | | 0.211119 |
|
||
| 5 1 | 1 2 | 15 | | 0.912391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.115873 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.195309
|
||
|
||
Printed all double excitations greater than 0.043065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2694 %
|
||
|
||
Double Excitation Contribution : 5.7306 %
|
||
|
||
||T1||/||T2|| : 4.0559
|
||
|
||
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 | | 0.682480 |
|
||
| 3 7 | 1 1 | 63 | | -0.682480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.068720 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.068720 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.069462 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.069462 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.063870 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.063870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.194185
|
||
|
||
Printed all double excitations greater than 0.047877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5054 %
|
||
|
||
Double Excitation Contribution : 12.4946 %
|
||
|
||
||T1||/||T2|| : 2.6464
|
||
|
||
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 | | 0.583166 |
|
||
| 3 7 | 1 1 | 63 | | 0.583166 |
|
||
| 5 1 | 1 2 | 15 | | -0.268126 |
|
||
| 5 1 | 2 2 | 16 | | -0.278423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.074004 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.074004 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.078630 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.155978 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.071075 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.155978 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.071075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.187089
|
||
|
||
Printed all double excitations greater than 0.070695
|
||
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= 1.032515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706795 19.232857
|
||
2 0.950771 25.871802
|
||
3 1.032528 28.096513
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.233484072054864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3637 %
|
||
|
||
Double Excitation Contribution : 4.6363 %
|
||
|
||
||T1||/||T2|| : 4.5353
|
||
|
||
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 | | 0.211146 |
|
||
| 3 7 | 1 1 | 63 | | 0.211146 |
|
||
| 5 1 | 1 2 | 15 | | 0.912378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.115874 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.195309
|
||
|
||
Printed all double excitations greater than 0.043064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2694 %
|
||
|
||
Double Excitation Contribution : 5.7306 %
|
||
|
||
||T1||/||T2|| : 4.0559
|
||
|
||
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 | | 0.682480 |
|
||
| 3 7 | 1 1 | 63 | | -0.682480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.068720 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.068720 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.069462 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.069462 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.063870 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.063870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.194185
|
||
|
||
Printed all double excitations greater than 0.047877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5417 %
|
||
|
||
Double Excitation Contribution : 12.4583 %
|
||
|
||
||T1||/||T2|| : 2.6508
|
||
|
||
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 | | 0.583287 |
|
||
| 3 7 | 1 1 | 63 | | 0.583287 |
|
||
| 5 1 | 1 2 | 15 | | -0.268166 |
|
||
| 5 1 | 2 2 | 16 | | -0.278593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.074003 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.074003 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.078539 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.155511 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.070967 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.155511 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.070967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.187127
|
||
|
||
Printed all double excitations greater than 0.070593
|
||
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= 0.950771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.707041 19.239568
|
||
2 0.950769 25.871732
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.315243270042942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3768 %
|
||
|
||
Double Excitation Contribution : 4.6232 %
|
||
|
||
||T1||/||T2|| : 4.5420
|
||
|
||
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 | | 0.211628 |
|
||
| 3 7 | 1 1 | 63 | | 0.211628 |
|
||
| 5 1 | 1 2 | 15 | | 0.912216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.115685 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.195322
|
||
|
||
Printed all double excitations greater than 0.043003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3701 %
|
||
|
||
Double Excitation Contribution : 5.6299 %
|
||
|
||
||T1||/||T2|| : 4.0942
|
||
|
||
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 | | 0.682856 |
|
||
| 3 7 | 1 1 | 63 | | -0.682856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.068534 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.068534 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.069249 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.069249 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.061307 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.061307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.194289
|
||
|
||
Printed all double excitations greater than 0.047455
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.707041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.707714 19.257869
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.707714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.707712 19.257825
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.558299863871042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4102 %
|
||
|
||
Double Excitation Contribution : 4.5898 %
|
||
|
||
||T1||/||T2|| : 4.5593
|
||
|
||
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 | | 0.212941 |
|
||
| 3 7 | 1 1 | 63 | | 0.212941 |
|
||
| 5 1 | 1 2 | 15 | | 0.911752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.115201 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.057337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.195356
|
||
|
||
Printed all double excitations greater than 0.042848
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.902933
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4889590242 13.3052518716
|
||
2 0.7679827986 20.8978750005
|
||
3 0.7716209120 20.9968731009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.777052922755132
|
||
@@ 5 2 -198.498029148355556
|
||
@@ 5 3 -198.494391034995687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1433 % / 0.5599 %
|
||
|
||
||T1||/||T2|| : 11.8827
|
||
|
||
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 | | 0.964645 |
|
||
| 5 1 | 2 2 | 16 | | -0.232072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004167 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009521 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011858 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007795 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004310 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004512 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008310 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.004170 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.013291 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006051 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005769 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005769 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.016079 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.008824 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006274 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007944 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007944 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.012917 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007051 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004003 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004003 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010227 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.007250 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007353 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.004176 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008310 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010237 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006024 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003974 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | 0.005368 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007124 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008947 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003651 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004320 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003974 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | 0.005368 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004325 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007124 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008947 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003651 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004320 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | -0.003687 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | 0.005949 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003586 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005514 |
|
||
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003361 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | -0.003687 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | 0.005949 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.007723 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004382 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | -0.004626 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003468 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004257 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003546 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004382 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | -0.004626 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003468 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004257 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003546 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.008225 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003700 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005215 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003576 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004574 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004579 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003675 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003495 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009703 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012650 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003700 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005215 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003576 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004574 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004579 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003675 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003495 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009703 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012650 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009200 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003881 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004411 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003940 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010420 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006156 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.003708 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | 0.003358 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.007906 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005319 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006636 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007561 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004941 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.003825 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003834 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003834 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009200 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003881 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004411 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003940 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010420 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006156 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.003708 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | 0.003358 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.007906 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005319 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006636 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007561 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004941 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003834 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.003825 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199296
|
||
|
||
|
||
Printed all double excitations greater than 0.003354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1728 % / 96.9523 %
|
||
|
||
||T1||/||T2|| : 0.1720
|
||
|
||
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 | | -0.116289 |
|
||
| 3 7 | 1 1 | 63 | | 0.116289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.671211 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.671211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.033911
|
||
|
||
|
||
Printed all double excitations greater than 0.197104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7938 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1695 % / 95.0367 %
|
||
|
||
||T1||/||T2|| : 0.2244
|
||
|
||
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 | | -0.146213 |
|
||
| 3 7 | 1 1 | 63 | | -0.146213 |
|
||
| 5 1 | 1 2 | 15 | | -0.050811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.664335 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.664335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.043790
|
||
|
||
|
||
Printed all double excitations greater than 0.195147
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.771621
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489132 13.309955
|
||
2 0.770798 20.974476
|
||
3 0.774402 21.072551
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.774402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489129 13.309889
|
||
2 0.770742 20.972946
|
||
3 0.774347 21.071067
|
||
|
||
Converged root to diff. 0.000055 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.491664477468021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1431 % / 0.5584 %
|
||
|
||
||T1||/||T2|| : 11.8983
|
||
|
||
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 | | 0.964661 |
|
||
| 5 1 | 2 2 | 16 | | -0.232033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004165 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009506 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011837 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007792 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004308 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004508 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008301 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.004165 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.013283 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006045 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005763 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005763 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.016032 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.008812 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006273 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007924 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007924 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.012902 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007040 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003997 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003997 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010216 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.007247 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007350 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.004175 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008301 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010224 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006018 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003966 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | 0.005363 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007105 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008923 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003643 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004313 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003966 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | 0.005363 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004321 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007105 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008923 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003643 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004313 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | -0.003687 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | 0.005947 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003582 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005513 |
|
||
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003363 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | -0.003687 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | 0.005947 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.007713 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004382 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | -0.004626 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003461 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004253 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003548 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004382 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | -0.004626 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003461 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004253 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003548 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.008218 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003690 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005206 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003576 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004577 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004577 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003673 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003494 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009686 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012634 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003690 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005206 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003576 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004577 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004577 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003673 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003494 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009686 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012634 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009178 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003875 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004405 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003937 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010395 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006139 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.003704 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | 0.003357 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.007826 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005290 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006621 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007554 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004937 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.003810 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003825 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003825 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009178 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003875 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004405 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003937 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010395 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006139 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.003704 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | 0.003357 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.007826 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005290 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006621 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007554 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004937 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003825 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.003810 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.003350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1728 % / 96.8363 %
|
||
|
||
||T1||/||T2|| : 0.1756
|
||
|
||
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 | | -0.118759 |
|
||
| 3 7 | 1 1 | 63 | | 0.118759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.670754 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.670754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.034588
|
||
|
||
|
||
Printed all double excitations greater than 0.196986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.0228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1699 % / 94.8073 %
|
||
|
||
||T1||/||T2|| : 0.2300
|
||
|
||
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 | | -0.150049 |
|
||
| 3 7 | 1 1 | 63 | | -0.150049 |
|
||
| 5 1 | 1 2 | 15 | | -0.050671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.663474 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.663474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.044823
|
||
|
||
|
||
Printed all double excitations greater than 0.194912
|
||
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= 0.770742
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489133 13.309975
|
||
2 0.770816 20.974960
|
||
|
||
Converged root to diff. -0.000074 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.495196331285968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1431 % / 0.5584 %
|
||
|
||
||T1||/||T2|| : 11.8983
|
||
|
||
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 | | 0.964661 |
|
||
| 5 1 | 2 2 | 16 | | -0.232033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004165 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009506 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011837 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007792 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004308 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004508 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008301 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.004165 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.013283 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006045 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005763 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005763 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.016032 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.008812 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006273 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007924 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007924 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.012902 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007040 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003997 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003997 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010216 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.007247 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007350 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.004175 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008301 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010224 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006018 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003966 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | 0.005363 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007105 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008923 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003643 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004313 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003966 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | 0.005363 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004321 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007105 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008923 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003643 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004313 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | -0.003687 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | 0.005947 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003582 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005513 |
|
||
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003363 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | -0.003687 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | 0.005947 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.007713 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004382 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | -0.004626 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003461 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004253 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003548 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004382 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | -0.004626 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003461 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004253 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003548 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.008218 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003690 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005206 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003576 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004577 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004577 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003673 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003494 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009686 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012634 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003690 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005206 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003576 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004577 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004577 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003673 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003494 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009686 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012634 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009178 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003875 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004405 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003937 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010395 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006139 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.003704 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | 0.003357 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.007826 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005290 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006621 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007554 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004937 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.003810 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003825 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003825 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009178 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003875 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004405 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003937 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010395 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006139 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.003704 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | 0.003357 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.007826 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005290 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006621 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007554 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004937 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003825 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.003810 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.003350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1728 % / 96.8363 %
|
||
|
||
||T1||/||T2|| : 0.1756
|
||
|
||
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 | | -0.118759 |
|
||
| 3 7 | 1 1 | 63 | | 0.118759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.670754 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.670754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.034588
|
||
|
||
|
||
Printed all double excitations greater than 0.196986
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.489133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489480 13.319440
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.489480
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489480 13.319433
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.776531782964042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1425 % / 0.5552 %
|
||
|
||
||T1||/||T2|| : 11.9302
|
||
|
||
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 | | 0.964694 |
|
||
| 5 1 | 2 2 | 16 | | -0.231943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004162 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009474 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011797 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007787 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004302 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004500 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008285 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.004155 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.013263 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.006033 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005750 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005750 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015928 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.008786 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006267 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007888 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007888 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.012866 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.007018 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003984 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003984 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010192 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.007243 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007344 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.004174 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008285 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010196 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.006008 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003948 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | 0.005353 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007067 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008880 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003630 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004299 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003948 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | 0.005353 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004313 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007067 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008880 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003630 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004299 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | -0.003687 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | 0.005944 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003572 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.005510 |
|
||
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003364 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | -0.003687 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | 0.005944 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.007686 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.004381 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | -0.004624 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003449 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004246 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003552 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.004381 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | -0.004624 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003449 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004246 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003552 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.008211 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003672 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005191 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003575 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004581 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.004574 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003669 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003492 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009650 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012604 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003672 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005191 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003575 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004581 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.004574 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003669 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003492 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009650 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012604 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009118 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003857 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004395 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003932 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010330 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006107 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.003689 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | 0.003356 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.007718 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005232 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006590 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007538 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004928 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.003765 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003804 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003804 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009118 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003857 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004395 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003932 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010330 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006107 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.003689 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | 0.003356 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.007718 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005232 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006590 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007538 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004928 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003804 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.003765 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199301
|
||
|
||
|
||
Printed all double excitations greater than 0.003341
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.025140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5192999995 14.1308718065
|
||
2 0.8228250480 22.3902085177
|
||
3 0.9965614995 27.1178178517
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.746711947503059
|
||
@@ 6 2 -198.443186899034430
|
||
@@ 6 3 -198.269450447501271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4822 %
|
||
|
||
Double Excitation Contribution : 11.5178 %
|
||
|
||
||T1||/||T2|| : 2.7717
|
||
|
||
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 | | 0.920134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.084610 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.258792 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075433 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.078330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.188130
|
||
|
||
Printed all double excitations greater than 0.067876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7128 %
|
||
|
||
Double Excitation Contribution : 5.2872 %
|
||
|
||
||T1||/||T2|| : 4.2325
|
||
|
||
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 | | 0.963702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.097972 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.049198 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.050565 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060325 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.054876 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.046085 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.062006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.194641
|
||
|
||
Printed all double excitations greater than 0.045988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0746 %
|
||
|
||
Double Excitation Contribution : 81.9254 %
|
||
|
||
||T1||/||T2|| : 0.4697
|
||
|
||
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 | | 0.343922 |
|
||
| 5 2 | 1 1 | 15 | | 0.210279 |
|
||
| 5 2 | 2 1 | 16 | | -0.115448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.842544 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.190752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.085029
|
||
|
||
Printed all double excitations greater than 0.181025
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.996561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519360 14.132501
|
||
2 0.822793 22.389345
|
||
3 0.997249 27.136525
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.997249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519359 14.132466
|
||
2 0.822795 22.389383
|
||
3 0.997233 27.136081
|
||
|
||
Converged root to diff. 0.000016 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.268779288729149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5087 %
|
||
|
||
Double Excitation Contribution : 11.4913 %
|
||
|
||
||T1||/||T2|| : 2.7753
|
||
|
||
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 | | 0.920281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.084537 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.258381 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075409 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.078263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.188158
|
||
|
||
Printed all double excitations greater than 0.067798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7222 %
|
||
|
||
Double Excitation Contribution : 5.2778 %
|
||
|
||
||T1||/||T2|| : 4.2364
|
||
|
||
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 | | 0.963751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.097861 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.049122 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.050538 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060252 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.054801 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.046015 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.061940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.194651
|
||
|
||
Printed all double excitations greater than 0.045947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.6102 %
|
||
|
||
Double Excitation Contribution : 81.3898 %
|
||
|
||
||T1||/||T2|| : 0.4782
|
||
|
||
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 | | 0.351547 |
|
||
| 5 2 | 1 1 | 15 | | 0.209307 |
|
||
| 5 2 | 2 1 | 16 | | -0.117198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.839572 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.190790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.086279
|
||
|
||
Printed all double excitations greater than 0.180433
|
||
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= 0.822795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519721 14.142315
|
||
2 0.822632 22.384949
|
||
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= 0.822632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519721 14.142323
|
||
2 0.822631 22.384941
|
||
|
||
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 -198.443380475957298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6651 %
|
||
|
||
Double Excitation Contribution : 11.3349 %
|
||
|
||
||T1||/||T2|| : 2.7968
|
||
|
||
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 | | 0.921147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.084118 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.255958 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075285 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.077827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.188324
|
||
|
||
Printed all double excitations greater than 0.067335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7782 %
|
||
|
||
Double Excitation Contribution : 5.2218 %
|
||
|
||
||T1||/||T2|| : 4.2603
|
||
|
||
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 | | 0.964023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.097156 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.048614 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.050359 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.059852 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.054388 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.061560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.194708
|
||
|
||
Printed all double excitations greater than 0.045702
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.519721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520302 14.158148
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.520302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520301 14.158123
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.745710489402768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9043 %
|
||
|
||
Double Excitation Contribution : 11.0957 %
|
||
|
||
||T1||/||T2|| : 2.8306
|
||
|
||
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 | | 0.922464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.083439 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.252203 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.075078 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.077216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.188578
|
||
|
||
Printed all double excitations greater than 0.066620
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.012049
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4833387755 13.1523171234
|
||
2 0.8022081558 21.8291943430
|
||
3 0.9271332132 25.2285780784
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.782673171508634
|
||
@@ 6 2 -198.463803791230532
|
||
@@ 6 3 -198.338878733789500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2141 % / 2.0049 %
|
||
|
||
||T1||/||T2|| : 6.6381
|
||
|
||
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 | | 0.963913 |
|
||
| 5 2 | 2 1 | 16 | | -0.204219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.039449 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.099959 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.037044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.197768
|
||
|
||
|
||
Printed all double excitations greater than 0.029793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4807 % / 1.2296 %
|
||
|
||
||T1||/||T2|| : 7.5808
|
||
|
||
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 | | 0.977991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.048759 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.026449 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.041480 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029380 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.026832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198282
|
||
|
||
|
||
Printed all double excitations greater than 0.026156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0647 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7666 % / 79.1688 %
|
||
|
||
||T1||/||T2|| : 0.4695
|
||
|
||
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 | | 0.288808 |
|
||
| 5 2 | 1 1 | 15 | | 0.272429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.833023 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.182362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
|
||
Printed all single excitations greater than 0.085005
|
||
|
||
|
||
Printed all double excitations greater than 0.181036
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.927133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483460 13.155616
|
||
2 0.802118 21.826750
|
||
3 0.929555 25.294487
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.929555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483461 13.155630
|
||
2 0.802126 21.826969
|
||
3 0.929494 25.292817
|
||
|
||
Converged root to diff. 0.000061 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.336517992064842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2137 % / 1.9903 %
|
||
|
||
||T1||/||T2|| : 6.6613
|
||
|
||
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 | | 0.964015 |
|
||
| 5 2 | 2 1 | 16 | | -0.204095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.039336 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.099402 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.036943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.197784
|
||
|
||
|
||
Printed all double excitations greater than 0.029692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4779 % / 1.2211 %
|
||
|
||
||T1||/||T2|| : 7.6066
|
||
|
||
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 | | 0.978062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.048603 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.041320 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029269 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.026738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198294
|
||
|
||
|
||
Printed all double excitations greater than 0.026068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.4841 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7532 % / 78.7627 %
|
||
|
||
||T1||/||T2|| : 0.4762
|
||
|
||
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 | | 0.297473 |
|
||
| 5 2 | 1 1 | 15 | | 0.270575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.830561 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.182362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
|
||
Printed all single excitations greater than 0.085986
|
||
|
||
|
||
Printed all double excitations greater than 0.180572
|
||
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= 0.802126
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483637 13.160444
|
||
2 0.802006 21.823681
|
||
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= 0.802006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483637 13.160442
|
||
2 0.802005 21.823671
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.464006765284381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2132 % / 1.9692 %
|
||
|
||
||T1||/||T2|| : 6.6950
|
||
|
||
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 | | 0.964166 |
|
||
| 5 2 | 2 1 | 16 | | -0.203906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.039190 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.098596 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.036768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.197806
|
||
|
||
|
||
Printed all double excitations greater than 0.029545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3170 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4738 % / 1.2092 %
|
||
|
||
||T1||/||T2|| : 7.6431
|
||
|
||
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 | | 0.978145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.048382 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.041104 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029120 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.026613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198310
|
||
|
||
|
||
Printed all double excitations greater than 0.025946
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.483637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484062 13.172003
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.484062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484062 13.172009
|
||
|
||
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 -198.781949505139949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2119 % / 1.9227 %
|
||
|
||
||T1||/||T2|| : 6.7711
|
||
|
||
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 | | 0.964495 |
|
||
| 5 2 | 2 1 | 16 | | -0.203495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.038835 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.096809 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.036407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.197854
|
||
|
||
|
||
Printed all double excitations greater than 0.029220
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.025140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5192999995 14.1308718065
|
||
2 0.8228250480 22.3902085177
|
||
3 0.9965614995 27.1178178517
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.746711947503059
|
||
@@ 7 2 -198.443186899034430
|
||
@@ 7 3 -198.269450447501271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4822 %
|
||
|
||
Double Excitation Contribution : 11.5178 %
|
||
|
||
||T1||/||T2|| : 2.7717
|
||
|
||
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 | | 0.920134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.084610 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075433 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.258792 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.078330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.188130
|
||
|
||
Printed all double excitations greater than 0.067876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7128 %
|
||
|
||
Double Excitation Contribution : 5.2872 %
|
||
|
||
||T1||/||T2|| : 4.2325
|
||
|
||
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 | | 0.963702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.097972 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.049198 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.050565 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060325 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.046085 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.054876 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.062006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.194641
|
||
|
||
Printed all double excitations greater than 0.045988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0746 %
|
||
|
||
Double Excitation Contribution : 81.9254 %
|
||
|
||
||T1||/||T2|| : 0.4697
|
||
|
||
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 | | 0.343922 |
|
||
| 5 3 | 1 1 | 18 | | 0.210279 |
|
||
| 5 3 | 2 1 | 19 | | -0.115448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.842544 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.190752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.085029
|
||
|
||
Printed all double excitations greater than 0.181025
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.996561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519360 14.132501
|
||
2 0.822793 22.389345
|
||
3 0.997249 27.136525
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.997249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519359 14.132466
|
||
2 0.822795 22.389383
|
||
3 0.997233 27.136081
|
||
|
||
Converged root to diff. 0.000016 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.268779288729149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5087 %
|
||
|
||
Double Excitation Contribution : 11.4913 %
|
||
|
||
||T1||/||T2|| : 2.7753
|
||
|
||
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 | | 0.920281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.084537 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075409 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.258381 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.078263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.188158
|
||
|
||
Printed all double excitations greater than 0.067798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7222 %
|
||
|
||
Double Excitation Contribution : 5.2778 %
|
||
|
||
||T1||/||T2|| : 4.2364
|
||
|
||
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 | | 0.963751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.097861 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.049122 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.050538 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060252 |
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.046015 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.054801 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.061940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.194651
|
||
|
||
Printed all double excitations greater than 0.045947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.6102 %
|
||
|
||
Double Excitation Contribution : 81.3898 %
|
||
|
||
||T1||/||T2|| : 0.4782
|
||
|
||
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 | | 0.351547 |
|
||
| 5 3 | 1 1 | 18 | | 0.209307 |
|
||
| 5 3 | 2 1 | 19 | | -0.117198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.839572 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.190790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.086279
|
||
|
||
Printed all double excitations greater than 0.180433
|
||
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= 0.822795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519721 14.142315
|
||
2 0.822632 22.384949
|
||
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= 0.822632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519721 14.142323
|
||
2 0.822631 22.384941
|
||
|
||
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 -198.443380475957298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6651 %
|
||
|
||
Double Excitation Contribution : 11.3349 %
|
||
|
||
||T1||/||T2|| : 2.7968
|
||
|
||
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 | | 0.921147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.084118 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075285 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.255958 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.077827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.188324
|
||
|
||
Printed all double excitations greater than 0.067335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7782 %
|
||
|
||
Double Excitation Contribution : 5.2218 %
|
||
|
||
||T1||/||T2|| : 4.2603
|
||
|
||
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 | | 0.964023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.097156 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.048614 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.050359 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.059852 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.054388 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.061560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.194708
|
||
|
||
Printed all double excitations greater than 0.045702
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.519721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520302 14.158148
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.520302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520301 14.158123
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.745710489402768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9043 %
|
||
|
||
Double Excitation Contribution : 11.0957 %
|
||
|
||
||T1||/||T2|| : 2.8306
|
||
|
||
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 | | 0.922464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.083439 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.075078 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.252203 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.077216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.188578
|
||
|
||
Printed all double excitations greater than 0.066620
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.012049
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4833387755 13.1523171234
|
||
2 0.8022081558 21.8291943430
|
||
3 0.9271332132 25.2285780784
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.782673171508634
|
||
@@ 7 2 -198.463803791230532
|
||
@@ 7 3 -198.338878733789528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2141 % / 2.0049 %
|
||
|
||
||T1||/||T2|| : 6.6381
|
||
|
||
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 | | 0.963913 |
|
||
| 5 3 | 2 1 | 19 | | -0.204219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.039449 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.099959 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.037044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.197768
|
||
|
||
|
||
Printed all double excitations greater than 0.029793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4807 % / 1.2296 %
|
||
|
||
||T1||/||T2|| : 7.5808
|
||
|
||
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 | | 0.977991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.048759 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.026449 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.041480 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029380 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.026832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198282
|
||
|
||
|
||
Printed all double excitations greater than 0.026156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0647 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7666 % / 79.1688 %
|
||
|
||
||T1||/||T2|| : 0.4695
|
||
|
||
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 | | 0.288808 |
|
||
| 5 3 | 1 1 | 18 | | 0.272429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.833023 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.182362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
|
||
Printed all single excitations greater than 0.085005
|
||
|
||
|
||
Printed all double excitations greater than 0.181036
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.927133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483460 13.155616
|
||
2 0.802118 21.826750
|
||
3 0.929555 25.294487
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.929555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483461 13.155630
|
||
2 0.802126 21.826969
|
||
3 0.929494 25.292817
|
||
|
||
Converged root to diff. 0.000061 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.336517992064870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2137 % / 1.9903 %
|
||
|
||
||T1||/||T2|| : 6.6613
|
||
|
||
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 | | 0.964015 |
|
||
| 5 3 | 2 1 | 19 | | -0.204095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.039336 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.099402 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.036943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.197784
|
||
|
||
|
||
Printed all double excitations greater than 0.029692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4779 % / 1.2211 %
|
||
|
||
||T1||/||T2|| : 7.6066
|
||
|
||
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 | | 0.978062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.048603 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.041320 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029269 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.026738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198294
|
||
|
||
|
||
Printed all double excitations greater than 0.026068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.4841 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7532 % / 78.7627 %
|
||
|
||
||T1||/||T2|| : 0.4762
|
||
|
||
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 | | 0.297473 |
|
||
| 5 3 | 1 1 | 18 | | 0.270575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.830561 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.182362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
|
||
Printed all single excitations greater than 0.085986
|
||
|
||
|
||
Printed all double excitations greater than 0.180572
|
||
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= 0.802126
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483637 13.160444
|
||
2 0.802006 21.823681
|
||
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= 0.802006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483637 13.160442
|
||
2 0.802005 21.823671
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.464006765284410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2132 % / 1.9692 %
|
||
|
||
||T1||/||T2|| : 6.6950
|
||
|
||
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 | | 0.964166 |
|
||
| 5 3 | 2 1 | 19 | | -0.203906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.039190 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.098596 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.036768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.197806
|
||
|
||
|
||
Printed all double excitations greater than 0.029545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3170 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4738 % / 1.2092 %
|
||
|
||
||T1||/||T2|| : 7.6431
|
||
|
||
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 | | 0.978145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.048382 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.041104 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029120 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.026613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198310
|
||
|
||
|
||
Printed all double excitations greater than 0.025946
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.483637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484062 13.172003
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.484062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484062 13.172009
|
||
|
||
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 -198.781949505139949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2119 % / 1.9227 %
|
||
|
||
||T1||/||T2|| : 6.7711
|
||
|
||
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 | | 0.964495 |
|
||
| 5 3 | 2 1 | 19 | | -0.203495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.038835 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.096809 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.036407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.197854
|
||
|
||
|
||
Printed all double excitations greater than 0.029220
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.955107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7623922027 20.7457471477
|
||
2 0.9507717633 25.8718157484
|
||
3 0.9526456541 25.9228069105
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.503619744250500
|
||
@@ 8 2 -198.315240183650303
|
||
@@ 8 3 -198.313366292867045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5847 %
|
||
|
||
Double Excitation Contribution : 99.4153 %
|
||
|
||
||T1||/||T2|| : 0.0767
|
||
|
||
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 | | 0.051672 |
|
||
| 3 6 | 1 1 | 24 | | -0.051672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.679688 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.679688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.015293
|
||
|
||
Printed all double excitations greater than 0.199414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3651 %
|
||
|
||
Double Excitation Contribution : 5.6349 %
|
||
|
||
||T1||/||T2|| : 4.0923
|
||
|
||
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 | | 0.682840 |
|
||
| 3 6 | 1 1 | 24 | | 0.682840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.068540 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.068540 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.061411 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.061411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.194283
|
||
|
||
Printed all double excitations greater than 0.047476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1622 %
|
||
|
||
Double Excitation Contribution : 4.8378 %
|
||
|
||
||T1||/||T2|| : 4.4351
|
||
|
||
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 | | -0.685077 |
|
||
| 3 6 | 1 1 | 24 | | 0.685077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.069096 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.069096 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.049347 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.049347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.195102
|
||
|
||
Printed all double excitations greater than 0.043990
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.952646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.762448 20.747260
|
||
2 0.950770 25.871768
|
||
3 0.952642 25.922715
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.313369666278930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5851 %
|
||
|
||
Double Excitation Contribution : 99.4149 %
|
||
|
||
||T1||/||T2|| : 0.0767
|
||
|
||
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 | | 0.051692 |
|
||
| 3 6 | 1 1 | 24 | | -0.051692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.679686 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.679686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.015298
|
||
|
||
Printed all double excitations greater than 0.199414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3660 %
|
||
|
||
Double Excitation Contribution : 5.6340 %
|
||
|
||
||T1||/||T2|| : 4.0926
|
||
|
||
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 | | 0.682843 |
|
||
| 3 6 | 1 1 | 24 | | 0.682843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.068535 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.068535 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.061402 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.061402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.194284
|
||
|
||
Printed all double excitations greater than 0.047472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1619 %
|
||
|
||
Double Excitation Contribution : 4.8381 %
|
||
|
||
||T1||/||T2|| : 4.4350
|
||
|
||
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 | | -0.685076 |
|
||
| 3 6 | 1 1 | 24 | | 0.685076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.069096 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.069096 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.049362 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.049362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.195102
|
||
|
||
Printed all double excitations greater than 0.043991
|
||
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= 0.950770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.762490 20.748411
|
||
2 0.950768 25.871720
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.315243713457477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5851 %
|
||
|
||
Double Excitation Contribution : 99.4149 %
|
||
|
||
||T1||/||T2|| : 0.0767
|
||
|
||
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 | | 0.051692 |
|
||
| 3 6 | 1 1 | 24 | | -0.051692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.679686 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.679686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.015298
|
||
|
||
Printed all double excitations greater than 0.199414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3660 %
|
||
|
||
Double Excitation Contribution : 5.6340 %
|
||
|
||
||T1||/||T2|| : 4.0926
|
||
|
||
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 | | 0.682843 |
|
||
| 3 6 | 1 1 | 24 | | 0.682843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.068535 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.068535 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.061402 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.061402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.194284
|
||
|
||
Printed all double excitations greater than 0.047472
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.762490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.766597 20.860172
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.766597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.766511 20.857818
|
||
|
||
Converged root to diff. 0.000087 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.499501200263154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6163 %
|
||
|
||
Double Excitation Contribution : 99.3837 %
|
||
|
||
||T1||/||T2|| : 0.0787
|
||
|
||
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 | | 0.053159 |
|
||
| 3 6 | 1 1 | 24 | | -0.053159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.679500 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.679500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.015701
|
||
|
||
Printed all double excitations greater than 0.199383
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.950801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7669227748 20.8690302838
|
||
2 0.9288368226 25.2749356483
|
||
3 0.9480501781 25.7977576475
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.499089172224103
|
||
@@ 8 2 -198.337175124393752
|
||
@@ 8 3 -198.317961768864336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1728 % / 96.9947 %
|
||
|
||
||T1||/||T2|| : 0.1707
|
||
|
||
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 | | 0.115371 |
|
||
| 3 6 | 1 1 | 24 | | 0.115371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.671376 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.671376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.033660
|
||
|
||
|
||
Printed all double excitations greater than 0.197147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4012 % / 1.1751 %
|
||
|
||
||T1||/||T2|| : 7.9019
|
||
|
||
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 | | 0.692967 |
|
||
| 3 6 | 1 1 | 24 | | 0.692967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.034430 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.034430 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.028676 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.027967 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.028676 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.027967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198417
|
||
|
||
|
||
Printed all double excitations greater than 0.025110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5070 % / 2.7950 %
|
||
|
||
||T1||/||T2|| : 5.4115
|
||
|
||
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 | | 0.690217 |
|
||
| 3 6 | 1 1 | 24 | | -0.690217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.084340 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.084340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.196670
|
||
|
||
|
||
Printed all double excitations greater than 0.036343
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.948050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.766984 20.870690
|
||
2 0.928830 25.274761
|
||
3 0.948044 25.797600
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.317967565985498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1728 % / 96.9922 %
|
||
|
||
||T1||/||T2|| : 0.1708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.115428 |
|
||
| 3 6 | 1 1 | 24 | | 0.115428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.671367 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.671367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.033675
|
||
|
||
|
||
Printed all double excitations greater than 0.197145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4012 % / 1.1752 %
|
||
|
||
||T1||/||T2|| : 7.9016
|
||
|
||
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 | | 0.692967 |
|
||
| 3 6 | 1 1 | 24 | | 0.692967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.034430 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.034430 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.028676 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.027979 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.028676 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.027979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198417
|
||
|
||
|
||
Printed all double excitations greater than 0.025111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5070 % / 2.7950 %
|
||
|
||
||T1||/||T2|| : 5.4115
|
||
|
||
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 | | 0.690217 |
|
||
| 3 6 | 1 1 | 24 | | -0.690217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.084340 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.084340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.196670
|
||
|
||
|
||
Printed all double excitations greater than 0.036343
|
||
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= 0.928830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.767412 20.882333
|
||
2 0.928823 25.274569
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.337188584968715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1728 % / 96.9758 %
|
||
|
||
||T1||/||T2|| : 0.1713
|
||
|
||
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 | | 0.115784 |
|
||
| 3 6 | 1 1 | 24 | | 0.115784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.671305 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.671305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.033772
|
||
|
||
|
||
Printed all double excitations greater than 0.197128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4007 % / 1.1750 %
|
||
|
||
||T1||/||T2|| : 7.9034
|
||
|
||
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 | | 0.692973 |
|
||
| 3 6 | 1 1 | 24 | | 0.692973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.034411 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.034411 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.028654 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.028046 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.028654 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.028046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198418
|
||
|
||
|
||
Printed all double excitations greater than 0.025105
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.767412
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.770886 20.976873
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.770886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.770816 20.974964
|
||
|
||
Converged root to diff. 0.000070 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.495196183680804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1728 % / 96.8326 %
|
||
|
||
||T1||/||T2|| : 0.1757
|
||
|
||
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 | | 0.118839 |
|
||
| 3 6 | 1 1 | 24 | | 0.118839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.670739 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.670739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.034610
|
||
|
||
|
||
Printed all double excitations greater than 0.196983
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.7428752609
|
||
Total MP2 energy: -199.2466000867
|
||
Total CC2 energy: -199.2511799242
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0877595 | 29.59944 | 238735.609 | 95.14 |
|
||
| ^1Ag | 2 | 1.0949450 | 29.79497 | 240312.659 | 96.93 |
|
||
| ^1Ag | 3 | 1.1396503 | 31.01146 | 250124.321 | 95.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9898852 | 26.93615 | 217254.677 | 99.20 |
|
||
| ^3Ag | 2 | 1.0328042 | 28.10403 | 226674.321 | 99.01 |
|
||
| ^3Ag | 3 | 1.0620554 | 28.90000 | 233094.208 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3144169 | 8.55572 | 69006.543 | 96.93 |
|
||
| ^1B3u | 2 | 0.9087245 | 24.72765 | 199441.973 | 95.59 |
|
||
| ^1B3u | 3 | 1.0507770 | 28.59310 | 230618.896 | 94.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2580651 | 7.02231 | 56638.752 | 99.06 |
|
||
| ^3B3u | 2 | 0.8868068 | 24.13124 | 194631.600 | 98.58 |
|
||
| ^3B3u | 3 | 1.0228663 | 27.83361 | 224493.201 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3144169 | 8.55572 | 69006.543 | 96.93 |
|
||
| ^1B2u | 2 | 0.9087245 | 24.72765 | 199441.973 | 95.59 |
|
||
| ^1B2u | 3 | 1.0507770 | 28.59310 | 230618.896 | 94.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2580651 | 7.02231 | 56638.752 | 99.06 |
|
||
| ^3B2u | 2 | 0.8868068 | 24.13124 | 194631.600 | 98.58 |
|
||
| ^3B2u | 3 | 1.0228663 | 27.83361 | 224493.201 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0912096 | 29.69332 | 239492.832 | 96.94 |
|
||
| ^1B1g | 2 | 1.0949448 | 29.79496 | 240312.609 | 96.60 |
|
||
| ^1B1g | 3 | 1.1747595 | 31.96683 | 257829.911 | 94.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0620553 | 28.90000 | 233094.200 | 99.10 |
|
||
| ^3B1g | 2 | 1.0921864 | 29.71991 | 239707.215 | 98.83 |
|
||
| ^3B1g | 3 | 1.1659389 | 31.72681 | 255894.010 | 97.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7156039 | 19.47257 | 157056.892 | 97.02 |
|
||
| ^1B1u | 2 | 0.9468803 | 25.76592 | 207816.200 | 96.35 |
|
||
| ^1B1u | 3 | 1.0260757 | 27.92094 | 225197.575 | 95.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4987744 | 13.57234 | 109468.322 | 99.47 |
|
||
| ^3B1u | 2 | 0.8873603 | 24.14630 | 194753.082 | 98.97 |
|
||
| ^3B1u | 3 | 0.9232970 | 25.12419 | 202640.273 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5390173 | 14.66741 | 118300.630 | 95.67 |
|
||
| ^1B2g | 2 | 0.8163096 | 22.21292 | 179159.256 | 96.01 |
|
||
| ^1B2g | 3 | 1.0246536 | 27.88224 | 224885.464 | 96.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4930074 | 13.41541 | 108202.622 | 98.85 |
|
||
| ^3B2g | 2 | 0.7965254 | 21.67456 | 174817.119 | 98.62 |
|
||
| ^3B2g | 3 | 1.0154757 | 27.63250 | 222871.146 | 98.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5390173 | 14.66741 | 118300.630 | 95.67 |
|
||
| ^1B3g | 2 | 0.8163096 | 22.21292 | 179159.256 | 96.01 |
|
||
| ^1B3g | 3 | 1.0246536 | 27.88224 | 224885.464 | 96.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4930074 | 13.41541 | 108202.622 | 98.85 |
|
||
| ^3B3g | 2 | 0.7965254 | 21.67456 | 174817.119 | 98.62 |
|
||
| ^3B3g | 3 | 1.0154757 | 27.63250 | 222871.146 | 98.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9464618 | 25.75454 | 207724.363 | 96.50 |
|
||
| ^1Au | 2 | 0.9468807 | 25.76593 | 207816.292 | 96.35 |
|
||
| ^1Au | 3 | 1.3214068 | 35.95731 | 290015.275 | 94.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9232981 | 25.12422 | 202640.519 | 98.76 |
|
||
| ^3Au | 2 | 0.9471911 | 25.77438 | 207884.426 | 98.62 |
|
||
| ^3Au | 3 | 1.3080298 | 35.59330 | 287079.347 | 97.79 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.1634204423
|
||
2 ^1Ag -198.1562348753
|
||
3 ^1Ag -198.1115296526
|
||
1 ^3Ag -198.2612947725
|
||
2 ^3Ag -198.2183757146
|
||
3 ^3Ag -198.1891245565
|
||
1 ^1B3u -198.9367629773
|
||
2 ^1B3u -198.3424554245
|
||
3 ^1B3u -198.2004029080
|
||
1 ^3B3u -198.9931147794
|
||
2 ^3B3u -198.3643730965
|
||
3 ^3B3u -198.2283136307
|
||
1 ^1B2u -198.9367629773
|
||
2 ^1B2u -198.3424554245
|
||
3 ^1B2u -198.2004029080
|
||
1 ^3B2u -198.9931147794
|
||
2 ^3B2u -198.3643730965
|
||
3 ^3B2u -198.2283136307
|
||
1 ^1B1g -198.1599702822
|
||
2 ^1B1g -198.1562351013
|
||
3 ^1B1g -198.0764203997
|
||
1 ^3B1g -198.1891245943
|
||
2 ^3B1g -198.1589934783
|
||
3 ^3B1g -198.0852410155
|
||
1 ^1B1u -198.5355760646
|
||
2 ^1B1u -198.3042996369
|
||
3 ^1B1u -198.2251042668
|
||
1 ^3B1u -198.7524055466
|
||
2 ^3B1u -198.3638195831
|
||
3 ^3B1u -198.3278828984
|
||
1 ^1B2g -198.7121625903
|
||
2 ^1B2g -198.4348702817
|
||
3 ^1B2g -198.2265263471
|
||
1 ^3B2g -198.7581724980
|
||
2 ^3B2g -198.4546545143
|
||
3 ^3B2g -198.2357042570
|
||
1 ^1B3g -198.7121625903
|
||
2 ^1B3g -198.4348702817
|
||
3 ^1B3g -198.2265263471
|
||
1 ^3B3g -198.7581724980
|
||
2 ^3B3g -198.4546545143
|
||
3 ^3B3g -198.2357042570
|
||
1 ^1Au -198.3047180768
|
||
2 ^1Au -198.3042992183
|
||
3 ^1Au -197.9297730896
|
||
1 ^3Au -198.3278817775
|
||
2 ^3Au -198.3039887763
|
||
3 ^3Au -197.9431501650
|
||
|
||
|
||
Total SCF energy: -198.7428752609
|
||
Total RSTAR energy: -199.2511799242
|
||
Total CCSD energy: -199.2516356633
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8066839 | 21.95099 | 177046.656 | 0.82 |
|
||
| ^1Ag | 2 | 0.8164697 | 22.21727 | 179194.384 | 3.53 |
|
||
| ^1Ag | 3 | 1.0664547 | 29.01971 | 234059.739 | 89.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9830492 | 26.75013 | 215754.369 | 98.92 |
|
||
| ^3Ag | 2 | 1.0255107 | 27.90556 | 225073.573 | 98.82 |
|
||
| ^3Ag | 3 | 1.0612168 | 28.87718 | 232910.156 | 99.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3125822 | 8.50580 | 68603.872 | 96.07 |
|
||
| ^1B3u | 2 | 0.9142307 | 24.87748 | 200650.440 | 95.17 |
|
||
| ^1B3u | 3 | 1.0590129 | 28.81721 | 232426.472 | 93.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2550571 | 6.94046 | 55978.567 | 98.92 |
|
||
| ^3B3u | 2 | 0.8898397 | 24.21377 | 195297.237 | 98.59 |
|
||
| ^3B3u | 3 | 1.0306486 | 28.04537 | 226201.211 | 97.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3125822 | 8.50580 | 68603.872 | 96.07 |
|
||
| ^1B2u | 2 | 0.9142307 | 24.87748 | 200650.440 | 95.17 |
|
||
| ^1B2u | 3 | 1.0590129 | 28.81721 | 232426.472 | 93.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2550571 | 6.94046 | 55978.567 | 98.92 |
|
||
| ^3B2u | 2 | 0.8898397 | 24.21377 | 195297.237 | 98.59 |
|
||
| ^3B2u | 3 | 1.0306486 | 28.04537 | 226201.211 | 97.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8066840 | 21.95099 | 177046.674 | 0.44 |
|
||
| ^1B1g | 2 | 1.0927367 | 29.73488 | 239827.988 | 96.94 |
|
||
| ^1B1g | 3 | 1.0972304 | 29.85716 | 240814.225 | 96.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7842806 | 21.34136 | 172129.702 | 1.61 |
|
||
| ^3B1g | 2 | 1.0612141 | 28.87710 | 232909.566 | 99.14 |
|
||
| ^3B1g | 3 | 1.0932911 | 29.74996 | 239949.659 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7129464 | 19.40026 | 156473.658 | 96.07 |
|
||
| ^1B1u | 2 | 0.9512364 | 25.88446 | 208772.258 | 96.16 |
|
||
| ^1B1u | 3 | 1.0381787 | 28.25028 | 227853.889 | 94.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4885203 | 13.29331 | 107217.818 | 99.37 |
|
||
| ^3B1u | 2 | 0.8833468 | 24.03709 | 193872.202 | 95.10 |
|
||
| ^3B1u | 3 | 0.9029326 | 24.57005 | 198170.802 | 56.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5269575 | 14.33924 | 115653.794 | 92.29 |
|
||
| ^1B2g | 2 | 0.8224708 | 22.38057 | 180511.481 | 95.86 |
|
||
| ^1B2g | 3 | 1.0251402 | 27.89548 | 224992.259 | 94.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4872871 | 13.25976 | 106947.156 | 98.46 |
|
||
| ^3B2g | 2 | 0.8014237 | 21.80785 | 175892.161 | 98.71 |
|
||
| ^3B2g | 3 | 1.0120495 | 27.53927 | 222119.182 | 97.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5269575 | 14.33924 | 115653.794 | 92.29 |
|
||
| ^1B3g | 2 | 0.8224708 | 22.38057 | 180511.481 | 95.86 |
|
||
| ^1B3g | 3 | 1.0251402 | 27.89548 | 224992.259 | 94.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4872871 | 13.25976 | 106947.156 | 98.46 |
|
||
| ^3B3g | 2 | 0.8014237 | 21.80785 | 175892.161 | 98.71 |
|
||
| ^3B3g | 3 | 1.0120495 | 27.53927 | 222119.182 | 97.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9022744 | 24.55214 | 198026.349 | 8.04 |
|
||
| ^1Au | 2 | 0.9512354 | 25.88443 | 208772.033 | 96.16 |
|
||
| ^1Au | 3 | 0.9551070 | 25.98978 | 209621.754 | 90.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9029324 | 24.57004 | 198170.744 | 56.01 |
|
||
| ^3Au | 2 | 0.9341997 | 25.42087 | 205033.129 | 92.72 |
|
||
| ^3Au | 3 | 0.9508011 | 25.87261 | 208676.719 | 98.68 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.4449517375
|
||
2 ^1Ag -198.4351659686
|
||
3 ^1Ag -198.1851810122
|
||
1 ^3Ag -198.2685864145
|
||
2 ^3Ag -198.2261250007
|
||
3 ^3Ag -198.1904188978
|
||
1 ^1B3u -198.9390534219
|
||
2 ^1B3u -198.3374049794
|
||
3 ^1B3u -198.1926227257
|
||
1 ^3B3u -198.9965785444
|
||
2 ^3B3u -198.3617959715
|
||
3 ^3B3u -198.2209871023
|
||
1 ^1B2u -198.9390534219
|
||
2 ^1B2u -198.3374049794
|
||
3 ^1B2u -198.1926227257
|
||
1 ^3B2u -198.9965785444
|
||
2 ^3B2u -198.3617959715
|
||
3 ^3B2u -198.2209871023
|
||
1 ^1B1g -198.4449516546
|
||
2 ^1B1g -198.1588989366
|
||
3 ^1B1g -198.1544053086
|
||
1 ^3B1g -198.4673550278
|
||
2 ^3B1g -198.1904215874
|
||
3 ^3B1g -198.1583445620
|
||
1 ^1B1u -198.5386892137
|
||
2 ^1B1u -198.3003992561
|
||
3 ^1B1u -198.2134569445
|
||
1 ^3B1u -198.7631153347
|
||
2 ^3B1u -198.3682889079
|
||
3 ^3B1u -198.3487030455
|
||
1 ^1B2g -198.7246781997
|
||
2 ^1B2g -198.4291648315
|
||
3 ^1B2g -198.2264954916
|
||
1 ^3B2g -198.7643485608
|
||
2 ^3B2g -198.4502120006
|
||
3 ^3B2g -198.2395861934
|
||
1 ^1B3g -198.7246781997
|
||
2 ^1B3g -198.4291648315
|
||
3 ^1B3g -198.2264954916
|
||
1 ^3B3g -198.7643485608
|
||
2 ^3B3g -198.4502120006
|
||
3 ^3B3g -198.2395861934
|
||
1 ^1Au -198.3493612216
|
||
2 ^1Au -198.3004002808
|
||
3 ^1Au -198.2965286681
|
||
1 ^3Au -198.3487033073
|
||
2 ^3Au -198.3174359832
|
||
3 ^3Au -198.3008345650
|
||
|
||
|
||
Total SCF energy: -198.7428752609
|
||
Total RSTAR energy: -199.2516356633
|
||
Total CC3 energy: -199.2660119470
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6498382 | 17.68300 | 142622.991 | 0.35 |
|
||
| ^1Ag | 2 | 0.6682224 | 18.18326 | 146657.873 | 1.57 |
|
||
| ^1Ag | 3 | 1.0390346 | 28.27357 | 228041.738 | 79.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9823593 | 26.73136 | 215602.947 | 98.58 |
|
||
| ^3Ag | 2 | 1.0239692 | 27.86362 | 224735.253 | 98.58 |
|
||
| ^3Ag | 3 | 1.0619042 | 28.89588 | 233061.027 | 98.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3115026 | 8.47642 | 68366.924 | 95.30 |
|
||
| ^1B3u | 2 | 0.9121950 | 24.82209 | 200203.649 | 93.56 |
|
||
| ^1B3u | 3 | 1.0550633 | 28.70973 | 231559.626 | 90.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2548528 | 6.93490 | 55933.722 | 98.74 |
|
||
| ^3B3u | 2 | 0.8883173 | 24.17234 | 194963.117 | 98.11 |
|
||
| ^3B3u | 3 | 1.0271874 | 27.95119 | 225441.569 | 96.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3115026 | 8.47642 | 68366.924 | 95.30 |
|
||
| ^1B2u | 2 | 0.9121950 | 24.82209 | 200203.649 | 93.56 |
|
||
| ^1B2u | 3 | 1.0550633 | 28.70973 | 231559.626 | 90.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2548528 | 6.93490 | 55933.722 | 98.74 |
|
||
| ^3B2u | 2 | 0.8883173 | 24.17234 | 194963.117 | 98.11 |
|
||
| ^3B2u | 3 | 1.0271874 | 27.95119 | 225441.569 | 96.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6498378 | 17.68299 | 142622.905 | 0.19 |
|
||
| ^1B1g | 2 | 1.0933828 | 29.75246 | 239969.779 | 96.33 |
|
||
| ^1B1g | 3 | 1.0967795 | 29.84489 | 240715.268 | 94.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6211215 | 16.90158 | 136320.411 | 0.66 |
|
||
| ^3B1g | 2 | 1.0619024 | 28.89583 | 233060.636 | 98.96 |
|
||
| ^3B1g | 3 | 1.0921855 | 29.71988 | 239707.011 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7077121 | 19.25783 | 155324.847 | 95.41 |
|
||
| ^1B1u | 2 | 0.9507687 | 25.87173 | 208669.603 | 94.37 |
|
||
| ^1B1u | 3 | 1.0325279 | 28.09651 | 226613.673 | 87.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4894802 | 13.31943 | 107428.478 | 99.30 |
|
||
| ^3B1u | 2 | 0.7708156 | 20.97496 | 169174.472 | 2.99 |
|
||
| ^3B1u | 3 | 0.7743475 | 21.07107 | 169949.624 | 5.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5203015 | 14.15812 | 114192.970 | 88.90 |
|
||
| ^1B2g | 2 | 0.8226315 | 22.38494 | 180546.737 | 94.78 |
|
||
| ^1B2g | 3 | 0.9972327 | 27.13608 | 218867.268 | 18.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4840624 | 13.17201 | 106239.425 | 97.87 |
|
||
| ^3B2g | 2 | 0.8020052 | 21.82367 | 176019.790 | 98.32 |
|
||
| ^3B2g | 3 | 0.9294940 | 25.29282 | 204000.341 | 18.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5203015 | 14.15812 | 114192.970 | 88.90 |
|
||
| ^1B3g | 2 | 0.8226315 | 22.38494 | 180546.737 | 94.78 |
|
||
| ^1B3g | 3 | 0.9972327 | 27.13608 | 218867.268 | 18.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4840624 | 13.17201 | 106239.425 | 97.87 |
|
||
| ^3B3g | 2 | 0.8020052 | 21.82367 | 176019.790 | 98.32 |
|
||
| ^3B3g | 3 | 0.9294940 | 25.29282 | 204000.341 | 18.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7665107 | 20.85782 | 168229.662 | 0.62 |
|
||
| ^1Au | 2 | 0.9507682 | 25.87172 | 208669.506 | 94.37 |
|
||
| ^1Au | 3 | 0.9526423 | 25.92272 | 209080.811 | 95.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7708158 | 20.97496 | 169174.504 | 2.99 |
|
||
| ^3Au | 2 | 0.9288234 | 25.27457 | 203853.163 | 98.42 |
|
||
| ^3Au | 3 | 0.9480444 | 25.79760 | 208071.689 | 96.70 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.6161737775
|
||
2 ^1Ag -198.5977895046
|
||
3 ^1Ag -198.2269773252
|
||
1 ^3Ag -198.2836526314
|
||
2 ^3Ag -198.2420427821
|
||
3 ^3Ag -198.2041077636
|
||
1 ^1B3u -198.9545093172
|
||
2 ^1B3u -198.3538169938
|
||
3 ^1B3u -198.2109486520
|
||
1 ^3B3u -199.0111591566
|
||
2 ^3B3u -198.3776946167
|
||
3 ^3B3u -198.2388245710
|
||
1 ^1B2u -198.9545093172
|
||
2 ^1B2u -198.3538169938
|
||
3 ^1B2u -198.2109486520
|
||
1 ^3B2u -199.0111591566
|
||
2 ^3B2u -198.3776946167
|
||
3 ^3B2u -198.2388245710
|
||
1 ^1B1g -198.6161741727
|
||
2 ^1B1g -198.1726291738
|
||
3 ^1B1g -198.1692324774
|
||
1 ^3B1g -198.6448904491
|
||
2 ^3B1g -198.2041095457
|
||
3 ^3B1g -198.1738264310
|
||
1 ^1B1u -198.5582998639
|
||
2 ^1B1u -198.3152432700
|
||
3 ^1B1u -198.2334840721
|
||
1 ^3B1u -198.7765317830
|
||
2 ^3B1u -198.4951963313
|
||
3 ^3B1u -198.4916644775
|
||
1 ^1B2g -198.7457104894
|
||
2 ^1B2g -198.4433804760
|
||
3 ^1B2g -198.2687792887
|
||
1 ^3B2g -198.7819495051
|
||
2 ^3B2g -198.4640067653
|
||
3 ^3B2g -198.3365179921
|
||
1 ^1B3g -198.7457104894
|
||
2 ^1B3g -198.4433804760
|
||
3 ^1B3g -198.2687792887
|
||
1 ^3B3g -198.7819495051
|
||
2 ^3B3g -198.4640067653
|
||
3 ^3B3g -198.3365179921
|
||
1 ^1Au -198.4995012003
|
||
2 ^1Au -198.3152437135
|
||
3 ^1Au -198.3133696663
|
||
1 ^3Au -198.4951961837
|
||
2 ^3Au -198.3371885850
|
||
3 ^3Au -198.3179675660
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 9118.648 2599.290
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:31:23 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 31 minutes 59 seconds
|
||
Total wall time used in DALTON: 43 minutes 19 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:31:23 2019
|
||
Host name : nazare089.cluster
|