16401 lines
702 KiB
Plaintext
16401 lines
702 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
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The code (in whole or part) is provided under a licence and
|
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is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 10:00:57 2019
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Host name : nazare078.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/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
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
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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|
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Content of the .mol file
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||
----------------------------
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BASIS
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cc-pVDZ
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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 2.000
|
||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
|
||
|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
|
||
|
||
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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****************************************************************************
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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-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
|
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|
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.00000000 Isotope 1
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||
|
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The following elements were found: X Y Z
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|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
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* Group multiplication table
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||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
|
||
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-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 54 30
|
||
----------------------------------------------------------------------
|
||
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 1.0000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
|
||
|
||
|
||
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: 1.058354 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.058354
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 10.640189 0.000000 1.000000 0.000000
|
||
IC 10.640189 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 47497.18 MHz ( 1.584335 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 40.500000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F pz 11 - 12
|
||
5 F pz 17 - 18
|
||
6 F dxx 19 + 20
|
||
7 F dyy 25 + 26
|
||
8 F dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 F px 7 + 8
|
||
10 F px 13 + 14
|
||
11 F dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 F py 9 + 10
|
||
13 F py 15 + 16
|
||
14 F dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 F dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 F s 1 - 2
|
||
17 F s 3 - 4
|
||
18 F s 5 - 6
|
||
19 F pz 11 + 12
|
||
20 F pz 17 + 18
|
||
21 F dxx 19 - 20
|
||
22 F dyy 25 - 26
|
||
23 F dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 F px 7 - 8
|
||
25 F px 13 - 14
|
||
26 F dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 F py 9 - 10
|
||
28 F py 15 - 16
|
||
29 F dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 F dxy 21 - 22
|
||
|
||
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: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.05 seconds
|
||
Total wall time used in HERMIT: 0.03 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
|
||
-26.398767 -2.018553 -0.749297
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.863517
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.863517
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.399299 -1.359688 -0.444796
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.596483
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.596483
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:00:57 2019
|
||
Host name : nazare078.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 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** 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 -198.229718085 3.28D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.995516
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.530741701 6.37D-01 -3.01D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.987665
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.547014360 1.74D-01 -1.63D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.993606
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.548294023 3.66D-02 -1.28D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.991722
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.548361123 3.86D-03 -6.71D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.992008
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.548361862 4.63D-04 -7.39D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.991983
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.548361876 4.09D-05 -1.41D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.991984
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.548361876 3.87D-06 -1.09D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.991983
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.548361876 3.28D-07 -9.66D-13 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.548361876154 3.28D-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 -26.38264310 -2.08802006 -0.89502295 1.43111577 1.51767824
|
||
3.68797053 4.15511519 7.55685909
|
||
|
||
2 B3u -0.93983382 1.34936667 3.25744337
|
||
|
||
3 B2u -0.93983382 1.34936667 3.25744337
|
||
|
||
4 B1g 3.68797053
|
||
|
||
5 B1u -26.38184043 -1.36801306 0.55431247 1.32403012 2.39624428
|
||
4.06784617 5.58641949 8.36485864
|
||
|
||
6 B2g -0.55032276 1.49094111 4.90840546
|
||
|
||
7 B3g -0.55032276 1.49094111 4.90840546
|
||
|
||
8 Au 4.06784617
|
||
|
||
E(LUMO) : 0.55431247 au (symmetry 5)
|
||
- E(HOMO) : -0.55032276 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 1.10463522 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.023 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.548361876154
|
||
@ Nuclear repulsion: 40.500000000000
|
||
@ Electronic energy: -239.048361876154
|
||
|
||
@ Final gradient norm: 0.000000328069
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:00:57 2019
|
||
Host name : nazare078.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 0.7076 -0.0006 -0.0113 0.0154 -0.3922 0.0000 0.1478
|
||
2 F :s 0.0039 0.6426 0.2103 -0.0412 -1.6617 0.0000 0.6677
|
||
3 F :s -0.0012 -0.1121 0.1695 0.2650 2.0177 -0.0000 -0.5698
|
||
4 F :pz -0.0019 -0.2490 0.6773 -0.8324 -0.0452 -0.0000 -0.4667
|
||
5 F :pz 0.0015 0.0725 -0.0750 1.2115 -0.0221 0.0000 0.4928
|
||
6 F :dxx -0.0005 -0.0035 0.0034 -0.0245 -0.0763 -0.3471 0.2036
|
||
7 F :dyy -0.0005 -0.0035 0.0034 -0.0245 -0.0763 0.3471 0.2036
|
||
8 F :dzz -0.0008 0.0197 -0.0251 0.0614 -0.1484 -0.0000 -0.3570
|
||
|
||
Orbital 8
|
||
1 F :s 0.3663
|
||
2 F :s 2.7947
|
||
3 F :s -0.8812
|
||
4 F :pz -0.0178
|
||
5 F :pz -0.0426
|
||
6 F :dxx -0.5917
|
||
7 F :dyy -0.5917
|
||
8 F :dzz -0.4941
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.6760 -0.9503 0.1226
|
||
2 F :px -0.0449 1.0586 -0.0277
|
||
3 F :dxz -0.0301 0.0352 0.6454
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.6760 -0.9503 0.1226
|
||
2 F :py -0.0449 1.0586 -0.0277
|
||
3 F :dyz -0.0301 0.0352 0.6454
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.6942
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7076 0.0019 0.0149 0.0105 0.5978 0.0000 -0.1901
|
||
2 F :s 0.0032 0.7078 -0.3613 -0.0203 2.3162 0.0000 -0.4545
|
||
3 F :s -0.0024 0.0816 -1.0405 -0.9217 -4.9966 -0.0000 2.2000
|
||
4 F :pz -0.0019 0.1870 0.6234 -0.9982 -0.0681 0.0000 -0.4605
|
||
5 F :pz 0.0019 -0.0504 0.8923 1.7521 1.6943 0.0000 -0.8847
|
||
6 F :dxx -0.0004 0.0021 -0.0007 0.0076 0.0976 0.3604 -0.3168
|
||
7 F :dyy -0.0004 0.0021 -0.0007 0.0076 0.0976 -0.3604 -0.3168
|
||
8 F :dzz -0.0003 -0.0078 0.0129 -0.0564 0.1151 0.0000 0.5364
|
||
|
||
Orbital 8
|
||
1 F :s 0.2904
|
||
2 F :s 2.5666
|
||
3 F :s 0.4365
|
||
4 F :pz 0.2155
|
||
5 F :pz -0.6534
|
||
6 F :dxx -0.6078
|
||
7 F :dyy -0.6078
|
||
8 F :dzz -0.7194
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7680 -0.9059 0.0126
|
||
2 F :px 0.0579 1.4729 -0.2565
|
||
3 F :dxz 0.0024 0.0120 0.8164
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7680 -0.9059 0.0126
|
||
2 F :py 0.0579 1.4729 -0.2565
|
||
3 F :dyz 0.0024 0.0120 0.8164
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7208
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:00:57 2019
|
||
Host name : nazare078.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 -26.3826
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3818
|
||
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 : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -198.9080707577317924
|
||
Iter. 1: Coupled cluster CC2 energy : -198.9080426835327842
|
||
Iter. 2: Coupled cluster CC2 energy : -198.9093935873417252
|
||
Iter. 3: Coupled cluster CC2 energy : -198.9094809714624432
|
||
Iter. 4: Coupled cluster CC2 energy : -198.9094772437844370
|
||
Iter. 5: Coupled cluster CC2 energy : -198.9094770128199343
|
||
Iter. 6: Coupled cluster CC2 energy : -198.9094773110695087
|
||
Iter. 7: Coupled cluster CC2 energy : -198.9094773037658115
|
||
|
||
CC2 energy converged to within 0.10D-07 is -198.909477303766
|
||
Final 2-norm of the CC vector function: 1.83400473D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.5483618762
|
||
|
||
Total MP2 energy: -198.9080707577
|
||
|
||
Total CC2 energy: -198.9094773038
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3188029052 35.8864525505
|
||
2 1.5026948137 40.8904059263
|
||
3 1.6074288819 43.7403648956
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.590674398570599
|
||
@@ 1 2 -197.406782490051853
|
||
@@ 1 3 -197.302048421863617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.8865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1774 %
|
||
|
||
Double Excitation Contribution : 3.8226 %
|
||
|
||
||T1||/||T2|| : 5.0160
|
||
|
||
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 | 15 | | 0.963686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.080346 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.057298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.196140
|
||
|
||
Printed all double excitations greater than 0.039103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.8904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2206 %
|
||
|
||
Double Excitation Contribution : 1.7794 %
|
||
|
||
||T1||/||T2|| : 7.4296
|
||
|
||
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 | 21 | | 0.688742 |
|
||
| 7 7 | 1 1 | 23 | | -0.688742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.031587 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.031587 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.027508 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.027508 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.030324 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.030324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.198213
|
||
|
||
Printed all double excitations greater than 0.026679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.7404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1629 %
|
||
|
||
Double Excitation Contribution : 3.8371 %
|
||
|
||
||T1||/||T2|| : 5.0061
|
||
|
||
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 | 6 | | -0.216435 |
|
||
| 2 2 | 1 1 | 11 | | -0.283108 |
|
||
| 3 3 | 1 1 | 13 | | -0.283108 |
|
||
| 6 6 | 1 1 | 21 | | 0.610336 |
|
||
| 7 7 | 1 1 | 23 | | 0.610336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.047791 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | 0.047791 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.054625 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.054625 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | 0.065460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196125
|
||
|
||
Printed all double excitations greater than 0.039177
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2235226561 33.2937450856
|
||
2 1.3852766606 37.6952954476
|
||
3 1.4451376716 39.3241964175
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.685954647634730
|
||
@@ 1 2 -197.524200643204694
|
||
@@ 1 3 -197.464339632190587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2084 % / 0.5840 %
|
||
|
||
||T1||/||T2|| : 11.1889
|
||
|
||
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 | 15 | | 0.945176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.022887 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.017945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
|
||
Printed all single excitations greater than 0.199206
|
||
|
||
|
||
Printed all double excitations greater than 0.017804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6111 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1379 % / 0.2510 %
|
||
|
||
||T1||/||T2|| : 16.0034
|
||
|
||
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 | 11 | | 0.278489 |
|
||
| 3 3 | 1 1 | 13 | | 0.278489 |
|
||
| 5 5 | 1 1 | 15 | | -0.242694 |
|
||
| 6 6 | 1 1 | 21 | | 0.608422 |
|
||
| 7 7 | 1 1 | 23 | | 0.608422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.002854 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003369 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (+) 112 | -0.003525 |
|
||
| 5 1 5 1 | 1 4 1 2 | 15 9 | (+) 114 | 0.002619 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.004827 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004121 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.004827 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004121 |
|
||
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.002565 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | -0.002625 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004745 |
|
||
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003677 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.006255 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003760 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | -0.002625 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.006255 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003760 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004745 |
|
||
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003677 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.005336 |
|
||
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003483 |
|
||
| 6 5 6 5 | 1 4 1 1 | 21 18 | (+) 228 | -0.002577 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.005336 |
|
||
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003483 |
|
||
| 7 5 7 5 | 1 4 1 1 | 23 18 | (+) 271 | 0.002577 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011010 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.004619 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.005563 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.004239 |
|
||
| 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.003314 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.004391 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.005042 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.004214 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | -0.003428 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004214 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.003428 |
|
||
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.006335 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | 0.004657 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (+) 482 | 0.002577 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004657 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003003 |
|
||
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.003003 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.004619 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.005563 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.004239 |
|
||
| 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.003314 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.004391 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004214 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.003428 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.005042 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.004214 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | 0.003428 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (+) 579 | 0.002577 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004657 |
|
||
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.006335 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | -0.004657 |
|
||
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.003003 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003003 |
|
||
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004990 |
|
||
| 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002705 |
|
||
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004990 |
|
||
| 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002705 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.006607 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | 0.003482 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.005889 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.002621 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.008536 |
|
||
| 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.002507 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.012218 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.008133 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.007431 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.008105 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.002621 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.008536 |
|
||
| 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.002507 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.012218 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.008133 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.007431 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.008105 |
|
||
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.003380 |
|
||
| 1 5 5 1 | 4 1 1 2 | 20 7 | (-) 943 | 0.002582 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.010473 |
|
||
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.002878 |
|
||
| 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.003181 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.010473 |
|
||
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.002878 |
|
||
| 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.003181 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.008290 |
|
||
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.002979 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.003218 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.010104 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.003533 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.008812 |
|
||
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.002997 |
|
||
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.002979 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.003218 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.008812 |
|
||
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.002997 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.010104 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.003533 |
|
||
| 2 1 6 5 | 1 2 1 1 | 22 18 | (-) 995 | -0.002837 |
|
||
| 3 1 7 5 | 1 2 1 1 | 24 18 | (-) 1040 | -0.002837 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.005693 |
|
||
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.003983 |
|
||
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002817 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002817 |
|
||
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.003757 |
|
||
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.003983 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002817 |
|
||
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002817 |
|
||
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.003757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199611
|
||
|
||
|
||
Printed all double excitations greater than 0.002495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1566 % / 0.3246 %
|
||
|
||
||T1||/||T2|| : 14.3803
|
||
|
||
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 | 11 | | -0.231418 |
|
||
| 3 3 | 1 1 | 13 | | 0.231418 |
|
||
| 6 6 | 1 1 | 21 | | -0.666277 |
|
||
| 7 7 | 1 1 | 23 | | 0.666277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.014087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
|
||
Printed all single excitations greater than 0.199518
|
||
|
||
|
||
Printed all double excitations greater than 0.013874
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5213628922 14.1870059732
|
||
2 1.2772778254 34.7564976489
|
||
3 1.7249966699 46.9395471450
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.388114411538510
|
||
@@ 2 2 -197.632199478400850
|
||
@@ 2 3 -197.184480633887944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9376 %
|
||
|
||
Double Excitation Contribution : 2.0624 %
|
||
|
||
||T1||/||T2|| : 6.8910
|
||
|
||
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 | 13 | | 0.975169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.039631 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.034511 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.034586 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.050990 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.038587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.197927
|
||
|
||
Printed all double excitations greater than 0.028722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7721 %
|
||
|
||
Double Excitation Contribution : 3.2279 %
|
||
|
||
||T1||/||T2|| : 5.4754
|
||
|
||
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 | 14 | | 0.965154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.043727 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.050682 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.045627 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.037302 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.043103 |
|
||
| 4 5 7 1 | 1 1 1 2 | 19 7 | 798 | -0.037865 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.052628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.196746
|
||
|
||
Printed all double excitations greater than 0.035933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.9395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0543 %
|
||
|
||
Double Excitation Contribution : 1.9457 %
|
||
|
||
||T1||/||T2|| : 7.0989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.986541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.043176 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.053613 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.033959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.198045
|
||
|
||
Printed all double excitations greater than 0.027898
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4526144697 12.3162662350
|
||
2 1.2492959027 33.9950707998
|
||
3 1.6971491355 46.1817771866
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.456862834029408
|
||
@@ 2 2 -197.660181401083150
|
||
@@ 2 3 -197.212328168305532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1954 % / 0.4716 %
|
||
|
||
||T1||/||T2|| : 12.2037
|
||
|
||
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 | 13 | | 0.979170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.022820 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.016873 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.024681 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.018831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.016334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3235 % / 0.7190 %
|
||
|
||
||T1||/||T2|| : 9.7428
|
||
|
||
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 | 14 | | 0.966801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.021777 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.021105 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.022426 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.025773 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.021062 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.024662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1884 % / 0.4269 %
|
||
|
||
||T1||/||T2|| : 12.7088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.968846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | -0.017921 |
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.017516 |
|
||
| 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | 0.016616 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.021745 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.016561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.199384
|
||
|
||
|
||
Printed all double excitations greater than 0.015689
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5213628922 14.1870059732
|
||
2 1.2772778254 34.7564976489
|
||
3 1.7249966699 46.9395471450
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.388114411538510
|
||
@@ 3 2 -197.632199478400850
|
||
@@ 3 3 -197.184480633887915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9376 %
|
||
|
||
Double Excitation Contribution : 2.0624 %
|
||
|
||
||T1||/||T2|| : 6.8910
|
||
|
||
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 | 14 | | 0.975169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.039631 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.034586 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.050990 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.038587 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.034511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.197927
|
||
|
||
Printed all double excitations greater than 0.028722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7721 %
|
||
|
||
Double Excitation Contribution : 3.2279 %
|
||
|
||
||T1||/||T2|| : 5.4754
|
||
|
||
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 | 15 | | 0.965154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.037302 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.045627 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.050682 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.043727 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.043103 |
|
||
| 5 5 3 1 | 1 3 1 2 | 6 9 | 823 | -0.037865 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.052628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.196746
|
||
|
||
Printed all double excitations greater than 0.035933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.9395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0543 %
|
||
|
||
Double Excitation Contribution : 1.9457 %
|
||
|
||
||T1||/||T2|| : 7.0989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.986541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.043176 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.053613 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.033959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.198045
|
||
|
||
Printed all double excitations greater than 0.027898
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4526144697 12.3162662350
|
||
2 1.2492959027 33.9950707998
|
||
3 1.6971491355 46.1817771866
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.456862834029408
|
||
@@ 3 2 -197.660181401083150
|
||
@@ 3 3 -197.212328168305532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1954 % / 0.4716 %
|
||
|
||
||T1||/||T2|| : 12.2037
|
||
|
||
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 | 14 | | 0.979170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.016873 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.024681 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.018831 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.022820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.016334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3235 % / 0.7190 %
|
||
|
||
||T1||/||T2|| : 9.7428
|
||
|
||
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 | 15 | | 0.966801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.022426 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.021105 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.021777 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.025773 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.021062 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.024662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.1818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1884 % / 0.4269 %
|
||
|
||
||T1||/||T2|| : 12.7088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.968846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | -0.017921 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.017516 |
|
||
| 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | 0.016616 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.021745 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.016561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.199384
|
||
|
||
|
||
Printed all double excitations greater than 0.015689
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.271
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4913590345 40.5819436818
|
||
2 1.5026952211 40.8904170126
|
||
3 1.7148314032 46.6629361667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.418118269301829
|
||
@@ 4 2 -197.406782082639126
|
||
@@ 4 3 -197.194645900607100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.5819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2937 %
|
||
|
||
Double Excitation Contribution : 1.7063 %
|
||
|
||
||T1||/||T2|| : 7.5898
|
||
|
||
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 | 10 | | 0.682452 |
|
||
| 7 6 | 1 1 | 8 | | -0.682452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.029831 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.029831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.198286
|
||
|
||
Printed all double excitations greater than 0.026125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.8904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9825 %
|
||
|
||
Double Excitation Contribution : 2.0175 %
|
||
|
||
||T1||/||T2|| : 6.9690
|
||
|
||
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 | 10 | | 0.687906 |
|
||
| 7 6 | 1 1 | 8 | | 0.687906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.033384 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.031550 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.031550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.197972
|
||
|
||
Printed all double excitations greater than 0.028407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.6629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0747 %
|
||
|
||
Double Excitation Contribution : 3.9253 %
|
||
|
||
||T1||/||T2|| : 4.9473
|
||
|
||
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 | 5 | | -0.678975 |
|
||
| 3 2 | 1 1 | 3 | | 0.678975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.041486 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.061427 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.041046 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.041486 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.061427 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.041046 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.041486 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.041486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.196035
|
||
|
||
Printed all double excitations greater than 0.039625
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4451379244 39.3242032962
|
||
2 1.4920524640 40.6008128598
|
||
3 1.6935337414 46.0833973107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.464339379403839
|
||
@@ 4 2 -197.417424839748634
|
||
@@ 4 3 -197.215943562331717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1567 % / 0.3246 %
|
||
|
||
||T1||/||T2|| : 14.3803
|
||
|
||
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 | 5 | | 0.231416 |
|
||
| 3 2 | 1 1 | 3 | | 0.231416 |
|
||
| 6 7 | 1 1 | 10 | | 0.666277 |
|
||
| 7 6 | 1 1 | 8 | | 0.666277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004792 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004424 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003339 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.008680 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005258 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004339 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005323 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.003896 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004792 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005323 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.003896 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004339 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005191 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003615 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.004929 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004424 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.003339 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.008680 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005258 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.004929 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005191 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003615 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.002838 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.002838 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003072 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003978 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003072 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003887 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.006790 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003497 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.006790 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003887 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.003497 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.007964 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | 0.003298 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007540 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004486 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006123 |
|
||
| 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.002832 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008312 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005754 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.003957 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.004293 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.005682 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.002969 |
|
||
| 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.002832 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.002913 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.002874 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.004293 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.005682 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.002969 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.002913 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.002874 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006123 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008312 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005754 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | 0.003298 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007540 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.007964 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004486 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.003957 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003648 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003239 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003648 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003239 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.013096 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.012780 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005245 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.005039 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007899 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.008773 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.003482 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009127 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010160 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004980 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011135 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.004303 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011135 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006403 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.005039 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007899 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.004303 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006403 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.008773 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.003482 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.013096 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.012780 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009127 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010160 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005245 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004980 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003939 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.002955 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005758 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003978 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.009335 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003939 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005095 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.003788 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.009335 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005095 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005758 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003978 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.003788 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.002955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.199518
|
||
|
||
|
||
Printed all double excitations greater than 0.002775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2175 % / 0.4635 %
|
||
|
||
||T1||/||T2|| : 12.0768
|
||
|
||
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 | 10 | | -0.686188 |
|
||
| 7 6 | 1 1 | 8 | | 0.686188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | -0.004987 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.005415 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.011729 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.007235 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | -0.004131 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.006042 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004131 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004987 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.006042 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004131 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004131 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005472 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003761 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.003761 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.005415 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.011729 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007235 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | -0.003761 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.005472 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003761 |
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.016417 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.004955 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | 0.005221 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | -0.003656 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.004955 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003656 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004996 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.008888 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003999 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | -0.008888 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.004996 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | 0.003999 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010256 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | 0.004350 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008305 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005084 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006395 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009535 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005965 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.004141 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.004492 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.005946 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.004492 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005946 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006395 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.009535 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | -0.005965 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | -0.004350 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | -0.008305 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.010256 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | 0.005084 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.004141 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003682 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | 0.003682 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.015253 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.015019 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005963 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | 0.005937 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.009056 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | -0.009816 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | 0.003968 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.010571 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011670 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005688 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | -0.013075 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | 0.004901 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.013075 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.008564 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.005937 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.009056 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.004901 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.008564 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.009816 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.003968 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.015253 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.015019 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.010571 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.011670 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.005963 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005688 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.005567 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.008788 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003503 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005469 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.012535 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.005567 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.007240 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.005255 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.012535 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007240 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.008788 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.003503 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005469 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.005255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.003301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.0834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6286 % / 1.0705 %
|
||
|
||
||T1||/||T2|| : 7.6063
|
||
|
||
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 | 5 | | -0.667557 |
|
||
| 3 2 | 1 1 | 3 | | -0.667557 |
|
||
| 6 7 | 1 1 | 10 | | 0.214048 |
|
||
| 7 6 | 1 1 | 8 | | 0.214048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.030611 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.030611 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.032084 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.032084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.198294
|
||
|
||
|
||
Printed all double excitations greater than 0.026070
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9807150509 26.6866140511
|
||
2 1.3425459371 36.5325333139
|
||
3 1.4517260898 39.5034763969
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.928762252846610
|
||
@@ 5 2 -197.566931366669053
|
||
@@ 5 3 -197.457751213976991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6696 %
|
||
|
||
Double Excitation Contribution : 2.3304 %
|
||
|
||
||T1||/||T2|| : 6.4739
|
||
|
||
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 | 7 | | 0.956382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.072053 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.054354 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.037795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
Printed all single excitations greater than 0.197656
|
||
|
||
Printed all double excitations greater than 0.030531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9738 %
|
||
|
||
Double Excitation Contribution : 2.0262 %
|
||
|
||
||T1||/||T2|| : 6.9536
|
||
|
||
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 | 22 | | -0.697177 |
|
||
| 3 7 | 1 1 | 24 | | 0.697177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.034537 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.034537 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.041975 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.041975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.197963
|
||
|
||
Printed all double excitations greater than 0.028469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.5035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0939 %
|
||
|
||
Double Excitation Contribution : 2.9061 %
|
||
|
||
||T1||/||T2|| : 5.7802
|
||
|
||
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 | 22 | | 0.618764 |
|
||
| 3 7 | 1 1 | 24 | | 0.618764 |
|
||
| 5 1 | 2 2 | 8 | | -0.355400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.048963 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.048963 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042251 |
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.034700 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.034700 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.197073
|
||
|
||
Printed all double excitations greater than 0.034094
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8039921486 21.8777392568
|
||
2 1.2334425213 33.5636783469
|
||
3 1.2955497579 35.2537022265
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.105485155187324
|
||
@@ 5 2 -197.676034782506804
|
||
@@ 5 3 -197.613927545822577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1489 % / 0.3461 %
|
||
|
||
||T1||/||T2|| : 14.1776
|
||
|
||
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 | 7 | | 0.976197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.199504
|
||
|
||
|
||
Printed all double excitations greater than 0.014072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4932 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1908 % / 0.3160 %
|
||
|
||
||T1||/||T2|| : 14.0114
|
||
|
||
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 | 22 | | 0.678311 |
|
||
| 3 7 | 1 1 | 24 | | 0.678311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.015742 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.015742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.199493
|
||
|
||
|
||
Printed all double excitations greater than 0.014238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2334 % / 0.4254 %
|
||
|
||
||T1||/||T2|| : 12.2793
|
||
|
||
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 | 22 | | -0.696763 |
|
||
| 3 7 | 1 1 | 24 | | 0.696763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.016271 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | 0.016271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199340
|
||
|
||
|
||
Printed all double excitations greater than 0.016234
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8778472194 23.8874379658
|
||
2 1.4142271550 38.4830784760
|
||
3 1.4950378515 40.6820493855
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.031630084327730
|
||
@@ 6 2 -197.495250148723329
|
||
@@ 6 3 -197.414439452270130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9595 %
|
||
|
||
Double Excitation Contribution : 3.0405 %
|
||
|
||
||T1||/||T2|| : 5.6470
|
||
|
||
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 | 5 | | 0.970211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.055465 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.077177 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.051026 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.055321 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.047094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196936
|
||
|
||
Printed all double excitations greater than 0.034874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7286 %
|
||
|
||
Double Excitation Contribution : 2.2714 %
|
||
|
||
||T1||/||T2|| : 6.5594
|
||
|
||
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 | 14 | | 0.953178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.045196 |
|
||
| 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.033655 |
|
||
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.040210 |
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.039172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.197716
|
||
|
||
Printed all double excitations greater than 0.030142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7228 %
|
||
|
||
Double Excitation Contribution : 2.2772 %
|
||
|
||
||T1||/||T2|| : 6.5508
|
||
|
||
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 | 15 | | 0.957178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.030391 |
|
||
| 6 1 2 2 | 2 2 1 1 | 14 6 | 139 | -0.035093 |
|
||
| 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.044286 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.045982 |
|
||
| 1 5 5 6 | 2 6 1 1 | 18 18 | 443 | -0.032157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.197710
|
||
|
||
Printed all double excitations greater than 0.030181
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8191634950 22.2905725931
|
||
2 1.3925565542 37.8933914303
|
||
3 1.4512481969 39.4904722697
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.090313808771668
|
||
@@ 6 2 -197.516920749571710
|
||
@@ 6 3 -197.458229106872466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2256 % / 0.6270 %
|
||
|
||
||T1||/||T2|| : 10.7835
|
||
|
||
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 | 5 | | 0.977913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.033793 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.024356 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.019171 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.026835 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.022722 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.020907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199146
|
||
|
||
|
||
Printed all double excitations greater than 0.018468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2061 % / 0.4696 %
|
||
|
||
||T1||/||T2|| : 12.1243
|
||
|
||
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 | 14 | | 0.948793 |
|
||
| 5 2 | 2 1 | 6 | | 0.279031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.023267 |
|
||
| 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | 0.017396 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.022997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.016440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.4905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2591 % / 0.4848 %
|
||
|
||
||T1||/||T2|| : 11.5510
|
||
|
||
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 | 15 | | 0.964939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 2 1 1 | 14 6 | (-) 139 | -0.017262 |
|
||
| 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.022212 |
|
||
| 5 1 2 1 | 4 1 1 2 | 8 6 | (+) 578 | -0.022851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.199255
|
||
|
||
|
||
Printed all double excitations greater than 0.017250
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8778472194 23.8874379658
|
||
2 1.4142271550 38.4830784760
|
||
3 1.4950378515 40.6820493855
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.031630084327759
|
||
@@ 7 2 -197.495250148723329
|
||
@@ 7 3 -197.414439452270130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9595 %
|
||
|
||
Double Excitation Contribution : 3.0405 %
|
||
|
||
||T1||/||T2|| : 5.6470
|
||
|
||
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 | 6 | | 0.970211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.055465 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.077177 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.051026 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.055321 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.047094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196936
|
||
|
||
Printed all double excitations greater than 0.034874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7286 %
|
||
|
||
Double Excitation Contribution : 2.2714 %
|
||
|
||
||T1||/||T2|| : 6.5594
|
||
|
||
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 | 15 | | 0.953178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.040210 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.045196 |
|
||
| 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.033655 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.039172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.197716
|
||
|
||
Printed all double excitations greater than 0.030142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7228 %
|
||
|
||
Double Excitation Contribution : 2.2772 %
|
||
|
||
||T1||/||T2|| : 6.5508
|
||
|
||
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 | 16 | | 0.957178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.044286 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.030391 |
|
||
| 7 1 3 3 | 1 1 1 1 | 15 6 | 140 | -0.035093 |
|
||
| 5 5 1 7 | 6 4 1 1 | 6 17 | 406 | -0.032157 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.045982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.197710
|
||
|
||
Printed all double excitations greater than 0.030181
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8191634950 22.2905725931
|
||
2 1.3925565542 37.8933914303
|
||
3 1.4512481969 39.4904722697
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.090313808771668
|
||
@@ 7 2 -197.516920749571710
|
||
@@ 7 3 -197.458229106872437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2256 % / 0.6270 %
|
||
|
||
||T1||/||T2|| : 10.7835
|
||
|
||
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 | 6 | | 0.977913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.033793 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.024356 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.019171 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.026835 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.020907 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.022722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199146
|
||
|
||
|
||
Printed all double excitations greater than 0.018468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2061 % / 0.4696 %
|
||
|
||
||T1||/||T2|| : 12.1243
|
||
|
||
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 | 15 | | 0.948793 |
|
||
| 5 3 | 2 1 | 7 | | 0.279031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.017396 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.023267 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.022997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.016440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.4905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2591 % / 0.4848 %
|
||
|
||
||T1||/||T2|| : 11.5510
|
||
|
||
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 | 16 | | 0.964939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | 0.022212 |
|
||
| 7 1 3 3 | 1 1 1 1 | 15 6 | (-) 140 | -0.017262 |
|
||
| 3 1 5 1 | 2 2 1 2 | 13 7 | (+) 811 | -0.022851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.199255
|
||
|
||
|
||
Printed all double excitations greater than 0.017250
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3360125986 36.3547521299
|
||
2 1.3425455405 36.5325225231
|
||
3 1.8710478146 50.9138009572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.573464705162479
|
||
@@ 8 2 -197.566931763223778
|
||
@@ 8 3 -197.038429489205072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0751 %
|
||
|
||
Double Excitation Contribution : 1.9249 %
|
||
|
||
||T1||/||T2|| : 7.1380
|
||
|
||
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 | 10 | | -0.696563 |
|
||
| 3 6 | 1 1 | 8 | | 0.696569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.033999 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.033999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.198066
|
||
|
||
Printed all double excitations greater than 0.027748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9738 %
|
||
|
||
Double Excitation Contribution : 2.0262 %
|
||
|
||
||T1||/||T2|| : 6.9536
|
||
|
||
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 | 10 | | 0.697168 |
|
||
| 3 6 | 1 1 | 8 | | 0.697186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.034537 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.034537 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.029849 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.029848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.197963
|
||
|
||
Printed all double excitations greater than 0.028469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 50.9138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2019 %
|
||
|
||
Double Excitation Contribution : 3.7981 %
|
||
|
||
||T1||/||T2|| : 5.0328
|
||
|
||
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 | 5 | | 0.691875 |
|
||
| 7 2 | 1 1 | 3 | | -0.691656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.057559 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.039539 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.039550 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.057536 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.042399 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.042410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196165
|
||
|
||
Printed all double excitations greater than 0.038977
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2955498419 35.2537045116
|
||
2 1.3367167671 36.3739135306
|
||
3 1.8481105713 50.2896468193
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.613927461846970
|
||
@@ 8 2 -197.572760536623264
|
||
@@ 8 3 -197.061366732422186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2334 % / 0.4254 %
|
||
|
||
||T1||/||T2|| : 12.2793
|
||
|
||
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 | 10 | | 0.696763 |
|
||
| 3 6 | 1 1 | 8 | | 0.696763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.009656 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009656 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.005512 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005983 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005512 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005983 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003298 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003299 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.011609 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.012417 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012398 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012398 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007755 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007725 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007755 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.007725 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.016047 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.016046 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.011609 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.012417 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008175 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006772 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004710 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003956 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004633 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005602 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006772 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008175 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004633 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003956 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006339 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006339 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003729 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.003587 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003729 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003587 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.012378 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.010091 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.003577 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.010091 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.006253 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.012378 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008745 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.007387 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.007387 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011653 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008745 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.005211 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004185 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.004442 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004442 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005211 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004184 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004442 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.003577 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.006447 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003579 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.016199 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003498 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011311 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004999 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004387 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006492 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004204 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005230 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006021 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.003686 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003693 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003502 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003437 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003608 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003818 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | 0.005462 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | -0.004093 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.006447 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003579 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.016198 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011311 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.003497 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004999 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006492 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004204 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004387 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006021 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003686 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005230 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003502 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003693 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003608 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003437 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003819 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | 0.004093 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005602 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004710 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.007339 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.006253 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.005884 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004442 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011653 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.004898 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004186 |
|
||
| 3 5 6 5 | 2 2 1 1 | 9 16 | (-) 1171 | 0.003550 |
|
||
| 8 6 1 6 | 1 1 2 1 | 2 21 | (-) 1219 | 0.003550 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.004898 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004186 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.005884 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.007339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199340
|
||
|
||
|
||
Printed all double excitations greater than 0.003247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2742 % / 0.4973 %
|
||
|
||
||T1||/||T2|| : 11.3411
|
||
|
||
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 | 10 | | -0.700687 |
|
||
| 3 6 | 1 1 | 8 | | 0.700691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.010177 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.010177 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.005930 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.006674 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.005930 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.006674 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.012864 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.013737 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.013090 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.013090 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008587 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008626 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.008587 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008626 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.017114 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.017113 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.012864 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.013737 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008691 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007172 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004919 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.004338 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.005100 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.006122 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.007172 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008691 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.005100 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.004338 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006653 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006654 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004101 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.004030 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004101 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.004030 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.014812 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.010793 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.003555 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004081 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.010793 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | 0.007195 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.014812 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.010170 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.006408 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.006407 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.012987 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.010170 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.005478 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004639 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.004613 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.004689 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.005478 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.004639 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.004613 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004081 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.006847 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003589 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.017231 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.004814 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011967 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | -0.003598 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.005084 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004300 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.006785 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004300 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.003742 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.006178 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003742 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003745 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.007851 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.006222 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | -0.006848 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | 0.003589 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.017231 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.011967 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.004812 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | 0.003598 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005084 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006785 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004300 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004300 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006179 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003742 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.003742 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.003745 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.006226 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.006122 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.004919 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.007804 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.007196 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008171 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004689 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.012988 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.004042 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004152 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003555 |
|
||
| 3 5 6 5 | 2 2 1 1 | 9 16 | (-) 1171 | 0.003619 |
|
||
| 8 6 1 6 | 1 1 2 1 | 2 21 | (-) 1219 | -0.003619 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.004042 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.004151 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.008170 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.007804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199227
|
||
|
||
|
||
Printed all double excitations greater than 0.003513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 50.2896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4362 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5670 % / 0.9968 %
|
||
|
||
||T1||/||T2|| : 7.9340
|
||
|
||
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 | 5 | | 0.696383 |
|
||
| 7 2 | 1 1 | 3 | | 0.696387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.028280 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.029590 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.028280 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.029590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198430
|
||
|
||
|
||
Printed all double excitations greater than 0.025010
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.9094773037658115
|
||
Iter. 1: Coupled cluster CCSD energy : -198.9123817948793089
|
||
Iter. 2: Coupled cluster CCSD energy : -198.9166563634615841
|
||
Iter. 3: Coupled cluster CCSD energy : -198.9167288976619261
|
||
Iter. 4: Coupled cluster CCSD energy : -198.9167763649125504
|
||
Iter. 5: Coupled cluster CCSD energy : -198.9167710651333607
|
||
Iter. 6: Coupled cluster CCSD energy : -198.9167677191093446
|
||
Iter. 7: Coupled cluster CCSD energy : -198.9167672398347690
|
||
Iter. 8: Coupled cluster CCSD energy : -198.9167671678463591
|
||
Iter. 9: Coupled cluster CCSD energy : -198.9167671618129702
|
||
|
||
CCSD energy converged to within 0.10D-07 is -198.916767161813
|
||
Final 2-norm of the CC vector function: 3.66869828D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.5483618762
|
||
|
||
Total RSTAR energy: -198.9094773038
|
||
|
||
Total CCSD energy: -198.9167671618
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1744323288 31.9579293275
|
||
2 1.1744431355 31.9582233924
|
||
3 1.3224215404 35.9849206226
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.742334833014098
|
||
@@ 1 2 -197.742324026328163
|
||
@@ 1 3 -197.594345621441562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2792 %
|
||
|
||
Double Excitation Contribution : 98.7208 %
|
||
|
||
||T1||/||T2|| : 0.1138
|
||
|
||
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 | 21 | | -0.078833 |
|
||
| 7 7 | 1 1 | 23 | | 0.078833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.641631 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.208064 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.641631 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.208064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.022620
|
||
|
||
Printed all double excitations greater than 0.198717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.5437 %
|
||
|
||
Double Excitation Contribution : 75.4563 %
|
||
|
||
||T1||/||T2|| : 0.5703
|
||
|
||
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 | 15 | | 0.478305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.556662 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.175210 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.556662 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.175210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.099083
|
||
|
||
Printed all double excitations greater than 0.173731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7847 %
|
||
|
||
Double Excitation Contribution : 13.2153 %
|
||
|
||
||T1||/||T2|| : 2.5626
|
||
|
||
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 | 15 | | 0.916402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.162658 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.162658 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.122022 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.075218 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.101763 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.101763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.186317
|
||
|
||
Printed all double excitations greater than 0.072706
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
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 1.2145192039 33.0487486873
|
||
2 1.3801396542 37.5555103943
|
||
3 1.4422895010 39.2466937550
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.702247957928876
|
||
@@ 1 2 -197.536627507595739
|
||
@@ 1 3 -197.474477660764904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1894 % / 0.8398 %
|
||
|
||
||T1||/||T2|| : 9.8064
|
||
|
||
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 | 15 | | 0.946711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.026822 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.020899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5507 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1287 % / 0.3206 %
|
||
|
||
||T1||/||T2|| : 14.8851
|
||
|
||
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 | 11 | | 0.291740 |
|
||
| 3 3 | 1 1 | 13 | | 0.291740 |
|
||
| 5 5 | 1 1 | 15 | | -0.225787 |
|
||
| 6 6 | 1 1 | 21 | | 0.605260 |
|
||
| 7 7 | 1 1 | 23 | | 0.605260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.003803 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003577 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (+) 112 | -0.003141 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005247 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004804 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005247 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004804 |
|
||
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004643 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | -0.002896 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005209 |
|
||
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003370 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007443 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003745 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | -0.002896 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007443 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003745 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005209 |
|
||
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003370 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003418 |
|
||
| 6 5 6 5 | 2 1 1 1 | 22 15 | (-) 246 | -0.002761 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.005568 |
|
||
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003469 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003418 |
|
||
| 7 5 7 5 | 2 1 1 1 | 24 15 | (-) 291 | -0.002761 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.005568 |
|
||
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003469 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012276 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.005071 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.004243 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.006978 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.004239 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.005460 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004194 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.004670 |
|
||
| 5 1 6 2 | 1 1 1 1 | 13 5 | (-) 383 | -0.002914 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | -0.004072 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004670 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.004072 |
|
||
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.010124 |
|
||
| 5 6 6 5 | 2 1 1 1 | 14 11 | (-) 402 | 0.002731 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | 0.005209 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.005209 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.005353 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003621 |
|
||
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.003621 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.005071 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.004243 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.006978 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.004239 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.005460 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004670 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.004072 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004194 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.004670 |
|
||
| 5 1 7 3 | 1 1 1 1 | 14 6 | (-) 587 | -0.002914 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | 0.004072 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.005209 |
|
||
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.010124 |
|
||
| 5 7 7 5 | 2 1 1 1 | 15 11 | (-) 606 | 0.002731 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | -0.005209 |
|
||
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.003621 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.005353 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003621 |
|
||
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005066 |
|
||
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005066 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.007490 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | 0.003357 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.006099 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.008213 |
|
||
| 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.002705 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.010883 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.008849 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006702 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.007820 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.008213 |
|
||
| 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.002705 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.010883 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.008849 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006702 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.007820 |
|
||
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.003891 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.010648 |
|
||
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.003025 |
|
||
| 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.002699 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.010648 |
|
||
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.003025 |
|
||
| 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.002699 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006369 |
|
||
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.002902 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.003072 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.008589 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.003159 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.006641 |
|
||
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.002902 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.003072 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.006641 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.008589 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.003159 |
|
||
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.005979 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.003156 |
|
||
| 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.002717 |
|
||
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.003326 |
|
||
| 1 6 6 1 | 4 1 1 1 | 17 1 | (-) 1208 | 0.002764 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003326 |
|
||
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.006694 |
|
||
| 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | -0.002756 |
|
||
| 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002756 |
|
||
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.005979 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.003156 |
|
||
| 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.002717 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003326 |
|
||
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.003326 |
|
||
| 1 7 7 1 | 4 1 1 1 | 18 1 | (-) 1415 | 0.002764 |
|
||
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.006694 |
|
||
| 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002756 |
|
||
| 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | 0.002756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.199550
|
||
|
||
|
||
Printed all double excitations greater than 0.002681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4876 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1224 % / 0.3900 %
|
||
|
||
||T1||/||T2|| : 13.9344
|
||
|
||
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 | 11 | | -0.248821 |
|
||
| 3 3 | 1 1 | 13 | | 0.248821 |
|
||
| 6 6 | 1 1 | 21 | | -0.659858 |
|
||
| 7 7 | 1 1 | 23 | | 0.659858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.017248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.199487
|
||
|
||
|
||
Printed all double excitations greater than 0.014316
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.5203203921 14.1586381020
|
||
2 1.2720605316 34.6145278633
|
||
3 1.7179106818 46.7467276018
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.396446769701328
|
||
@@ 2 2 -197.644706630227432
|
||
@@ 2 3 -197.198856479979383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4122 %
|
||
|
||
Double Excitation Contribution : 2.5878 %
|
||
|
||
||T1||/||T2|| : 6.1353
|
||
|
||
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 | 13 | | 0.972122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.047773 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.033004 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.033113 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.066742 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.039700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.197395
|
||
|
||
Printed all double excitations greater than 0.032173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3834 %
|
||
|
||
Double Excitation Contribution : 4.6166 %
|
||
|
||
||T1||/||T2|| : 4.5455
|
||
|
||
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 | 14 | | 0.957269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.054775 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.078006 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.056786 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.055995 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.073351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.195329
|
||
|
||
Printed all double excitations greater than 0.042972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.7467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3251 %
|
||
|
||
Double Excitation Contribution : 3.6749 %
|
||
|
||
||T1||/||T2|| : 5.1197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.976944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.040142 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.093697 |
|
||
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.050163 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.060113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.196291
|
||
|
||
Printed all double excitations greater than 0.038340
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.4501316964 12.2487065352
|
||
2 1.2435324221 33.8382385152
|
||
3 1.6887525918 45.9532956109
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.466635465435900
|
||
@@ 2 2 -197.673234739716662
|
||
@@ 2 3 -197.228014570019354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2281 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1638 % / 0.6081 %
|
||
|
||
||T1||/||T2|| : 11.3382
|
||
|
||
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 | 13 | | 0.977806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027697 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.029309 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.199227
|
||
|
||
|
||
Printed all double excitations greater than 0.017571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6923 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2735 % / 1.0342 %
|
||
|
||
||T1||/||T2|| : 8.6873
|
||
|
||
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 | 14 | | 0.963334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.028513 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.029948 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.023583 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.025479 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.024144 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.035311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.198688
|
||
|
||
|
||
Printed all double excitations greater than 0.022871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.9533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1733 % / 1.0630 %
|
||
|
||
||T1||/||T2|| : 8.9379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.964481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.032298 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.060076 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.023157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.022238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.5203203921 14.1586381020
|
||
2 1.2720605316 34.6145278633
|
||
3 1.7179106818 46.7467276018
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.396446769701356
|
||
@@ 3 2 -197.644706630227432
|
||
@@ 3 3 -197.198856479979383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4122 %
|
||
|
||
Double Excitation Contribution : 2.5878 %
|
||
|
||
||T1||/||T2|| : 6.1353
|
||
|
||
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 | 14 | | 0.972122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.047773 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.033113 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.066742 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.039700 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.033004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.197395
|
||
|
||
Printed all double excitations greater than 0.032173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3834 %
|
||
|
||
Double Excitation Contribution : 4.6166 %
|
||
|
||
||T1||/||T2|| : 4.5455
|
||
|
||
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 | 15 | | 0.957269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.055995 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.056786 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.078006 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.054775 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.073351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.195329
|
||
|
||
Printed all double excitations greater than 0.042972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.7467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3251 %
|
||
|
||
Double Excitation Contribution : 3.6749 %
|
||
|
||
||T1||/||T2|| : 5.1197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.976944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.040142 |
|
||
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.050163 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.093697 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.060113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.196291
|
||
|
||
Printed all double excitations greater than 0.038340
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.4501316964 12.2487065352
|
||
2 1.2435324221 33.8382385152
|
||
3 1.6887525918 45.9532956109
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.466635465435900
|
||
@@ 3 2 -197.673234739716662
|
||
@@ 3 3 -197.228014570019354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2281 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1638 % / 0.6081 %
|
||
|
||
||T1||/||T2|| : 11.3382
|
||
|
||
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 | 14 | | 0.977806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.029309 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019701 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.199227
|
||
|
||
|
||
Printed all double excitations greater than 0.017571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6923 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2735 % / 1.0342 %
|
||
|
||
||T1||/||T2|| : 8.6873
|
||
|
||
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 | 15 | | 0.963334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.023583 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.025479 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.029948 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.028513 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.024144 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.035311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.198688
|
||
|
||
|
||
Printed all double excitations greater than 0.022871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.9533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1733 % / 1.0630 %
|
||
|
||
||T1||/||T2|| : 8.9379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.964481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.032298 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.060076 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.023157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.022238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1744319383 31.9579187020
|
||
2 1.4897345845 40.5377401484
|
||
3 1.5032580890 40.9057334267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.742335223496127
|
||
@@ 4 2 -197.427032577359569
|
||
@@ 4 3 -197.413509072806733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6795 %
|
||
|
||
Double Excitation Contribution : 99.3205 %
|
||
|
||
||T1||/||T2|| : 0.0827
|
||
|
||
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 | 10 | | -0.057456 |
|
||
| 7 6 | 1 1 | 8 | | -0.057456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.935252 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.246092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.016486
|
||
|
||
Printed all double excitations greater than 0.199319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.5377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0605 %
|
||
|
||
Double Excitation Contribution : 1.9395 %
|
||
|
||
||T1||/||T2|| : 7.1106
|
||
|
||
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 | 10 | | 0.676166 |
|
||
| 7 6 | 1 1 | 8 | | -0.676166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.029117 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.029117 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.027883 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.027883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.198051
|
||
|
||
Printed all double excitations greater than 0.027853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.9057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0781 %
|
||
|
||
Double Excitation Contribution : 2.9219 %
|
||
|
||
||T1||/||T2|| : 5.7640
|
||
|
||
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 | 10 | | 0.679184 |
|
||
| 7 6 | 1 1 | 8 | | 0.679184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.072306 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.039458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.197056
|
||
|
||
Printed all double excitations greater than 0.034187
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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 1.1426132766 31.0920888717
|
||
2 1.4422891238 39.2466834903
|
||
3 1.4908659378 40.5685258384
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.774153885257903
|
||
@@ 4 2 -197.474478037986927
|
||
@@ 4 3 -197.425901224034845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1532 % / 97.3422 %
|
||
|
||
||T1||/||T2|| : 0.1603
|
||
|
||
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 | 10 | | 0.110271 |
|
||
| 7 6 | 1 1 | 8 | | -0.110271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.935849 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.201153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.031652
|
||
|
||
|
||
Printed all double excitations greater than 0.197479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4876 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1224 % / 0.3900 %
|
||
|
||
||T1||/||T2|| : 13.9345
|
||
|
||
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 | 5 | | 0.248821 |
|
||
| 3 2 | 1 1 | 3 | | 0.248821 |
|
||
| 6 7 | 1 1 | 10 | | 0.659858 |
|
||
| 7 6 | 1 1 | 8 | | 0.659858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005386 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.003791 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.005697 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.008482 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.003906 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.004245 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004913 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004318 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004167 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003135 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005386 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004318 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004167 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004913 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.007448 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003900 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005652 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.003791 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.005697 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.008482 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.003906 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.004245 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003135 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005652 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.007448 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003900 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003557 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003557 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003523 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004041 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003523 |
|
||
| 3 1 2 1 | 2 1 1 2 | 4 6 | (-) 420 | 0.003015 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004169 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.002880 |
|
||
| 6 1 7 1 | 1 5 1 2 | 10 10 | (-) 470 | 0.003015 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004169 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.002880 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010507 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009493 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.003991 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006740 |
|
||
| 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003355 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003105 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.006599 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006061 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006002 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.004198 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.006574 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003714 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003340 |
|
||
| 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003355 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.003887 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003746 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003105 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.004198 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.006574 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003714 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003340 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.003887 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003746 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006740 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.006599 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006061 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009493 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010507 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.003991 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006002 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005338 |
|
||
| 5 6 3 1 | 6 1 1 1 | 11 1 | (-) 636 | -0.002962 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003127 |
|
||
| 1 6 7 1 | 3 1 1 1 | 17 1 | (-) 642 | -0.003106 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003860 |
|
||
| 7 5 1 2 | 1 1 1 1 | 1 5 | (-) 702 | 0.002962 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005338 |
|
||
| 3 5 5 2 | 1 2 1 1 | 12 6 | (-) 732 | -0.002993 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003127 |
|
||
| 8 2 2 5 | 1 1 1 1 | 5 12 | (-) 839 | 0.002993 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003860 |
|
||
| 7 1 1 6 | 1 5 1 1 | 1 18 | (-) 949 | 0.003106 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003305 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.002988 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003305 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.012072 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.012701 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005038 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003616 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007436 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007410 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.002885 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.007622 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009876 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003448 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011558 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.003817 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011558 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006243 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003616 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007436 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.003817 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006243 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007410 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.002885 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.012072 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.012701 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.007622 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009876 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005038 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003448 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.004248 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003070 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.010234 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004067 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.010234 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004067 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.004248 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.199487
|
||
|
||
|
||
Printed all double excitations greater than 0.002863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.5685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1668 % / 0.6951 %
|
||
|
||
||T1||/||T2|| : 10.7252
|
||
|
||
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 | 10 | | -0.677852 |
|
||
| 7 6 | 1 1 | 8 | | 0.677852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.034837 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.019360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.199136
|
||
|
||
|
||
Printed all double excitations greater than 0.018567
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
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 0.9784883982 26.6260237487
|
||
2 1.3416528157 36.5082302438
|
||
3 1.4524259969 39.5225218388
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.938278763602653
|
||
@@ 5 2 -197.575114346135962
|
||
@@ 5 3 -197.464341164888992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9342 %
|
||
|
||
Double Excitation Contribution : 3.0658 %
|
||
|
||
||T1||/||T2|| : 5.6230
|
||
|
||
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 | 7 | | 0.952030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.092892 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.059668 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.040145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.196910
|
||
|
||
Printed all double excitations greater than 0.035019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5179 %
|
||
|
||
Double Excitation Contribution : 2.4821 %
|
||
|
||
||T1||/||T2|| : 6.2680
|
||
|
||
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 | 22 | | -0.694517 |
|
||
| 3 7 | 1 1 | 24 | | 0.694517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.034768 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.034768 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.045832 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.197502
|
||
|
||
Printed all double excitations greater than 0.031510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.5225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6911 %
|
||
|
||
Double Excitation Contribution : 4.3089 %
|
||
|
||
||T1||/||T2|| : 4.7125
|
||
|
||
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 | 22 | | 0.611566 |
|
||
| 3 7 | 1 1 | 24 | | 0.611566 |
|
||
| 5 1 | 2 2 | 8 | | -0.356978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.047868 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.047868 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042360 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042360 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.069657 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.069657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
Printed all single excitations greater than 0.195644
|
||
|
||
Printed all double excitations greater than 0.041516
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
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 0.7989413272 21.7402994156
|
||
2 1.2295753072 33.4584460984
|
||
3 1.2918514898 35.1530672300
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.117825834614592
|
||
@@ 5 2 -197.687191854646585
|
||
@@ 5 3 -197.624915672056090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1301 % / 0.4576 %
|
||
|
||
||T1||/||T2|| : 13.0057
|
||
|
||
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 | 7 | | 0.974722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.199411
|
||
|
||
|
||
Printed all double excitations greater than 0.015333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1680 % / 0.5887 %
|
||
|
||
||T1||/||T2|| : 11.4523
|
||
|
||
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 | 22 | | 0.676135 |
|
||
| 3 7 | 1 1 | 24 | | 0.676135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.032977 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.032977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
|
||
Printed all single excitations greater than 0.199242
|
||
|
||
|
||
Printed all double excitations greater than 0.017397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1923 % / 1.2108 %
|
||
|
||
||T1||/||T2|| : 8.3828
|
||
|
||
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 | 22 | | -0.693482 |
|
||
| 3 7 | 1 1 | 24 | | 0.693482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.057807 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.057807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198592
|
||
|
||
|
||
Printed all double excitations greater than 0.023691
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.8675003435 23.6058851483
|
||
2 1.4044568624 38.2172152885
|
||
3 1.4897464192 40.5380621885
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.049266818348940
|
||
@@ 6 2 -197.512310299434461
|
||
@@ 6 3 -197.427020742603531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7306 %
|
||
|
||
Double Excitation Contribution : 5.2694 %
|
||
|
||
||T1||/||T2|| : 4.2400
|
||
|
||
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 | 5 | | 0.958097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.075992 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.135347 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.059334 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.069581 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.046841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194659
|
||
|
||
Printed all double excitations greater than 0.045910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0201 %
|
||
|
||
Double Excitation Contribution : 3.9799 %
|
||
|
||
||T1||/||T2|| : 4.9119
|
||
|
||
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 | 14 | | 0.944401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.072821 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.072436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.195980
|
||
|
||
Printed all double excitations greater than 0.039899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.5381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4524 %
|
||
|
||
Double Excitation Contribution : 3.5476 %
|
||
|
||
||T1||/||T2|| : 5.2142
|
||
|
||
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 | 15 | | 0.946631 |
|
||
| 5 2 | 2 1 | 6 | | 0.200563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.069314 |
|
||
| 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.042783 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.048907 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.039886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.196420
|
||
|
||
Printed all double excitations greater than 0.037670
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.8137203737 22.1424577288
|
||
2 1.3836012515 37.6497052473
|
||
3 1.4447532014 39.3137344522
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.103046788091291
|
||
@@ 6 2 -197.533165910337743
|
||
@@ 6 3 -197.472013960399153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8803 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1716 % / 0.9481 %
|
||
|
||
||T1||/||T2|| : 9.3975
|
||
|
||
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 | 5 | | 0.975664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.051907 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.028433 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.023488 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.032975 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1851 % / 0.8073 %
|
||
|
||
||T1||/||T2|| : 9.9880
|
||
|
||
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 | 14 | | 0.949192 |
|
||
| 5 2 | 2 1 | 6 | | 0.280645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.038868 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.021692 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.021119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199005
|
||
|
||
|
||
Printed all double excitations greater than 0.019924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2520 % / 1.3527 %
|
||
|
||
||T1||/||T2|| : 7.8304
|
||
|
||
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 | 15 | | 0.960367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.079217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
|
||
Printed all single excitations greater than 0.198389
|
||
|
||
|
||
Printed all double excitations greater than 0.025336
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.8675003435 23.6058851483
|
||
2 1.4044568624 38.2172152885
|
||
3 1.4897464192 40.5380621885
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.049266818348940
|
||
@@ 7 2 -197.512310299434461
|
||
@@ 7 3 -197.427020742603531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7306 %
|
||
|
||
Double Excitation Contribution : 5.2694 %
|
||
|
||
||T1||/||T2|| : 4.2400
|
||
|
||
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 | 6 | | 0.958097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.075992 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.135347 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.059334 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.069581 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.046841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194659
|
||
|
||
Printed all double excitations greater than 0.045910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0201 %
|
||
|
||
Double Excitation Contribution : 3.9799 %
|
||
|
||
||T1||/||T2|| : 4.9119
|
||
|
||
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 | 15 | | 0.944401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.072821 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.072436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.195980
|
||
|
||
Printed all double excitations greater than 0.039899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.5381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4524 %
|
||
|
||
Double Excitation Contribution : 3.5476 %
|
||
|
||
||T1||/||T2|| : 5.2142
|
||
|
||
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 | 16 | | 0.946631 |
|
||
| 5 3 | 2 1 | 7 | | 0.200563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.042783 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.069314 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.048907 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.039886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.196420
|
||
|
||
Printed all double excitations greater than 0.037670
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.8137203737 22.1424577288
|
||
2 1.3836012515 37.6497052473
|
||
3 1.4447532014 39.3137344522
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.103046788091291
|
||
@@ 7 2 -197.533165910337743
|
||
@@ 7 3 -197.472013960399153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8803 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1716 % / 0.9481 %
|
||
|
||
||T1||/||T2|| : 9.3975
|
||
|
||
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 | 6 | | 0.975664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.051907 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.028433 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.023488 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.032975 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1851 % / 0.8073 %
|
||
|
||
||T1||/||T2|| : 9.9880
|
||
|
||
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 | 15 | | 0.949192 |
|
||
| 5 3 | 2 1 | 7 | | 0.280645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.038868 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.021692 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.021119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199005
|
||
|
||
|
||
Printed all double excitations greater than 0.019924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2520 % / 1.3527 %
|
||
|
||
||T1||/||T2|| : 7.8304
|
||
|
||
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 | 16 | | 0.960367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.079217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
|
||
Printed all single excitations greater than 0.198389
|
||
|
||
|
||
Printed all double excitations greater than 0.025336
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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 1.3296132133 36.1806159989
|
||
2 1.3416528159 36.5082302503
|
||
3 1.3849755254 37.6871011442
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.587153948471610
|
||
@@ 8 2 -197.575114345894093
|
||
@@ 8 3 -197.531791636369462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7304 %
|
||
|
||
Double Excitation Contribution : 12.2696 %
|
||
|
||
||T1||/||T2|| : 2.6740
|
||
|
||
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 | 10 | | -0.658748 |
|
||
| 3 6 | 1 1 | 8 | | 0.658749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.219146 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.219146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.187329
|
||
|
||
Printed all double excitations greater than 0.070056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5179 %
|
||
|
||
Double Excitation Contribution : 2.4821 %
|
||
|
||
||T1||/||T2|| : 6.2680
|
||
|
||
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 | 10 | | 0.694517 |
|
||
| 3 6 | 1 1 | 8 | | 0.694517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.034768 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.034768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.197502
|
||
|
||
Printed all double excitations greater than 0.031510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.0104 %
|
||
|
||
Double Excitation Contribution : 87.9896 %
|
||
|
||
||T1||/||T2|| : 0.3695
|
||
|
||
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 | 10 | | -0.238024 |
|
||
| 3 6 | 1 1 | 8 | | 0.238024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.644322 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.644322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.069312
|
||
|
||
Printed all double excitations greater than 0.187606
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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 1.2918511755 35.1530586782
|
||
2 1.3337717843 36.2937764700
|
||
3 1.3874941909 37.7556375179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.624915986327068
|
||
@@ 8 2 -197.582995377548770
|
||
@@ 8 3 -197.529272970903492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1923 % / 1.2108 %
|
||
|
||
||T1||/||T2|| : 8.3828
|
||
|
||
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 | 10 | | 0.693483 |
|
||
| 3 6 | 1 1 | 8 | | 0.693483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.057805 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.057805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198592
|
||
|
||
|
||
Printed all double excitations greater than 0.023690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2350 % / 0.6575 %
|
||
|
||
||T1||/||T2|| : 10.5380
|
||
|
||
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 | 10 | | -0.698900 |
|
||
| 3 6 | 1 1 | 8 | | 0.698900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.009929 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.009929 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.005321 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.006153 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.005321 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.006153 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.011926 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.014316 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012655 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.012655 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007266 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007609 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007266 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007609 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.017429 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.017429 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.011926 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.014316 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008538 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006136 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006136 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008538 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006440 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006440 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.015667 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.008519 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.003943 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.008519 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | 0.005761 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.015667 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.004098 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.009075 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.004098 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010839 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.009075 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.004933 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.003930 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.003820 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.004184 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.004933 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.003930 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.003820 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.003943 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.005169 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.005079 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.016279 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.016889 |
|
||
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | 0.005598 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010054 |
|
||
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | 0.005064 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | -0.004166 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.005909 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004857 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005743 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004857 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.004197 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.010123 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004197 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.004025 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003953 |
|
||
| 5 5 2 7 | 3 2 1 1 | 7 15 | (-) 548 | 0.003888 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003953 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.006713 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.008791 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | 0.013497 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.011711 |
|
||
| 1 5 6 7 | 1 4 1 1 | 14 17 | (-) 593 | 0.004790 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | -0.005169 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | 0.005079 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.016279 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.010054 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.016889 |
|
||
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.005064 |
|
||
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.005598 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | 0.004166 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005909 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005743 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004857 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004857 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.010123 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004197 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004197 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.004025 |
|
||
| 5 5 3 6 | 1 4 1 1 | 6 16 | (-) 927 | -0.003888 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003953 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003953 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.008791 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | 0.011710 |
|
||
| 3 5 5 6 | 2 6 1 1 | 13 18 | (-) 972 | -0.004790 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011309 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.005761 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.010613 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004184 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010839 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.004714 |
|
||
| 3 5 6 5 | 2 2 1 1 | 9 16 | (-) 1171 | 0.004093 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004098 |
|
||
| 8 6 1 6 | 1 1 2 1 | 2 21 | (-) 1219 | -0.004093 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004098 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.004714 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.010613 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.011309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.199106
|
||
|
||
|
||
Printed all double excitations greater than 0.003779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.4631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1348 % / 87.4020 %
|
||
|
||
||T1||/||T2|| : 0.3773
|
||
|
||
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 | 10 | | 0.226926 |
|
||
| 3 6 | 1 1 | 8 | | 0.226926 |
|
||
| 6 3 | 1 1 | 5 | | 0.101755 |
|
||
| 7 2 | 1 1 | 3 | | 0.101755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.642505 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.642505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.070606
|
||
|
||
|
||
Printed all double excitations greater than 0.187122
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.9167671618129702
|
||
Iter. 1: Coupled cluster CC3 energy : -198.9212727335283262
|
||
Iter. 2: Coupled cluster CC3 energy : -198.9211684580333497
|
||
Iter. 3: Coupled cluster CC3 energy : -198.9212739772802365
|
||
Iter. 4: Coupled cluster CC3 energy : -198.9212713562637589
|
||
Iter. 5: Coupled cluster CC3 energy : -198.9212698178442906
|
||
Iter. 6: Coupled cluster CC3 energy : -198.9212697187533934
|
||
Iter. 7: Coupled cluster CC3 energy : -198.9212697792525262
|
||
Iter. 8: Coupled cluster CC3 energy : -198.9212697746661433
|
||
|
||
CC3 energy converged to within 0.10D-07 is -198.921269774666
|
||
Final 2-norm of the CC vector function: 5.23477264D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.5483618762
|
||
|
||
Total RSTAR energy: -198.9167671618
|
||
|
||
Total CC3 energy: -198.9212697747
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
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= 1.322422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0398093444 28.2946515745
|
||
2 1.0574416243 28.7744503184
|
||
3 1.3092070236 35.6253353294
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.881460430306902
|
||
@@ 1 2 -197.863828150368619
|
||
@@ 1 3 -197.612062751070710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6222 %
|
||
|
||
Double Excitation Contribution : 99.3778 %
|
||
|
||
||T1||/||T2|| : 0.0791
|
||
|
||
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 | 21 | | -0.054258 |
|
||
| 7 7 | 1 1 | 23 | | 0.054258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.653188 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.209459 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.653188 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.209459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.015776
|
||
|
||
Printed all double excitations greater than 0.199377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.6193 %
|
||
|
||
Double Excitation Contribution : 91.3807 %
|
||
|
||
||T1||/||T2|| : 0.3071
|
||
|
||
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 | 15 | | 0.279550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.619659 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.197001 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.619659 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.197001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.058717
|
||
|
||
Printed all double excitations greater than 0.191187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7320 %
|
||
|
||
Double Excitation Contribution : 10.2680 %
|
||
|
||
||T1||/||T2|| : 2.9562
|
||
|
||
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 | 15 | | 0.930441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.094287 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.094287 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.153159 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.088190 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.092935 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.092935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.189454
|
||
|
||
Printed all double excitations greater than 0.064087
|
||
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= 1.309207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.040166 28.304365
|
||
2 1.057757 28.783036
|
||
3 1.309229 35.625942
|
||
|
||
Converged root to diff. -0.000022 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.612040467515186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6230 %
|
||
|
||
Double Excitation Contribution : 99.3770 %
|
||
|
||
||T1||/||T2|| : 0.0792
|
||
|
||
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 | 21 | | -0.054294 |
|
||
| 7 7 | 1 1 | 23 | | 0.054294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.653144 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.209485 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.653144 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.209485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.015786
|
||
|
||
Printed all double excitations greater than 0.199376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.6366 %
|
||
|
||
Double Excitation Contribution : 91.3634 %
|
||
|
||
||T1||/||T2|| : 0.3075
|
||
|
||
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 | 15 | | 0.279842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.619570 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.196998 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.619570 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.196998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.058776
|
||
|
||
Printed all double excitations greater than 0.191168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7315 %
|
||
|
||
Double Excitation Contribution : 10.2685 %
|
||
|
||
||T1||/||T2|| : 2.9561
|
||
|
||
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 | 15 | | 0.930441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.094369 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.094369 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.153113 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.088170 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.092925 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.092925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.189453
|
||
|
||
Printed all double excitations greater than 0.064089
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.057757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.046550 28.478071
|
||
2 1.063412 28.936912
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.063412
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.046414 28.474381
|
||
2 1.063293 28.933669
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.063293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.046417 28.474456
|
||
2 1.063295 28.933732
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.857974644210685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6426 %
|
||
|
||
Double Excitation Contribution : 99.3574 %
|
||
|
||
||T1||/||T2|| : 0.0804
|
||
|
||
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 | 21 | | -0.055184 |
|
||
| 7 7 | 1 1 | 23 | | 0.055184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.652387 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.209819 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.652387 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.209819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.016032
|
||
|
||
Printed all double excitations greater than 0.199356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.9583 %
|
||
|
||
Double Excitation Contribution : 91.0417 %
|
||
|
||
||T1||/||T2|| : 0.3137
|
||
|
||
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 | 15 | | 0.285112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.617949 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.196828 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.617949 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.196828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.059861
|
||
|
||
Printed all double excitations greater than 0.190832
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.046417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.046824 28.485533
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.046824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.046815 28.485278
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.874455045048506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6439 %
|
||
|
||
Double Excitation Contribution : 99.3561 %
|
||
|
||
||T1||/||T2|| : 0.0805
|
||
|
||
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 | 21 | | -0.055240 |
|
||
| 7 7 | 1 1 | 23 | | 0.055240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.652345 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.209843 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.652345 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.209843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.016048
|
||
|
||
Printed all double excitations greater than 0.199355
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
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= 1.442290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2150510726 33.0632215722
|
||
2 1.3796228846 37.5414483785
|
||
3 1.4416929706 39.2304613361
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.706218702029986
|
||
@@ 1 2 -197.541646890038464
|
||
@@ 1 3 -197.479576804056279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2072 % / 0.9260 %
|
||
|
||
||T1||/||T2|| : 9.3406
|
||
|
||
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 | 15 | | 0.945803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.028650 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.022023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
|
||
Printed all single excitations greater than 0.198864
|
||
|
||
|
||
Printed all double excitations greater than 0.021290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1366 % / 0.3536 %
|
||
|
||
||T1||/||T2|| : 14.2480
|
||
|
||
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 | 11 | | 0.296409 |
|
||
| 3 3 | 1 1 | 13 | | 0.296409 |
|
||
| 5 5 | 1 1 | 15 | | -0.223894 |
|
||
| 6 6 | 1 1 | 21 | | 0.603036 |
|
||
| 7 7 | 1 1 | 23 | | 0.603036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004037 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003688 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (+) 112 | -0.003368 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005235 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004739 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005235 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004739 |
|
||
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004180 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | -0.002824 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005476 |
|
||
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003382 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007468 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003945 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | -0.002824 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007468 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003945 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005476 |
|
||
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003382 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003505 |
|
||
| 6 5 6 5 | 2 1 1 1 | 22 15 | (-) 246 | -0.002826 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.005685 |
|
||
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003511 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003505 |
|
||
| 7 5 7 5 | 2 1 1 1 | 24 15 | (-) 291 | -0.002826 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.005685 |
|
||
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003511 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012452 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.005146 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.004509 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007332 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.003007 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.004835 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.005622 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004302 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.004717 |
|
||
| 5 1 6 2 | 1 1 1 1 | 13 5 | (-) 383 | -0.003260 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | -0.004213 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004717 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.004213 |
|
||
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.010930 |
|
||
| 5 6 6 5 | 2 1 1 1 | 14 11 | (-) 402 | 0.002923 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | 0.005265 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.005265 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.006582 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003738 |
|
||
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.003738 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.005146 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.004509 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007332 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.003007 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.004835 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.005622 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004717 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.004213 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004302 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.004717 |
|
||
| 5 1 7 3 | 1 1 1 1 | 14 6 | (-) 587 | -0.003260 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | 0.004213 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.005265 |
|
||
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.010930 |
|
||
| 5 7 7 5 | 2 1 1 1 | 15 11 | (-) 606 | 0.002923 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | -0.005265 |
|
||
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.003738 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.006582 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003738 |
|
||
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005022 |
|
||
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005022 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.007997 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | 0.003505 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.006347 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.008371 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011694 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009711 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006922 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.008124 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.008371 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011694 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009711 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006922 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.008124 |
|
||
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.004042 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.011953 |
|
||
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.003190 |
|
||
| 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.002808 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.011953 |
|
||
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.003190 |
|
||
| 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.002808 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006364 |
|
||
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.002896 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.003097 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009092 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.003212 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007069 |
|
||
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.002896 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.003097 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007069 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009092 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.003212 |
|
||
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.006172 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.003367 |
|
||
| 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.002830 |
|
||
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.003357 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003357 |
|
||
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.007156 |
|
||
| 1 5 6 2 | 1 1 1 1 | 14 5 | (-) 1167 | 0.002904 |
|
||
| 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | -0.002801 |
|
||
| 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002801 |
|
||
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.006172 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.003367 |
|
||
| 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.002830 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003357 |
|
||
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.003357 |
|
||
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.007156 |
|
||
| 1 5 7 3 | 1 1 1 1 | 15 6 | (-) 1372 | 0.002904 |
|
||
| 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002801 |
|
||
| 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | 0.002801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.199509
|
||
|
||
|
||
Printed all double excitations greater than 0.002801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1372 % / 0.4205 %
|
||
|
||
||T1||/||T2|| : 13.3527
|
||
|
||
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 | 11 | | -0.256033 |
|
||
| 3 3 | 1 1 | 13 | | 0.256033 |
|
||
| 6 6 | 1 1 | 21 | | -0.656920 |
|
||
| 7 7 | 1 1 | 23 | | 0.656920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.017519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.014936
|
||
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= 1.441693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.215051 33.063213
|
||
2 1.379623 37.541445
|
||
3 1.441693 39.230456
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.479576991043672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2072 % / 0.9260 %
|
||
|
||
||T1||/||T2|| : 9.3406
|
||
|
||
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 | 15 | | 0.945803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.028650 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.022023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
|
||
Printed all single excitations greater than 0.198864
|
||
|
||
|
||
Printed all double excitations greater than 0.021290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1366 % / 0.3536 %
|
||
|
||
||T1||/||T2|| : 14.2480
|
||
|
||
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 | 11 | | 0.296409 |
|
||
| 3 3 | 1 1 | 13 | | 0.296409 |
|
||
| 5 5 | 1 1 | 15 | | -0.223894 |
|
||
| 6 6 | 1 1 | 21 | | 0.603036 |
|
||
| 7 7 | 1 1 | 23 | | 0.603036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004037 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003688 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (+) 112 | -0.003368 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005235 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004739 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005235 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004739 |
|
||
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004180 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | -0.002824 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005476 |
|
||
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003382 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007468 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003945 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | -0.002824 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007468 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003945 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005476 |
|
||
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003382 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003505 |
|
||
| 6 5 6 5 | 2 1 1 1 | 22 15 | (-) 246 | -0.002826 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.005685 |
|
||
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003511 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003505 |
|
||
| 7 5 7 5 | 2 1 1 1 | 24 15 | (-) 291 | -0.002826 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.005685 |
|
||
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003511 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012452 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.005146 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.004509 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007332 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.003007 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.004835 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.005622 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004302 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.004717 |
|
||
| 5 1 6 2 | 1 1 1 1 | 13 5 | (-) 383 | -0.003260 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | -0.004213 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004717 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.004213 |
|
||
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.010930 |
|
||
| 5 6 6 5 | 2 1 1 1 | 14 11 | (-) 402 | 0.002923 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | 0.005265 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.005265 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.006582 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003738 |
|
||
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.003738 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.005146 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.004509 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007332 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.003007 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.004835 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.005622 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004717 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.004213 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004302 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.004717 |
|
||
| 5 1 7 3 | 1 1 1 1 | 14 6 | (-) 587 | -0.003260 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | 0.004213 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.005265 |
|
||
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.010930 |
|
||
| 5 7 7 5 | 2 1 1 1 | 15 11 | (-) 606 | 0.002923 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | -0.005265 |
|
||
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.003738 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.006582 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003738 |
|
||
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005022 |
|
||
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005022 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.007997 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | 0.003505 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.006347 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.008371 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011694 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009711 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006922 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.008124 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.008371 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011694 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009711 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006922 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.008124 |
|
||
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.004042 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.011953 |
|
||
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.003190 |
|
||
| 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.002808 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.011953 |
|
||
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.003190 |
|
||
| 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.002808 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006364 |
|
||
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.002896 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.003097 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009092 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.003212 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007069 |
|
||
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.002896 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.003097 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007069 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009092 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.003212 |
|
||
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.006172 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.003367 |
|
||
| 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.002830 |
|
||
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.003357 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003357 |
|
||
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.007156 |
|
||
| 1 5 6 2 | 1 1 1 1 | 14 5 | (-) 1167 | 0.002904 |
|
||
| 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | -0.002801 |
|
||
| 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002801 |
|
||
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.006172 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.003367 |
|
||
| 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.002830 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003357 |
|
||
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.003357 |
|
||
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.007156 |
|
||
| 1 5 7 3 | 1 1 1 1 | 15 6 | (-) 1372 | 0.002904 |
|
||
| 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002801 |
|
||
| 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | 0.002801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.199509
|
||
|
||
|
||
Printed all double excitations greater than 0.002801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1372 % / 0.4205 %
|
||
|
||
||T1||/||T2|| : 13.3527
|
||
|
||
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 | 11 | | -0.256033 |
|
||
| 3 3 | 1 1 | 13 | | 0.256033 |
|
||
| 6 6 | 1 1 | 21 | | -0.656920 |
|
||
| 7 7 | 1 1 | 23 | | 0.656920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.017519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.014936
|
||
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= 1.379623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.215061 33.063501
|
||
2 1.379632 37.541684
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.541638228276184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2070 % / 0.9251 %
|
||
|
||
||T1||/||T2|| : 9.3452
|
||
|
||
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 | 15 | | 0.945804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.028636 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.022013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
|
||
Printed all single excitations greater than 0.198865
|
||
|
||
|
||
Printed all double excitations greater than 0.021280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1364 % / 0.3532 %
|
||
|
||
||T1||/||T2|| : 14.2553
|
||
|
||
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 | 11 | | 0.296370 |
|
||
| 3 3 | 1 1 | 13 | | 0.296370 |
|
||
| 5 5 | 1 1 | 15 | | -0.223965 |
|
||
| 6 6 | 1 1 | 21 | | 0.603044 |
|
||
| 7 7 | 1 1 | 23 | | 0.603044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004037 |
|
||
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003686 |
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | (+) 112 | -0.003367 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005234 |
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004738 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005234 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004738 |
|
||
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004187 |
|
||
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | -0.002824 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005470 |
|
||
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003382 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007463 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003940 |
|
||
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | -0.002824 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007463 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003940 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005470 |
|
||
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003382 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003506 |
|
||
| 6 5 6 5 | 2 1 1 1 | 22 15 | (-) 246 | -0.002826 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.005683 |
|
||
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003510 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003506 |
|
||
| 7 5 7 5 | 2 1 1 1 | 24 15 | (-) 291 | -0.002826 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.005683 |
|
||
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003510 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012447 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.005145 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.004504 |
|
||
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007331 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.002997 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.004825 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.005621 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004300 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.004717 |
|
||
| 5 1 6 2 | 1 1 1 1 | 13 5 | (-) 383 | -0.003258 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | -0.004212 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004717 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.004212 |
|
||
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.010927 |
|
||
| 5 6 6 5 | 2 1 1 1 | 14 11 | (-) 402 | 0.002923 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | 0.005264 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.005264 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.006577 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003738 |
|
||
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.003738 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.005145 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.004504 |
|
||
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007331 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.002997 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.004825 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.005621 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004717 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.004212 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004300 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.004717 |
|
||
| 5 1 7 3 | 1 1 1 1 | 14 6 | (-) 587 | -0.003258 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | 0.004212 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.005264 |
|
||
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.010927 |
|
||
| 5 7 7 5 | 2 1 1 1 | 15 11 | (-) 606 | 0.002923 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | -0.005264 |
|
||
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.003738 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.006577 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003738 |
|
||
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005018 |
|
||
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005018 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.007994 |
|
||
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | 0.003505 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.006348 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.008368 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011686 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009702 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006920 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.008120 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.008368 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011686 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009702 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006920 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.008120 |
|
||
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.004042 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.011934 |
|
||
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.003189 |
|
||
| 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.002803 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.011934 |
|
||
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.003189 |
|
||
| 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.002803 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006361 |
|
||
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.002896 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.003096 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009080 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.003212 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007059 |
|
||
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.002896 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.003096 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007059 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009080 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.003212 |
|
||
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.006171 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.003364 |
|
||
| 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.002829 |
|
||
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.003356 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003356 |
|
||
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.007154 |
|
||
| 1 5 6 2 | 1 1 1 1 | 14 5 | (-) 1167 | 0.002902 |
|
||
| 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | -0.002801 |
|
||
| 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002801 |
|
||
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.006171 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.003364 |
|
||
| 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.002829 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003356 |
|
||
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.003356 |
|
||
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.007154 |
|
||
| 1 5 7 3 | 1 1 1 1 | 15 6 | (-) 1372 | 0.002902 |
|
||
| 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002801 |
|
||
| 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | 0.002801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.199510
|
||
|
||
|
||
Printed all double excitations greater than 0.002799
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.215061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.215082 33.064077
|
||
|
||
Converged root to diff. -0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.706187282833952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2064 % / 0.9226 %
|
||
|
||
||T1||/||T2|| : 9.3582
|
||
|
||
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 | 15 | | 0.945842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.028584 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.021982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021251
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.717911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5202677678 14.1572061222
|
||
2 1.2728326166 34.6355373653
|
||
3 1.7069686381 46.4489794444
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.401002006847108
|
||
@@ 2 2 -197.648437158065661
|
||
@@ 2 3 -197.214301136612676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1488 %
|
||
|
||
Double Excitation Contribution : 2.8512 %
|
||
|
||
||T1||/||T2|| : 5.8372
|
||
|
||
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 | 13 | | 0.970179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.049635 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.034553 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.034845 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.073912 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.197128
|
||
|
||
Printed all double excitations greater than 0.033771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4266 %
|
||
|
||
Double Excitation Contribution : 5.5734 %
|
||
|
||
||T1||/||T2|| : 4.1161
|
||
|
||
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 | 14 | | 0.950499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.059215 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.088018 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.064476 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.068392 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.082357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.194347
|
||
|
||
Printed all double excitations greater than 0.047216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.4490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.9377 %
|
||
|
||
Double Excitation Contribution : 37.0623 %
|
||
|
||
||T1||/||T2|| : 1.3031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.787617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.306843 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.481304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.158667
|
||
|
||
Printed all double excitations greater than 0.121758
|
||
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= 1.706969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520269 14.157233
|
||
2 1.272831 34.635489
|
||
3 1.707055 46.451343
|
||
|
||
Converged root to diff. -0.000087 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.214214289744007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1490 %
|
||
|
||
Double Excitation Contribution : 2.8510 %
|
||
|
||
||T1||/||T2|| : 5.8374
|
||
|
||
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 | 13 | | 0.970182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.049636 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.034551 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.034845 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.073899 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.197128
|
||
|
||
Printed all double excitations greater than 0.033770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4289 %
|
||
|
||
Double Excitation Contribution : 5.5711 %
|
||
|
||
||T1||/||T2|| : 4.1170
|
||
|
||
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 | 14 | | 0.950516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.059206 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.088007 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.064462 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.068362 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.082337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.194349
|
||
|
||
Printed all double excitations greater than 0.047207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.4513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.2806 %
|
||
|
||
Double Excitation Contribution : 36.7194 %
|
||
|
||
||T1||/||T2|| : 1.3128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.789779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.305149 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.478965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.159098
|
||
|
||
Printed all double excitations greater than 0.121193
|
||
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= 1.272831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520360 14.159719
|
||
2 1.272743 34.633092
|
||
|
||
Converged root to diff. 0.000088 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.648527029160732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1709 %
|
||
|
||
Double Excitation Contribution : 2.8291 %
|
||
|
||
||T1||/||T2|| : 5.8606
|
||
|
||
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 | 13 | | 0.970366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.049512 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.034397 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.034677 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.073346 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.197151
|
||
|
||
Printed all double excitations greater than 0.033640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5245 %
|
||
|
||
Double Excitation Contribution : 5.4755 %
|
||
|
||
||T1||/||T2|| : 4.1549
|
||
|
||
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 | 14 | | 0.951231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.058824 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.087025 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.063678 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.067085 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.081488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.194447
|
||
|
||
Printed all double excitations greater than 0.046800
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.520360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520523 14.164149
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.520523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520523 14.164148
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.400746891070384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2009 %
|
||
|
||
Double Excitation Contribution : 2.7991 %
|
||
|
||
||T1||/||T2|| : 5.8928
|
||
|
||
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 | 13 | | 0.970615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.049337 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.034196 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.034454 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.072575 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.197181
|
||
|
||
Printed all double excitations greater than 0.033461
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.688753
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4503655617 12.2550703342
|
||
2 1.2444065958 33.8620259914
|
||
3 1.6744656176 45.5645272661
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.470904212971078
|
||
@@ 2 2 -197.676863178879387
|
||
@@ 2 3 -197.246804157096420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1746 % / 0.6737 %
|
||
|
||
||T1||/||T2|| : 10.8111
|
||
|
||
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 | 13 | | 0.976695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029256 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.032781 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199150
|
||
|
||
|
||
Printed all double excitations greater than 0.018421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3212 % / 1.2548 %
|
||
|
||
||T1||/||T2|| : 7.9027
|
||
|
||
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 | 14 | | 0.959306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.031544 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.034117 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.025420 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.033199 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.026697 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.039843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198418
|
||
|
||
|
||
Printed all double excitations greater than 0.025108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.5645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.4711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3980 % / 18.1309 %
|
||
|
||
||T1||/||T2|| : 2.0969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.872020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.256960 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.310447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.180523
|
||
|
||
|
||
Printed all double excitations greater than 0.086090
|
||
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= 1.674466
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450360 12.254920
|
||
2 1.244382 33.861366
|
||
3 1.674597 45.568114
|
||
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= 1.674597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450360 12.254922
|
||
2 1.244383 33.861372
|
||
3 1.674597 45.568103
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.246672765685446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1746 % / 0.6736 %
|
||
|
||
||T1||/||T2|| : 10.8113
|
||
|
||
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 | 13 | | 0.976698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029256 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.032778 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199150
|
||
|
||
|
||
Printed all double excitations greater than 0.018421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3212 % / 1.2547 %
|
||
|
||
||T1||/||T2|| : 7.9029
|
||
|
||
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 | 14 | | 0.959313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.031544 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.034117 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.025419 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.033190 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.026695 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.039842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198418
|
||
|
||
|
||
Printed all double excitations greater than 0.025107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.5681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.7193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3949 % / 17.8858 %
|
||
|
||
||T1||/||T2|| : 2.1143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.873406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.255055 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.308343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.180797
|
||
|
||
|
||
Printed all double excitations greater than 0.085512
|
||
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= 1.244383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450437 12.257017
|
||
2 1.244310 33.859390
|
||
|
||
Converged root to diff. 0.000073 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.676960062187817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1737 % / 0.6677 %
|
||
|
||
||T1||/||T2|| : 10.8557
|
||
|
||
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 | 13 | | 0.976817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029111 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.032484 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.199157
|
||
|
||
|
||
Printed all double excitations greater than 0.018346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3165 % / 1.2323 %
|
||
|
||
||T1||/||T2|| : 7.9729
|
||
|
||
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 | 14 | | 0.959754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.031260 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.033703 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.025254 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.032394 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.026452 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.039407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.198445
|
||
|
||
|
||
Printed all double excitations greater than 0.024890
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.450437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450583 12.260988
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.450583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450583 12.260989
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.470686702959114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1684 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1724 % / 0.6592 %
|
||
|
||
||T1||/||T2|| : 10.9199
|
||
|
||
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 | 13 | | 0.976986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.028907 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.032039 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.199167
|
||
|
||
|
||
Printed all double excitations greater than 0.018239
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.717911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5202677678 14.1572061222
|
||
2 1.2728326166 34.6355373653
|
||
3 1.7069686381 46.4489794444
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.401002006847108
|
||
@@ 3 2 -197.648437158065661
|
||
@@ 3 3 -197.214301136612647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1488 %
|
||
|
||
Double Excitation Contribution : 2.8512 %
|
||
|
||
||T1||/||T2|| : 5.8372
|
||
|
||
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 | 14 | | 0.970179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.049635 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.034845 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.073912 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042525 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.034553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.197128
|
||
|
||
Printed all double excitations greater than 0.033771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4266 %
|
||
|
||
Double Excitation Contribution : 5.5734 %
|
||
|
||
||T1||/||T2|| : 4.1161
|
||
|
||
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 | 15 | | 0.950499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.068392 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.064476 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.088018 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.059215 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.082357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.194347
|
||
|
||
Printed all double excitations greater than 0.047216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.4490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.9377 %
|
||
|
||
Double Excitation Contribution : 37.0623 %
|
||
|
||
||T1||/||T2|| : 1.3031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.787617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.306843 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.481304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.158667
|
||
|
||
Printed all double excitations greater than 0.121758
|
||
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= 1.706969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520269 14.157233
|
||
2 1.272831 34.635489
|
||
3 1.707055 46.451343
|
||
|
||
Converged root to diff. -0.000087 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.214214289743978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1490 %
|
||
|
||
Double Excitation Contribution : 2.8510 %
|
||
|
||
||T1||/||T2|| : 5.8374
|
||
|
||
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 | 14 | | 0.970182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.049636 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.034845 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.073899 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042524 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.034551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.197128
|
||
|
||
Printed all double excitations greater than 0.033770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4289 %
|
||
|
||
Double Excitation Contribution : 5.5711 %
|
||
|
||
||T1||/||T2|| : 4.1170
|
||
|
||
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 | 15 | | 0.950516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.068362 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.064462 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.088007 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.059206 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.082337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.194349
|
||
|
||
Printed all double excitations greater than 0.047207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.4513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.2806 %
|
||
|
||
Double Excitation Contribution : 36.7194 %
|
||
|
||
||T1||/||T2|| : 1.3128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.789779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.305149 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.478965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.159098
|
||
|
||
Printed all double excitations greater than 0.121193
|
||
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= 1.272831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520360 14.159719
|
||
2 1.272743 34.633092
|
||
|
||
Converged root to diff. 0.000088 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.648527029160732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1709 %
|
||
|
||
Double Excitation Contribution : 2.8291 %
|
||
|
||
||T1||/||T2|| : 5.8606
|
||
|
||
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 | 14 | | 0.970366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.049512 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.034677 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.073346 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042304 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.034397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.197151
|
||
|
||
Printed all double excitations greater than 0.033640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5245 %
|
||
|
||
Double Excitation Contribution : 5.4755 %
|
||
|
||
||T1||/||T2|| : 4.1549
|
||
|
||
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 | 15 | | 0.951231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.067085 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.063678 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.087025 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.058824 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.081488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.194447
|
||
|
||
Printed all double excitations greater than 0.046800
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.520360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520523 14.164149
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.520523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520523 14.164148
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.400746891070384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2009 %
|
||
|
||
Double Excitation Contribution : 2.7991 %
|
||
|
||
||T1||/||T2|| : 5.8928
|
||
|
||
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 | 14 | | 0.970615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.049337 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.034454 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.072575 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042001 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.034196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.197181
|
||
|
||
Printed all double excitations greater than 0.033461
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.688753
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4503655617 12.2550703342
|
||
2 1.2444065958 33.8620259914
|
||
3 1.6744656176 45.5645272661
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.470904212971078
|
||
@@ 3 2 -197.676863178879387
|
||
@@ 3 3 -197.246804157096420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1746 % / 0.6737 %
|
||
|
||
||T1||/||T2|| : 10.8111
|
||
|
||
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 | 14 | | 0.976695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.032781 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021019 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199150
|
||
|
||
|
||
Printed all double excitations greater than 0.018421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3212 % / 1.2548 %
|
||
|
||
||T1||/||T2|| : 7.9027
|
||
|
||
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 | 15 | | 0.959306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.025420 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.033199 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.034117 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.031544 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.026697 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.039843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198418
|
||
|
||
|
||
Printed all double excitations greater than 0.025108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.5645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.4711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3980 % / 18.1309 %
|
||
|
||
||T1||/||T2|| : 2.0969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.872020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.256960 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.310447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.180523
|
||
|
||
|
||
Printed all double excitations greater than 0.086090
|
||
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= 1.674466
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450360 12.254920
|
||
2 1.244382 33.861366
|
||
3 1.674597 45.568114
|
||
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= 1.674597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450360 12.254922
|
||
2 1.244383 33.861372
|
||
3 1.674597 45.568103
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.246672765685446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1746 % / 0.6736 %
|
||
|
||
||T1||/||T2|| : 10.8113
|
||
|
||
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 | 14 | | 0.976698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.032778 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021019 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199150
|
||
|
||
|
||
Printed all double excitations greater than 0.018421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3212 % / 1.2547 %
|
||
|
||
||T1||/||T2|| : 7.9029
|
||
|
||
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 | 15 | | 0.959313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.025419 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.033190 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.034117 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.031544 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.026695 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.039842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198418
|
||
|
||
|
||
Printed all double excitations greater than 0.025107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.5681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.7193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3949 % / 17.8858 %
|
||
|
||
||T1||/||T2|| : 2.1143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.873406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.255055 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.308343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.180797
|
||
|
||
|
||
Printed all double excitations greater than 0.085512
|
||
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= 1.244383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450437 12.257017
|
||
2 1.244310 33.859390
|
||
|
||
Converged root to diff. 0.000073 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.676960062187817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1737 % / 0.6677 %
|
||
|
||
||T1||/||T2|| : 10.8557
|
||
|
||
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 | 14 | | 0.976817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.032484 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020917 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.199157
|
||
|
||
|
||
Printed all double excitations greater than 0.018346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3165 % / 1.2323 %
|
||
|
||
||T1||/||T2|| : 7.9729
|
||
|
||
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 | 15 | | 0.959754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.025254 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.032394 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.033703 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.031260 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.026452 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.039407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.198445
|
||
|
||
|
||
Printed all double excitations greater than 0.024890
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.450437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450583 12.260988
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.450583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450583 12.260989
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.470686702959114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1684 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1724 % / 0.6592 %
|
||
|
||
||T1||/||T2|| : 10.9199
|
||
|
||
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 | 14 | | 0.976986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.032039 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020766 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.028907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.199167
|
||
|
||
|
||
Printed all double excitations greater than 0.018239
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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= 1.503258
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0347222370 28.1562243409
|
||
2 1.4895726648 40.5333340894
|
||
3 1.5024128130 40.8827322954
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.886547537690547
|
||
@@ 4 2 -197.431697109906708
|
||
@@ 4 3 -197.418856961706695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3204 %
|
||
|
||
Double Excitation Contribution : 99.6796 %
|
||
|
||
||T1||/||T2|| : 0.0567
|
||
|
||
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 | 10 | | -0.038911 |
|
||
| 7 6 | 1 1 | 8 | | -0.038911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.950494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.011321
|
||
|
||
Printed all double excitations greater than 0.199679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.5333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8939 %
|
||
|
||
Double Excitation Contribution : 2.1061 %
|
||
|
||
||T1||/||T2|| : 6.8177
|
||
|
||
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 | 10 | | 0.673086 |
|
||
| 7 6 | 1 1 | 8 | | -0.673086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.031700 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.031700 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.031958 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.031958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.197883
|
||
|
||
Printed all double excitations greater than 0.029025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.8827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9747 %
|
||
|
||
Double Excitation Contribution : 3.0253 %
|
||
|
||
||T1||/||T2|| : 5.6617
|
||
|
||
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 | 10 | | 0.676615 |
|
||
| 7 6 | 1 1 | 8 | | 0.676615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.056448 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.037256 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.036837 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.036837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.196952
|
||
|
||
Printed all double excitations greater than 0.034787
|
||
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= 1.502413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.034747 28.156900
|
||
2 1.489572 40.533327
|
||
3 1.502413 40.882728
|
||
|
||
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 -197.418857107482296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3205 %
|
||
|
||
Double Excitation Contribution : 99.6795 %
|
||
|
||
||T1||/||T2|| : 0.0567
|
||
|
||
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 | 10 | | -0.038913 |
|
||
| 7 6 | 1 1 | 8 | | -0.038913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.950494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.011322
|
||
|
||
Printed all double excitations greater than 0.199679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.5333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8939 %
|
||
|
||
Double Excitation Contribution : 2.1061 %
|
||
|
||
||T1||/||T2|| : 6.8177
|
||
|
||
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 | 10 | | 0.673086 |
|
||
| 7 6 | 1 1 | 8 | | -0.673086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.031700 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.031700 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.031958 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.031958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.197883
|
||
|
||
Printed all double excitations greater than 0.029025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.8827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9747 %
|
||
|
||
Double Excitation Contribution : 3.0253 %
|
||
|
||
||T1||/||T2|| : 5.6617
|
||
|
||
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 | 10 | | 0.676615 |
|
||
| 7 6 | 1 1 | 8 | | 0.676615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.056450 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.037257 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.036837 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.036837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.196951
|
||
|
||
Printed all double excitations greater than 0.034787
|
||
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= 1.489572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.035122 28.167112
|
||
2 1.489573 40.533334
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.431697097869346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3210 %
|
||
|
||
Double Excitation Contribution : 99.6790 %
|
||
|
||
||T1||/||T2|| : 0.0567
|
||
|
||
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 | 10 | | -0.038947 |
|
||
| 7 6 | 1 1 | 8 | | -0.038947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.950434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.011331
|
||
|
||
Printed all double excitations greater than 0.199679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.5333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8944 %
|
||
|
||
Double Excitation Contribution : 2.1056 %
|
||
|
||
||T1||/||T2|| : 6.8186
|
||
|
||
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 | 10 | | 0.673091 |
|
||
| 7 6 | 1 1 | 8 | | -0.673091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.031691 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.031691 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.031947 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.031947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.197883
|
||
|
||
Printed all double excitations greater than 0.029021
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.035122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.047093 28.492860
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.047093
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.046807 28.485080
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.046807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.046814 28.485267
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.874455445264601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3406 %
|
||
|
||
Double Excitation Contribution : 99.6594 %
|
||
|
||
||T1||/||T2|| : 0.0585
|
||
|
||
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 | 10 | | -0.040175 |
|
||
| 7 6 | 1 1 | 8 | | -0.040175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.948702 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.200483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.011672
|
||
|
||
Printed all double excitations greater than 0.199659
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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= 1.490866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9952369199 27.0817742073
|
||
2 1.4416896966 39.2303722450
|
||
3 1.4898827162 40.5417710185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.926032854768238
|
||
@@ 4 2 -197.479580078092795
|
||
@@ 4 3 -197.431387058459848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1493 % / 98.7146 %
|
||
|
||
||T1||/||T2|| : 0.1072
|
||
|
||
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 | 10 | | 0.073189 |
|
||
| 7 6 | 1 1 | 8 | | -0.073189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.955300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.021317
|
||
|
||
|
||
Printed all double excitations greater than 0.198861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1374 % / 0.4208 %
|
||
|
||
||T1||/||T2|| : 13.3466
|
||
|
||
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 | 5 | | 0.256105 |
|
||
| 3 2 | 1 1 | 3 | | 0.256105 |
|
||
| 6 7 | 1 1 | 10 | | 0.656890 |
|
||
| 7 6 | 1 1 | 8 | | 0.656890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005458 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004012 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.006025 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.009846 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.004597 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.004422 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004961 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004425 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004205 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003179 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005458 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004425 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004205 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004961 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.008075 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003930 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005707 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004012 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.006025 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.009846 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.004597 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.004422 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003179 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005707 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.008075 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003930 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003065 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003677 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003065 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003677 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003574 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004106 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003574 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003013 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004475 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004475 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003013 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010722 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009746 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004001 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006804 |
|
||
| 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003374 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003152 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007018 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006196 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006192 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.004034 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.006534 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003765 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003364 |
|
||
| 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003374 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004052 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003800 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003152 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.004034 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.006534 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003765 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003364 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004052 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003800 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006804 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007018 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006196 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009746 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010722 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004001 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006192 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005536 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003183 |
|
||
| 1 6 7 1 | 3 1 1 1 | 17 1 | (-) 642 | -0.003121 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003899 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005536 |
|
||
| 3 5 5 2 | 1 2 1 1 | 12 6 | (-) 732 | -0.003171 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003183 |
|
||
| 8 2 2 5 | 1 1 1 1 | 5 12 | (-) 839 | 0.003171 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003899 |
|
||
| 7 1 1 6 | 1 5 1 1 | 1 18 | (-) 949 | 0.003121 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003393 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003061 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003393 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.013184 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.013753 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005100 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003694 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007621 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007637 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.007915 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010204 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003462 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011960 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.003869 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011960 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006255 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003694 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007621 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.003869 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006255 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007637 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.013184 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.013753 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.007915 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010204 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005100 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003462 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003073 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005026 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003447 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.011600 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003073 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004252 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.011600 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004252 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005026 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.002989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.5418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1948 % / 0.7343 %
|
||
|
||
||T1||/||T2|| : 10.3261
|
||
|
||
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 | 10 | | -0.675107 |
|
||
| 7 6 | 1 1 | 8 | | 0.675107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.027367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019278
|
||
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= 1.489883
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.995268 27.082631
|
||
2 1.441689 39.230364
|
||
3 1.489882 40.541758
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.431387522614671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1362 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1493 % / 98.7144 %
|
||
|
||
||T1||/||T2|| : 0.1072
|
||
|
||
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 | 10 | | 0.073195 |
|
||
| 7 6 | 1 1 | 8 | | -0.073195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.955299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.021319
|
||
|
||
|
||
Printed all double excitations greater than 0.198861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1374 % / 0.4208 %
|
||
|
||
||T1||/||T2|| : 13.3466
|
||
|
||
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 | 5 | | 0.256105 |
|
||
| 3 2 | 1 1 | 3 | | 0.256105 |
|
||
| 6 7 | 1 1 | 10 | | 0.656890 |
|
||
| 7 6 | 1 1 | 8 | | 0.656890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005458 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004012 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.006025 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.009846 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.004597 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.004422 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004961 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004425 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004205 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003179 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005458 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004425 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004205 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004961 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.008075 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003930 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005707 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004012 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.006025 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.009846 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.004597 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.004422 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003179 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005707 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.008075 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003930 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003065 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003677 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003065 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003677 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003574 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004106 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003574 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003013 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004475 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004475 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003013 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010722 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009746 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004001 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006804 |
|
||
| 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003374 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003152 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007018 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006196 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006192 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.004034 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.006534 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003765 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003364 |
|
||
| 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003374 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004052 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003800 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003152 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.004034 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.006534 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003765 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003364 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004052 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003800 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006804 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007018 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006196 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009746 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010722 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004001 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006192 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005536 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003183 |
|
||
| 1 6 7 1 | 3 1 1 1 | 17 1 | (-) 642 | -0.003121 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003899 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005536 |
|
||
| 3 5 5 2 | 1 2 1 1 | 12 6 | (-) 732 | -0.003171 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003183 |
|
||
| 8 2 2 5 | 1 1 1 1 | 5 12 | (-) 839 | 0.003171 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003899 |
|
||
| 7 1 1 6 | 1 5 1 1 | 1 18 | (-) 949 | 0.003121 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003393 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003061 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003393 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.013184 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.013753 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005100 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003694 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007621 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007637 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.007915 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010204 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003462 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011960 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.003869 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011960 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006255 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003694 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007621 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.003869 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006255 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007637 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.013184 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.013753 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.007915 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010204 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005100 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003462 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003073 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005026 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003447 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.011600 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003073 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004252 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.011600 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004252 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005026 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.002989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.5418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1948 % / 0.7343 %
|
||
|
||
||T1||/||T2|| : 10.3261
|
||
|
||
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 | 10 | | -0.675107 |
|
||
| 7 6 | 1 1 | 8 | | 0.675107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.027369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019278
|
||
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= 1.441689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.996794 27.124143
|
||
2 1.441695 39.230519
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.479574692455827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1494 % / 98.7058 %
|
||
|
||
||T1||/||T2|| : 0.1076
|
||
|
||
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 | 10 | | 0.073487 |
|
||
| 7 6 | 1 1 | 8 | | -0.073487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.955070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.021399
|
||
|
||
|
||
Printed all double excitations greater than 0.198852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1372 % / 0.4205 %
|
||
|
||
||T1||/||T2|| : 13.3534
|
||
|
||
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 | 5 | | 0.256065 |
|
||
| 3 2 | 1 1 | 3 | | 0.256065 |
|
||
| 6 7 | 1 1 | 10 | | 0.656908 |
|
||
| 7 6 | 1 1 | 8 | | 0.656908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005457 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004009 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.006024 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.009833 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.004589 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.004418 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004960 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004423 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004205 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003179 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005457 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004423 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004205 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004960 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.008072 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003929 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005707 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004009 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.006024 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.009833 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.004589 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.004418 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003179 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005707 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.008072 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003929 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003063 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003676 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003063 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003676 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003574 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004106 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003574 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003010 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004469 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004469 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003010 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010719 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009741 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.003999 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006801 |
|
||
| 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003373 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003151 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007012 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006192 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006194 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.004035 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.006533 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003763 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003364 |
|
||
| 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003373 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004049 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003799 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003151 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.004035 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.006533 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003763 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003364 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004049 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003799 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006801 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007012 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006192 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009741 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010719 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.003999 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006194 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005534 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003182 |
|
||
| 1 6 7 1 | 3 1 1 1 | 17 1 | (-) 642 | -0.003121 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003898 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005534 |
|
||
| 3 5 5 2 | 1 2 1 1 | 12 6 | (-) 732 | -0.003171 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003182 |
|
||
| 8 2 2 5 | 1 1 1 1 | 5 12 | (-) 839 | 0.003171 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003898 |
|
||
| 7 1 1 6 | 1 5 1 1 | 1 18 | (-) 949 | 0.003121 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003392 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003060 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003392 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.013171 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.013742 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005098 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003693 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007618 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007631 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.007912 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010200 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003460 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011954 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.003867 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011954 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006253 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003693 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007618 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.003867 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006253 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007631 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.013171 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.013742 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.007912 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010200 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005098 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003460 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003069 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005020 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003443 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.011586 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003069 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004248 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.011586 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004248 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005020 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.199442
|
||
|
||
|
||
Printed all double excitations greater than 0.002987
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.996794
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.009365 27.466225
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.009365
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.009045 27.457505
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.009045
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.009053 27.457726
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.912216888821632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1493 % / 98.6314 %
|
||
|
||
||T1||/||T2|| : 0.1111
|
||
|
||
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 | 10 | | 0.075965 |
|
||
| 7 6 | 1 1 | 8 | | -0.075965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.953260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.022084
|
||
|
||
|
||
Printed all double excitations greater than 0.198777
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
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= 1.452426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9755411394 26.5458247574
|
||
2 1.3411006299 36.4932045047
|
||
3 1.4493090289 39.4377048247
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.945728635246780
|
||
@@ 5 2 -197.580169144754592
|
||
@@ 5 3 -197.471960745754387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5711 %
|
||
|
||
Double Excitation Contribution : 3.4289 %
|
||
|
||
||T1||/||T2|| : 5.3070
|
||
|
||
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 | 7 | | 0.951717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.102631 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.064057 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.040977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.196541
|
||
|
||
Printed all double excitations greater than 0.037035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8190 %
|
||
|
||
Double Excitation Contribution : 3.1810 %
|
||
|
||
||T1||/||T2|| : 5.5169
|
||
|
||
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 | 22 | | -0.691433 |
|
||
| 3 7 | 1 1 | 24 | | 0.691433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.038389 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.038389 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047994 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047994 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.050186 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.050186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196793
|
||
|
||
Printed all double excitations greater than 0.035671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.4377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8229 %
|
||
|
||
Double Excitation Contribution : 8.1771 %
|
||
|
||
||T1||/||T2|| : 3.3510
|
||
|
||
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 | 22 | | 0.600627 |
|
||
| 3 7 | 1 1 | 24 | | 0.600627 |
|
||
| 5 1 | 1 1 | 1 | | -0.203667 |
|
||
| 5 1 | 2 2 | 8 | | -0.333229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.142019 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.142019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.191649
|
||
|
||
Printed all double excitations greater than 0.057191
|
||
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= 1.449309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.975544 26.545899
|
||
2 1.341100 36.493184
|
||
3 1.449312 39.437794
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.471957451987635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5711 %
|
||
|
||
Double Excitation Contribution : 3.4289 %
|
||
|
||
||T1||/||T2|| : 5.3070
|
||
|
||
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 | 7 | | 0.951716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.102631 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.064057 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.040977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.196541
|
||
|
||
Printed all double excitations greater than 0.037035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8190 %
|
||
|
||
Double Excitation Contribution : 3.1810 %
|
||
|
||
||T1||/||T2|| : 5.5169
|
||
|
||
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 | 22 | | -0.691433 |
|
||
| 3 7 | 1 1 | 24 | | 0.691433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.038389 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.038389 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047994 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047994 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.050186 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.050186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196793
|
||
|
||
Printed all double excitations greater than 0.035671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.4378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8229 %
|
||
|
||
Double Excitation Contribution : 8.1771 %
|
||
|
||
||T1||/||T2|| : 3.3510
|
||
|
||
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 | 22 | | 0.600627 |
|
||
| 3 7 | 1 1 | 24 | | 0.600627 |
|
||
| 5 1 | 1 1 | 1 | | -0.203667 |
|
||
| 5 1 | 2 2 | 8 | | -0.333230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.142019 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.142019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.191649
|
||
|
||
Printed all double excitations greater than 0.057191
|
||
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= 1.341100
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.975650 26.548781
|
||
2 1.341117 36.493659
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.580152442525531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5789 %
|
||
|
||
Double Excitation Contribution : 3.4211 %
|
||
|
||
||T1||/||T2|| : 5.3132
|
||
|
||
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 | 7 | | 0.951728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.102430 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.063967 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.040957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.196549
|
||
|
||
Printed all double excitations greater than 0.036992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8490 %
|
||
|
||
Double Excitation Contribution : 3.1510 %
|
||
|
||
||T1||/||T2|| : 5.5440
|
||
|
||
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 | 22 | | -0.691554 |
|
||
| 3 7 | 1 1 | 24 | | 0.691554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.038305 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.038305 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047927 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047927 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.049169 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.049169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196824
|
||
|
||
Printed all double excitations greater than 0.035502
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.975650
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.975979 26.557738
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.975979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.975979 26.557732
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -197.945291061952474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6030 %
|
||
|
||
Double Excitation Contribution : 3.3970 %
|
||
|
||
||T1||/||T2|| : 5.3327
|
||
|
||
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 | 7 | | 0.951757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.101802 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.063703 |
|
||
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.040883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.196574
|
||
|
||
Printed all double excitations greater than 0.036862
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.291851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7980585481 21.7162777755
|
||
2 1.2270843843 33.3906646394
|
||
3 1.2708929922 34.5827575004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.123211226526792
|
||
@@ 5 2 -197.694185390359962
|
||
@@ 5 3 -197.650376782471369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1364 % / 0.4917 %
|
||
|
||
||T1||/||T2|| : 12.5777
|
||
|
||
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 | 7 | | 0.974052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199371
|
||
|
||
|
||
Printed all double excitations greater than 0.015851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1932 % / 2.1150 %
|
||
|
||
||T1||/||T2|| : 6.5057
|
||
|
||
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 | 22 | | 0.671032 |
|
||
| 3 7 | 1 1 | 24 | | 0.671032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.089361 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.089361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.197678
|
||
|
||
|
||
Printed all double excitations greater than 0.030385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.5130 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2301 % / 34.2569 %
|
||
|
||
||T1||/||T2|| : 1.3783
|
||
|
||
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 | 22 | | -0.568419 |
|
||
| 3 7 | 1 1 | 24 | | 0.568419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.398931 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.398931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.161880
|
||
|
||
|
||
Printed all double excitations greater than 0.117451
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.270893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.798065 21.716447
|
||
2 1.227078 33.390500
|
||
3 1.271125 34.589072
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.271125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.798065 21.716445
|
||
2 1.227078 33.390502
|
||
3 1.271124 34.589042
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.650145842374769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1364 % / 0.4917 %
|
||
|
||
||T1||/||T2|| : 12.5777
|
||
|
||
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 | 7 | | 0.974052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199371
|
||
|
||
|
||
Printed all double excitations greater than 0.015851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1932 % / 2.1150 %
|
||
|
||
||T1||/||T2|| : 6.5057
|
||
|
||
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 | 22 | | 0.671032 |
|
||
| 3 7 | 1 1 | 24 | | 0.671032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.089361 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.089361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.197678
|
||
|
||
|
||
Printed all double excitations greater than 0.030385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.9599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2302 % / 33.8099 %
|
||
|
||
||T1||/||T2|| : 1.3920
|
||
|
||
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 | 22 | | -0.570323 |
|
||
| 3 7 | 1 1 | 24 | | 0.570323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.396268 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.396268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.162431
|
||
|
||
|
||
Printed all double excitations greater than 0.116688
|
||
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= 1.227078
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.798096 21.717303
|
||
2 1.227147 33.392382
|
||
|
||
Converged root to diff. -0.000069 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.694122276844524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1363 % / 0.4913 %
|
||
|
||
||T1||/||T2|| : 12.5823
|
||
|
||
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 | 7 | | 0.974058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199371
|
||
|
||
|
||
Printed all double excitations greater than 0.015845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1928 % / 2.0600 %
|
||
|
||
||T1||/||T2|| : 6.5871
|
||
|
||
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 | 22 | | 0.671201 |
|
||
| 3 7 | 1 1 | 24 | | 0.671201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.087927 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.087927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
|
||
Printed all single excitations greater than 0.197734
|
||
|
||
|
||
Printed all double excitations greater than 0.030018
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.798096
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.798325 21.723519
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.798325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.798325 21.723518
|
||
|
||
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 -198.122945159681706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1359 % / 0.4890 %
|
||
|
||
||T1||/||T2|| : 12.6111
|
||
|
||
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 | 7 | | 0.974120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.199374
|
||
|
||
|
||
Printed all double excitations greater than 0.015809
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.489746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8660721319 23.5670215336
|
||
2 1.4038777529 38.2014569190
|
||
3 1.4678263911 39.9415878828
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.055197642803705
|
||
@@ 6 2 -197.517392021728540
|
||
@@ 6 3 -197.453443383525865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3760 %
|
||
|
||
Double Excitation Contribution : 6.6240 %
|
||
|
||
||T1||/||T2|| : 3.7546
|
||
|
||
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 | 5 | | 0.950566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080813 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.165408 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.066278 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.075347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.193263
|
||
|
||
Printed all double excitations greater than 0.051474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8771 %
|
||
|
||
Double Excitation Contribution : 5.1229 %
|
||
|
||
||T1||/||T2|| : 4.3035
|
||
|
||
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 | 14 | | 0.939746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.081481 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.093537 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.051484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.194810
|
||
|
||
Printed all double excitations greater than 0.045268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.3439 %
|
||
|
||
Double Excitation Contribution : 90.6561 %
|
||
|
||
||T1||/||T2|| : 0.3210
|
||
|
||
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 | 15 | | 0.258917 |
|
||
| 5 2 | 1 1 | 5 | | 0.153341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.906854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.061136
|
||
|
||
Printed all double excitations greater than 0.190427
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.467826
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.866080 23.567240
|
||
2 1.403882 38.201576
|
||
3 1.468297 39.954396
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.468297
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.866080 23.567238
|
||
2 1.403882 38.201578
|
||
3 1.468287 39.954118
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.452982914782666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3825 %
|
||
|
||
Double Excitation Contribution : 6.6175 %
|
||
|
||
||T1||/||T2|| : 3.7565
|
||
|
||
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 | 5 | | 0.950604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080795 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.165266 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.066253 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.075326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.193269
|
||
|
||
Printed all double excitations greater than 0.051449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8835 %
|
||
|
||
Double Excitation Contribution : 5.1165 %
|
||
|
||
||T1||/||T2|| : 4.3064
|
||
|
||
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 | 14 | | 0.939761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.081480 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.093456 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.051458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.194816
|
||
|
||
Printed all double excitations greater than 0.045239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5646 %
|
||
|
||
Double Excitation Contribution : 90.4354 %
|
||
|
||
||T1||/||T2|| : 0.3252
|
||
|
||
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 | 15 | | 0.263113 |
|
||
| 5 2 | 1 1 | 5 | | 0.153307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.905740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.061853
|
||
|
||
Printed all double excitations greater than 0.190195
|
||
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= 1.403882
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.866102 23.567824
|
||
2 1.403890 38.201798
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.517379495232177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4020 %
|
||
|
||
Double Excitation Contribution : 6.5980 %
|
||
|
||
||T1||/||T2|| : 3.7625
|
||
|
||
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 | 5 | | 0.950715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080744 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.164853 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.066166 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.075240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.193289
|
||
|
||
Printed all double excitations greater than 0.051373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9064 %
|
||
|
||
Double Excitation Contribution : 5.0936 %
|
||
|
||
||T1||/||T2|| : 4.3165
|
||
|
||
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 | 14 | | 0.939886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.081404 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.093049 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.051228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.194840
|
||
|
||
Printed all double excitations greater than 0.045138
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.866102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.866282 23.572742
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.866282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.866282 23.572741
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.054987466249173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5436 %
|
||
|
||
Double Excitation Contribution : 6.4564 %
|
||
|
||
||T1||/||T2|| : 3.8064
|
||
|
||
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 | 5 | | 0.951525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080372 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.161822 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.065543 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.074635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.193436
|
||
|
||
Printed all double excitations greater than 0.050819
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.444753
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8134843324 22.1360347179
|
||
2 1.3831983774 37.6387424864
|
||
3 1.3978279773 38.0368341488
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.107785442257864
|
||
@@ 6 2 -197.538071397252480
|
||
@@ 6 3 -197.523441797400039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1818 % / 1.1798 %
|
||
|
||
||T1||/||T2|| : 8.5113
|
||
|
||
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 | 5 | | 0.973683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.064927 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.031793 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024401 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.035847 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.026856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198634
|
||
|
||
|
||
Printed all double excitations greater than 0.023338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2141 % / 1.2588 %
|
||
|
||
||T1||/||T2|| : 8.1788
|
||
|
||
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 | 14 | | 0.940318 |
|
||
| 5 2 | 2 1 | 6 | | 0.286713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.058803 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.036439 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198522
|
||
|
||
|
||
Printed all double excitations greater than 0.024273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.8820 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2913 % / 72.8267 %
|
||
|
||
||T1||/||T2|| : 0.5909
|
||
|
||
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 | 14 | | -0.166156 |
|
||
| 1 6 | 2 1 | 15 | | 0.430886 |
|
||
| 5 2 | 1 1 | 5 | | 0.176141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.816627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.101749
|
||
|
||
|
||
Printed all double excitations greater than 0.172184
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.397828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813491 22.136211
|
||
2 1.383214 37.639160
|
||
3 1.398895 38.065857
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.398895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813491 22.136230
|
||
2 1.383214 37.639178
|
||
3 1.398874 38.065309
|
||
|
||
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.522395356648929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1817 % / 1.1773 %
|
||
|
||
||T1||/||T2|| : 8.5197
|
||
|
||
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 | 5 | | 0.973705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.064783 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.031764 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024393 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.035829 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.026840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198636
|
||
|
||
|
||
Printed all double excitations greater than 0.023315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2139 % / 1.2126 %
|
||
|
||
||T1||/||T2|| : 8.3127
|
||
|
||
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 | 14 | | 0.940898 |
|
||
| 5 2 | 2 1 | 6 | | 0.286640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.054532 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.037108 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198568
|
||
|
||
|
||
Printed all double excitations greater than 0.023887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.3134 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2846 % / 72.4020 %
|
||
|
||
||T1||/||T2|| : 0.5976
|
||
|
||
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 | 14 | | -0.155852 |
|
||
| 1 6 | 2 1 | 15 | | 0.439289 |
|
||
| 5 2 | 1 1 | 5 | | 0.175993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.814235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.102593
|
||
|
||
|
||
Printed all double excitations greater than 0.171682
|
||
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= 1.383214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813478 22.135870
|
||
2 1.383204 37.638884
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.538066179869787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1817 % / 1.1773 %
|
||
|
||
||T1||/||T2|| : 8.5197
|
||
|
||
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 | 5 | | 0.973706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.064782 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.031764 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024393 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.035829 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.026840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198636
|
||
|
||
|
||
Printed all double excitations greater than 0.023315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2139 % / 1.2126 %
|
||
|
||
||T1||/||T2|| : 8.3127
|
||
|
||
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 | 14 | | 0.940898 |
|
||
| 5 2 | 2 1 | 6 | | 0.286643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.054533 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.037108 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198568
|
||
|
||
|
||
Printed all double excitations greater than 0.023887
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.813478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813580 22.138629
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.813580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813580 22.138631
|
||
|
||
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 -198.107690024188798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1806 % / 1.1488 %
|
||
|
||
||T1||/||T2|| : 8.6152
|
||
|
||
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 | 5 | | 0.973966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.063247 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.031426 |
|
||
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024313 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.035486 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.026588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198666
|
||
|
||
|
||
Printed all double excitations greater than 0.023060
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.489746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8660721319 23.5670215336
|
||
2 1.4038777529 38.2014569190
|
||
3 1.4678263911 39.9415878828
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.055197642803705
|
||
@@ 7 2 -197.517392021728540
|
||
@@ 7 3 -197.453443383525865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3760 %
|
||
|
||
Double Excitation Contribution : 6.6240 %
|
||
|
||
||T1||/||T2|| : 3.7546
|
||
|
||
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 | 6 | | 0.950566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080813 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.165408 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.066278 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.075347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.193263
|
||
|
||
Printed all double excitations greater than 0.051474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8771 %
|
||
|
||
Double Excitation Contribution : 5.1229 %
|
||
|
||
||T1||/||T2|| : 4.3035
|
||
|
||
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 | 15 | | 0.939746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.081481 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.093537 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.051484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.194810
|
||
|
||
Printed all double excitations greater than 0.045268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.3439 %
|
||
|
||
Double Excitation Contribution : 90.6561 %
|
||
|
||
||T1||/||T2|| : 0.3210
|
||
|
||
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 | 16 | | 0.258917 |
|
||
| 5 3 | 1 1 | 6 | | 0.153341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.906854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.061136
|
||
|
||
Printed all double excitations greater than 0.190427
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.467826
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.866080 23.567240
|
||
2 1.403882 38.201576
|
||
3 1.468297 39.954396
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.468297
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.866080 23.567238
|
||
2 1.403882 38.201578
|
||
3 1.468287 39.954118
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.452982914782666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3825 %
|
||
|
||
Double Excitation Contribution : 6.6175 %
|
||
|
||
||T1||/||T2|| : 3.7565
|
||
|
||
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 | 6 | | 0.950604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080795 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.165266 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.066253 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.075326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.193269
|
||
|
||
Printed all double excitations greater than 0.051449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8835 %
|
||
|
||
Double Excitation Contribution : 5.1165 %
|
||
|
||
||T1||/||T2|| : 4.3064
|
||
|
||
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 | 15 | | 0.939761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.081480 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.093456 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.051458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.194816
|
||
|
||
Printed all double excitations greater than 0.045239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5646 %
|
||
|
||
Double Excitation Contribution : 90.4354 %
|
||
|
||
||T1||/||T2|| : 0.3252
|
||
|
||
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 | 16 | | 0.263113 |
|
||
| 5 3 | 1 1 | 6 | | 0.153307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.905740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.061853
|
||
|
||
Printed all double excitations greater than 0.190195
|
||
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= 1.403882
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.866102 23.567824
|
||
2 1.403890 38.201798
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.517379495232177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4020 %
|
||
|
||
Double Excitation Contribution : 6.5980 %
|
||
|
||
||T1||/||T2|| : 3.7625
|
||
|
||
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 | 6 | | 0.950715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080744 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.164853 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.066166 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.075240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.193289
|
||
|
||
Printed all double excitations greater than 0.051373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9064 %
|
||
|
||
Double Excitation Contribution : 5.0936 %
|
||
|
||
||T1||/||T2|| : 4.3165
|
||
|
||
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 | 15 | | 0.939886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.081404 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.093049 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.051228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.194840
|
||
|
||
Printed all double excitations greater than 0.045138
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.866102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.866282 23.572742
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.866282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.866282 23.572741
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.054987466249173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5436 %
|
||
|
||
Double Excitation Contribution : 6.4564 %
|
||
|
||
||T1||/||T2|| : 3.8064
|
||
|
||
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 | 6 | | 0.951525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080372 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.161822 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.065543 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.074635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.193436
|
||
|
||
Printed all double excitations greater than 0.050819
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.444753
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8134843324 22.1360347179
|
||
2 1.3831983774 37.6387424864
|
||
3 1.3978279773 38.0368341488
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.107785442257864
|
||
@@ 7 2 -197.538071397252480
|
||
@@ 7 3 -197.523441797400039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1818 % / 1.1798 %
|
||
|
||
||T1||/||T2|| : 8.5113
|
||
|
||
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 | 6 | | 0.973683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.064927 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.031793 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024401 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.035847 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.026856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198634
|
||
|
||
|
||
Printed all double excitations greater than 0.023338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2141 % / 1.2588 %
|
||
|
||
||T1||/||T2|| : 8.1788
|
||
|
||
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 | 15 | | 0.940318 |
|
||
| 5 3 | 2 1 | 7 | | 0.286713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.058803 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.036439 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198522
|
||
|
||
|
||
Printed all double excitations greater than 0.024273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.8820 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2913 % / 72.8267 %
|
||
|
||
||T1||/||T2|| : 0.5909
|
||
|
||
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 | 15 | | -0.166156 |
|
||
| 1 7 | 2 1 | 16 | | 0.430886 |
|
||
| 5 3 | 1 1 | 6 | | 0.176141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.816627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.101749
|
||
|
||
|
||
Printed all double excitations greater than 0.172184
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.397828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813491 22.136211
|
||
2 1.383214 37.639160
|
||
3 1.398895 38.065857
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.398895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813491 22.136230
|
||
2 1.383214 37.639178
|
||
3 1.398874 38.065309
|
||
|
||
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.522395356648929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1817 % / 1.1773 %
|
||
|
||
||T1||/||T2|| : 8.5197
|
||
|
||
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 | 6 | | 0.973705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.064783 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.031764 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024393 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.035829 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.026840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198636
|
||
|
||
|
||
Printed all double excitations greater than 0.023315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2139 % / 1.2126 %
|
||
|
||
||T1||/||T2|| : 8.3127
|
||
|
||
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 | 15 | | 0.940898 |
|
||
| 5 3 | 2 1 | 7 | | 0.286640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.054532 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.037108 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198568
|
||
|
||
|
||
Printed all double excitations greater than 0.023887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.3134 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2846 % / 72.4020 %
|
||
|
||
||T1||/||T2|| : 0.5976
|
||
|
||
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 | 15 | | -0.155852 |
|
||
| 1 7 | 2 1 | 16 | | 0.439289 |
|
||
| 5 3 | 1 1 | 6 | | 0.175993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.814235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.102593
|
||
|
||
|
||
Printed all double excitations greater than 0.171682
|
||
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= 1.383214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813478 22.135870
|
||
2 1.383204 37.638884
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.538066179869787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1817 % / 1.1773 %
|
||
|
||
||T1||/||T2|| : 8.5197
|
||
|
||
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 | 6 | | 0.973706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.064782 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.031764 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024393 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.035829 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.026840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198636
|
||
|
||
|
||
Printed all double excitations greater than 0.023315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2139 % / 1.2126 %
|
||
|
||
||T1||/||T2|| : 8.3127
|
||
|
||
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 | 15 | | 0.940898 |
|
||
| 5 3 | 2 1 | 7 | | 0.286643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.054533 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.037108 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198568
|
||
|
||
|
||
Printed all double excitations greater than 0.023887
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.813478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813580 22.138629
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.813580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.813580 22.138631
|
||
|
||
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 -198.107690024188798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1806 % / 1.1488 %
|
||
|
||
||T1||/||T2|| : 8.6152
|
||
|
||
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 | 6 | | 0.973966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.063247 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.031426 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024313 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.035486 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.026588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198666
|
||
|
||
|
||
Printed all double excitations greater than 0.023060
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.384976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2694810078 34.5443354509
|
||
2 1.3404519469 36.4755529424
|
||
3 1.3411098466 36.4934553024
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.651788766849648
|
||
@@ 8 2 -197.580817827755851
|
||
@@ 8 3 -197.580159928108856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6738 %
|
||
|
||
Double Excitation Contribution : 93.3262 %
|
||
|
||
||T1||/||T2|| : 0.2674
|
||
|
||
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 | 10 | | 0.182446 |
|
||
| 3 6 | 1 1 | 8 | | -0.182446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.662273 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.662273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.051667
|
||
|
||
Printed all double excitations greater than 0.193211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6260 %
|
||
|
||
Double Excitation Contribution : 8.3740 %
|
||
|
||
||T1||/||T2|| : 3.3078
|
||
|
||
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 | 10 | | -0.670718 |
|
||
| 3 6 | 1 1 | 8 | | 0.670718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.173305 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.173305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.191443
|
||
|
||
Printed all double excitations greater than 0.057876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8374 %
|
||
|
||
Double Excitation Contribution : 3.1626 %
|
||
|
||
||T1||/||T2|| : 5.5335
|
||
|
||
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 | 10 | | 0.691508 |
|
||
| 3 6 | 1 1 | 8 | | 0.691508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.038338 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.038338 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.049553 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.049553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.196812
|
||
|
||
Printed all double excitations greater than 0.035568
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.341110
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.270188 34.563585
|
||
2 1.340501 36.476887
|
||
3 1.341117 36.493651
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.580152719958335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8148 %
|
||
|
||
Double Excitation Contribution : 93.1852 %
|
||
|
||
||T1||/||T2|| : 0.2704
|
||
|
||
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 | 10 | | 0.184371 |
|
||
| 3 6 | 1 1 | 8 | | -0.184371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.661748 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.661748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.052210
|
||
|
||
Printed all double excitations greater than 0.193065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5051 %
|
||
|
||
Double Excitation Contribution : 8.4949 %
|
||
|
||
||T1||/||T2|| : 3.2820
|
||
|
||
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 | 10 | | -0.670271 |
|
||
| 3 6 | 1 1 | 8 | | 0.670271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.175030 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.175030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.191317
|
||
|
||
Printed all double excitations greater than 0.058292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8487 %
|
||
|
||
Double Excitation Contribution : 3.1513 %
|
||
|
||
||T1||/||T2|| : 5.5437
|
||
|
||
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 | 10 | | 0.691554 |
|
||
| 3 6 | 1 1 | 8 | | 0.691554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.038299 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.038299 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.049177 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.049177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.196823
|
||
|
||
Printed all double excitations greater than 0.035504
|
||
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= 1.340501
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.270198 34.563849
|
||
2 1.340501 36.476900
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.580768314472778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8169 %
|
||
|
||
Double Excitation Contribution : 93.1831 %
|
||
|
||
||T1||/||T2|| : 0.2705
|
||
|
||
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 | 10 | | 0.184399 |
|
||
| 3 6 | 1 1 | 8 | | -0.184399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.661740 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.661740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.052218
|
||
|
||
Printed all double excitations greater than 0.193063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5033 %
|
||
|
||
Double Excitation Contribution : 8.4967 %
|
||
|
||
||T1||/||T2|| : 3.2817
|
||
|
||
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 | 10 | | -0.670264 |
|
||
| 3 6 | 1 1 | 8 | | 0.670264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.175054 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.175054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.191315
|
||
|
||
Printed all double excitations greater than 0.058298
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.270198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.271307 34.594023
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.271307
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.271290 34.593557
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.649979915963740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.0465 %
|
||
|
||
Double Excitation Contribution : 92.9535 %
|
||
|
||
||T1||/||T2|| : 0.2753
|
||
|
||
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 | 10 | | 0.187489 |
|
||
| 3 6 | 1 1 | 8 | | -0.187489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.660885 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.660885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.053091
|
||
|
||
Printed all double excitations greater than 0.192825
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.387494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2697870408 34.5526630324
|
||
2 1.3053349591 35.5199710944
|
||
3 1.3325703242 36.2610830780
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.651482733853726
|
||
@@ 8 2 -197.615934815578953
|
||
@@ 8 3 -197.588699450488377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.3907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2299 % / 36.3795 %
|
||
|
||
||T1||/||T2|| : 1.3159
|
||
|
||
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 | 10 | | 0.559278 |
|
||
| 3 6 | 1 1 | 8 | | 0.559278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.411340 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.411340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.159236
|
||
|
||
|
||
Printed all double excitations greater than 0.121011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1863 % / 10.0527 %
|
||
|
||
||T1||/||T2|| : 2.9608
|
||
|
||
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 | 10 | | 0.656954 |
|
||
| 3 6 | 1 1 | 8 | | 0.656954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.213695 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.213695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.189485
|
||
|
||
|
||
Printed all double excitations greater than 0.063997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2812 % / 0.9921 %
|
||
|
||
||T1||/||T2|| : 8.8054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.696831 |
|
||
| 3 6 | 1 1 | 8 | | 0.696831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.037649 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.037649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022568
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.332570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.270432 34.570200
|
||
2 1.305629 35.527985
|
||
3 1.332599 36.261856
|
||
|
||
Converged root to diff. -0.000028 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.588671054352318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.6121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2300 % / 35.1579 %
|
||
|
||
||T1||/||T2|| : 1.3512
|
||
|
||
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 | 10 | | 0.564555 |
|
||
| 3 6 | 1 1 | 8 | | 0.564555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.404244 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.404244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.160763
|
||
|
||
|
||
Printed all double excitations greater than 0.118976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1853 % / 10.5158 %
|
||
|
||
||T1||/||T2|| : 2.8888
|
||
|
||
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 | 10 | | 0.655176 |
|
||
| 3 6 | 1 1 | 8 | | 0.655176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.218802 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.218802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.188996
|
||
|
||
|
||
Printed all double excitations greater than 0.065425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2805 % / 0.9819 %
|
||
|
||
||T1||/||T2|| : 8.8437
|
||
|
||
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 | 10 | | -0.696878 |
|
||
| 3 6 | 1 1 | 8 | | 0.696878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.037096 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.037096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198734
|
||
|
||
|
||
Printed all double excitations greater than 0.022472
|
||
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= 1.305629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.270739 34.578562
|
||
2 1.305776 35.531974
|
||
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= 1.305776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.270737 34.578518
|
||
2 1.305775 35.531954
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.615494457648822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.1996 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2300 % / 34.5703 %
|
||
|
||
||T1||/||T2|| : 1.3688
|
||
|
||
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 | 10 | | 0.567076 |
|
||
| 3 6 | 1 1 | 8 | | 0.567076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.400786 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.400786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.161493
|
||
|
||
|
||
Printed all double excitations greater than 0.117984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1847 % / 10.7458 %
|
||
|
||
||T1||/||T2|| : 2.8546
|
||
|
||
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 | 10 | | 0.654291 |
|
||
| 3 6 | 1 1 | 8 | | 0.654291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.221294 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.221294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.188753
|
||
|
||
|
||
Printed all double excitations greater than 0.066123
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.270737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.271128 34.589157
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.271128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.271126 34.589105
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.650143502655823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.9633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2302 % / 33.8065 %
|
||
|
||
||T1||/||T2|| : 1.3921
|
||
|
||
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 | 10 | | 0.570338 |
|
||
| 3 6 | 1 1 | 8 | | 0.570338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.396246 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.396246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.162436
|
||
|
||
|
||
Printed all double excitations greater than 0.116682
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.5483618762
|
||
Total MP2 energy: -198.9080707577
|
||
Total CC2 energy: -198.9094773038
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.3188029 | 35.88645 | 289443.779 | 96.18 |
|
||
| ^1Ag | 2 | 1.5026948 | 40.89041 | 329803.387 | 98.22 |
|
||
| ^1Ag | 3 | 1.6074289 | 43.74036 | 352789.858 | 96.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.2235227 | 33.29375 | 268532.181 | 99.21 |
|
||
| ^3Ag | 2 | 1.3852767 | 37.69530 | 304033.082 | 99.61 |
|
||
| ^3Ag | 3 | 1.4451377 | 39.32420 | 317171.055 | 99.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5213629 | 14.18701 | 114425.928 | 97.94 |
|
||
| ^1B3u | 2 | 1.2772778 | 34.75650 | 280330.077 | 96.77 |
|
||
| ^1B3u | 3 | 1.7249967 | 46.93955 | 378593.005 | 98.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4526145 | 12.31627 | 99337.393 | 99.33 |
|
||
| ^3B3u | 2 | 1.2492959 | 33.99507 | 274188.755 | 98.96 |
|
||
| ^3B3u | 3 | 1.6971491 | 46.18178 | 372481.177 | 99.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5213629 | 14.18701 | 114425.928 | 97.94 |
|
||
| ^1B2u | 2 | 1.2772778 | 34.75650 | 280330.077 | 96.77 |
|
||
| ^1B2u | 3 | 1.7249967 | 46.93955 | 378593.005 | 98.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4526145 | 12.31627 | 99337.393 | 99.33 |
|
||
| ^3B2u | 2 | 1.2492959 | 33.99507 | 274188.755 | 98.96 |
|
||
| ^3B2u | 3 | 1.6971491 | 46.18178 | 372481.177 | 99.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.4913590 | 40.58194 | 327315.471 | 98.29 |
|
||
| ^1B1g | 2 | 1.5026952 | 40.89042 | 329803.477 | 97.98 |
|
||
| ^1B1g | 3 | 1.7148314 | 46.66294 | 376361.987 | 96.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.4451379 | 39.32420 | 317171.110 | 99.52 |
|
||
| ^3B1g | 2 | 1.4920525 | 40.60081 | 327467.661 | 99.32 |
|
||
| ^3B1g | 3 | 1.6935337 | 46.08340 | 371687.690 | 98.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.9807151 | 26.68661 | 215242.072 | 97.67 |
|
||
| ^1B1u | 2 | 1.3425459 | 36.53253 | 294654.772 | 97.97 |
|
||
| ^1B1u | 3 | 1.4517261 | 39.50348 | 318617.045 | 97.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.8039921 | 21.87774 | 176455.879 | 99.50 |
|
||
| ^3B1u | 2 | 1.2334425 | 33.56368 | 270709.340 | 99.49 |
|
||
| ^3B1u | 3 | 1.2955498 | 35.25370 | 284340.303 | 99.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.8778472 | 23.88744 | 192665.193 | 96.96 |
|
||
| ^1B2g | 2 | 1.4142272 | 38.48308 | 310386.981 | 97.73 |
|
||
| ^1B2g | 3 | 1.4950379 | 40.68205 | 328122.878 | 97.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.8191635 | 22.29057 | 179785.604 | 99.15 |
|
||
| ^3B2g | 2 | 1.3925566 | 37.89339 | 305630.834 | 99.32 |
|
||
| ^3B2g | 3 | 1.4512482 | 39.49047 | 318512.160 | 99.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.8778472 | 23.88744 | 192665.193 | 96.96 |
|
||
| ^1B3g | 2 | 1.4142272 | 38.48308 | 310386.981 | 97.73 |
|
||
| ^1B3g | 3 | 1.4950379 | 40.68205 | 328122.878 | 97.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.8191635 | 22.29057 | 179785.604 | 99.15 |
|
||
| ^3B3g | 2 | 1.3925566 | 37.89339 | 305630.834 | 99.32 |
|
||
| ^3B3g | 3 | 1.4512482 | 39.49047 | 318512.160 | 99.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.3360126 | 36.35475 | 293220.870 | 98.08 |
|
||
| ^1Au | 2 | 1.3425455 | 36.53252 | 294654.685 | 97.97 |
|
||
| ^1Au | 3 | 1.8710478 | 50.91380 | 410647.526 | 96.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.2955498 | 35.25370 | 284340.321 | 99.34 |
|
||
| ^3Au | 2 | 1.3367168 | 36.37391 | 293375.417 | 99.23 |
|
||
| ^3Au | 3 | 1.8481106 | 50.28965 | 405613.383 | 98.44 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.5906743986
|
||
2 ^1Ag -197.4067824901
|
||
3 ^1Ag -197.3020484219
|
||
1 ^3Ag -197.6859546476
|
||
2 ^3Ag -197.5242006432
|
||
3 ^3Ag -197.4643396322
|
||
1 ^1B3u -198.3881144115
|
||
2 ^1B3u -197.6321994784
|
||
3 ^1B3u -197.1844806339
|
||
1 ^3B3u -198.4568628340
|
||
2 ^3B3u -197.6601814011
|
||
3 ^3B3u -197.2123281683
|
||
1 ^1B2u -198.3881144115
|
||
2 ^1B2u -197.6321994784
|
||
3 ^1B2u -197.1844806339
|
||
1 ^3B2u -198.4568628340
|
||
2 ^3B2u -197.6601814011
|
||
3 ^3B2u -197.2123281683
|
||
1 ^1B1g -197.4181182693
|
||
2 ^1B1g -197.4067820826
|
||
3 ^1B1g -197.1946459006
|
||
1 ^3B1g -197.4643393794
|
||
2 ^3B1g -197.4174248397
|
||
3 ^3B1g -197.2159435623
|
||
1 ^1B1u -197.9287622528
|
||
2 ^1B1u -197.5669313667
|
||
3 ^1B1u -197.4577512140
|
||
1 ^3B1u -198.1054851552
|
||
2 ^3B1u -197.6760347825
|
||
3 ^3B1u -197.6139275458
|
||
1 ^1B2g -198.0316300843
|
||
2 ^1B2g -197.4952501487
|
||
3 ^1B2g -197.4144394523
|
||
1 ^3B2g -198.0903138088
|
||
2 ^3B2g -197.5169207496
|
||
3 ^3B2g -197.4582291069
|
||
1 ^1B3g -198.0316300843
|
||
2 ^1B3g -197.4952501487
|
||
3 ^1B3g -197.4144394523
|
||
1 ^3B3g -198.0903138088
|
||
2 ^3B3g -197.5169207496
|
||
3 ^3B3g -197.4582291069
|
||
1 ^1Au -197.5734647052
|
||
2 ^1Au -197.5669317632
|
||
3 ^1Au -197.0384294892
|
||
1 ^3Au -197.6139274618
|
||
2 ^3Au -197.5727605366
|
||
3 ^3Au -197.0613667324
|
||
|
||
|
||
Total SCF energy: -198.5483618762
|
||
Total RSTAR energy: -198.9094773038
|
||
Total CCSD energy: -198.9167671618
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.1744323 | 31.95793 | 257758.100 | 1.28 |
|
||
| ^1Ag | 2 | 1.1744431 | 31.95822 | 257760.472 | 24.54 |
|
||
| ^1Ag | 3 | 1.3224215 | 35.98492 | 290237.977 | 86.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.2145192 | 33.04875 | 266556.152 | 98.97 |
|
||
| ^3Ag | 2 | 1.3801397 | 37.55551 | 302905.639 | 99.55 |
|
||
| ^3Ag | 3 | 1.4422895 | 39.24669 | 316545.954 | 99.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5203204 | 14.15864 | 114197.125 | 97.41 |
|
||
| ^1B3u | 2 | 1.2720605 | 34.61453 | 279185.014 | 95.38 |
|
||
| ^1B3u | 3 | 1.7179107 | 46.74673 | 377037.810 | 96.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4501317 | 12.24871 | 98792.487 | 99.23 |
|
||
| ^3B3u | 2 | 1.2435324 | 33.83824 | 272923.817 | 98.69 |
|
||
| ^3B3u | 3 | 1.6887526 | 45.95330 | 370638.349 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5203204 | 14.15864 | 114197.125 | 97.41 |
|
||
| ^1B2u | 2 | 1.2720605 | 34.61453 | 279185.014 | 95.38 |
|
||
| ^1B2u | 3 | 1.7179107 | 46.74673 | 377037.810 | 96.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4501317 | 12.24871 | 98792.487 | 99.23 |
|
||
| ^3B2u | 2 | 1.2435324 | 33.83824 | 272923.817 | 98.69 |
|
||
| ^3B2u | 3 | 1.6887526 | 45.95330 | 370638.349 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1744319 | 31.95792 | 257758.014 | 0.68 |
|
||
| ^1B1g | 2 | 1.4897346 | 40.53774 | 326958.946 | 98.06 |
|
||
| ^1B1g | 3 | 1.5032581 | 40.90573 | 329927.012 | 97.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.1426133 | 31.09209 | 250774.625 | 2.50 |
|
||
| ^3B1g | 2 | 1.4422891 | 39.24668 | 316545.871 | 99.49 |
|
||
| ^3B1g | 3 | 1.4908659 | 40.56853 | 327207.249 | 99.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.9784884 | 26.62602 | 214753.379 | 96.93 |
|
||
| ^1B1u | 2 | 1.3416528 | 36.50823 | 294458.754 | 97.52 |
|
||
| ^1B1u | 3 | 1.4524260 | 39.52252 | 318770.657 | 95.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7989413 | 21.74030 | 175347.352 | 99.41 |
|
||
| ^3B1u | 2 | 1.2295753 | 33.45845 | 269860.585 | 99.24 |
|
||
| ^3B1u | 3 | 1.2918515 | 35.15307 | 283528.627 | 98.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.8675003 | 23.60589 | 190394.316 | 94.73 |
|
||
| ^1B2g | 2 | 1.4044569 | 38.21722 | 308242.649 | 96.02 |
|
||
| ^1B2g | 3 | 1.4897464 | 40.53806 | 326961.543 | 96.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.8137204 | 22.14246 | 178590.977 | 98.88 |
|
||
| ^3B2g | 2 | 1.3836013 | 37.64971 | 303665.372 | 99.01 |
|
||
| ^3B2g | 3 | 1.4447532 | 39.31373 | 317086.673 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.8675003 | 23.60589 | 190394.316 | 94.73 |
|
||
| ^1B3g | 2 | 1.4044569 | 38.21722 | 308242.649 | 96.02 |
|
||
| ^1B3g | 3 | 1.4897464 | 40.53806 | 326961.543 | 96.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.8137204 | 22.14246 | 178590.977 | 98.88 |
|
||
| ^3B3g | 2 | 1.3836013 | 37.64971 | 303665.372 | 99.01 |
|
||
| ^3B3g | 3 | 1.4447532 | 39.31373 | 317086.673 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.3296132 | 36.18062 | 291816.367 | 87.73 |
|
||
| ^1Au | 2 | 1.3416528 | 36.50823 | 294458.754 | 97.52 |
|
||
| ^1Au | 3 | 1.3849755 | 37.68710 | 303966.990 | 12.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.2918512 | 35.15306 | 283528.558 | 98.60 |
|
||
| ^3Au | 2 | 1.3337718 | 36.29378 | 292729.068 | 99.11 |
|
||
| ^3Au | 3 | 1.3874942 | 37.75564 | 304519.773 | 12.46 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.7423348330
|
||
2 ^1Ag -197.7423240263
|
||
3 ^1Ag -197.5943456214
|
||
1 ^3Ag -197.7022479579
|
||
2 ^3Ag -197.5366275076
|
||
3 ^3Ag -197.4744776608
|
||
1 ^1B3u -198.3964467697
|
||
2 ^1B3u -197.6447066302
|
||
3 ^1B3u -197.1988564800
|
||
1 ^3B3u -198.4666354654
|
||
2 ^3B3u -197.6732347397
|
||
3 ^3B3u -197.2280145700
|
||
1 ^1B2u -198.3964467697
|
||
2 ^1B2u -197.6447066302
|
||
3 ^1B2u -197.1988564800
|
||
1 ^3B2u -198.4666354654
|
||
2 ^3B2u -197.6732347397
|
||
3 ^3B2u -197.2280145700
|
||
1 ^1B1g -197.7423352235
|
||
2 ^1B1g -197.4270325774
|
||
3 ^1B1g -197.4135090728
|
||
1 ^3B1g -197.7741538853
|
||
2 ^3B1g -197.4744780380
|
||
3 ^3B1g -197.4259012240
|
||
1 ^1B1u -197.9382787636
|
||
2 ^1B1u -197.5751143461
|
||
3 ^1B1u -197.4643411649
|
||
1 ^3B1u -198.1178258346
|
||
2 ^3B1u -197.6871918546
|
||
3 ^3B1u -197.6249156721
|
||
1 ^1B2g -198.0492668183
|
||
2 ^1B2g -197.5123102994
|
||
3 ^1B2g -197.4270207426
|
||
1 ^3B2g -198.1030467881
|
||
2 ^3B2g -197.5331659103
|
||
3 ^3B2g -197.4720139604
|
||
1 ^1B3g -198.0492668183
|
||
2 ^1B3g -197.5123102994
|
||
3 ^1B3g -197.4270207426
|
||
1 ^3B3g -198.1030467881
|
||
2 ^3B3g -197.5331659103
|
||
3 ^3B3g -197.4720139604
|
||
1 ^1Au -197.5871539485
|
||
2 ^1Au -197.5751143459
|
||
3 ^1Au -197.5317916364
|
||
1 ^3Au -197.6249159863
|
||
2 ^3Au -197.5829953775
|
||
3 ^3Au -197.5292729709
|
||
|
||
|
||
Total SCF energy: -198.5483618762
|
||
Total RSTAR energy: -198.9167671618
|
||
Total CC3 energy: -198.9212697747
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0468147 | 28.48528 | 229749.275 | 0.64 |
|
||
| ^1Ag | 2 | 1.0632951 | 28.93373 | 233366.305 | 8.96 |
|
||
| ^1Ag | 3 | 1.3092293 | 35.62594 | 287342.617 | 89.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.2150825 | 33.06408 | 266679.780 | 98.87 |
|
||
| ^3Ag | 2 | 1.3796315 | 37.54168 | 302794.122 | 99.51 |
|
||
| ^3Ag | 3 | 1.4416928 | 39.23046 | 316414.989 | 99.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5205229 | 14.16415 | 114241.567 | 97.20 |
|
||
| ^1B3u | 2 | 1.2727427 | 34.63309 | 279334.742 | 94.52 |
|
||
| ^1B3u | 3 | 1.7070555 | 46.45134 | 374655.370 | 63.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4505831 | 12.26099 | 98891.553 | 99.17 |
|
||
| ^3B3u | 2 | 1.2443097 | 33.85939 | 273094.413 | 98.45 |
|
||
| ^3B3u | 3 | 1.6745970 | 45.56810 | 367531.558 | 81.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5205229 | 14.16415 | 114241.567 | 97.20 |
|
||
| ^1B2u | 2 | 1.2727427 | 34.63309 | 279334.742 | 94.52 |
|
||
| ^1B2u | 3 | 1.7070555 | 46.45134 | 374655.370 | 63.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4505831 | 12.26099 | 98891.553 | 99.17 |
|
||
| ^3B2u | 2 | 1.2443097 | 33.85939 | 273094.413 | 98.45 |
|
||
| ^3B2u | 3 | 1.6745970 | 45.56810 | 367531.558 | 81.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0468143 | 28.48527 | 229749.187 | 0.34 |
|
||
| ^1B1g | 2 | 1.4895727 | 40.53333 | 326923.411 | 97.89 |
|
||
| ^1B1g | 3 | 1.5024127 | 40.88273 | 329741.463 | 96.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0090529 | 27.45773 | 221461.508 | 1.22 |
|
||
| ^3B1g | 2 | 1.4416951 | 39.23052 | 316415.494 | 99.44 |
|
||
| ^3B1g | 3 | 1.4898823 | 40.54176 | 326991.355 | 99.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.9759787 | 26.55773 | 214202.566 | 96.60 |
|
||
| ^1B1u | 2 | 1.3411173 | 36.49366 | 294341.229 | 96.85 |
|
||
| ^1B1u | 3 | 1.4493123 | 39.43779 | 318087.285 | 91.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7983246 | 21.72352 | 175211.999 | 99.38 |
|
||
| ^3B1u | 2 | 1.2271475 | 33.39238 | 269327.742 | 97.75 |
|
||
| ^3B1u | 3 | 1.2711239 | 34.58904 | 278979.454 | 65.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.8662823 | 23.57274 | 190126.989 | 93.54 |
|
||
| ^1B2g | 2 | 1.4038903 | 38.20180 | 308118.299 | 94.91 |
|
||
| ^1B2g | 3 | 1.4682869 | 39.95412 | 322251.714 | 9.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.8135798 | 22.13863 | 178560.114 | 98.67 |
|
||
| ^3B2g | 2 | 1.3832036 | 37.63888 | 303578.096 | 98.57 |
|
||
| ^3B2g | 3 | 1.3988744 | 38.06531 | 307017.444 | 26.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.8662823 | 23.57274 | 190126.989 | 93.54 |
|
||
| ^1B3g | 2 | 1.4038903 | 38.20180 | 308118.299 | 94.91 |
|
||
| ^1B3g | 3 | 1.4682869 | 39.95412 | 322251.714 | 9.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.8135798 | 22.13863 | 178560.114 | 98.67 |
|
||
| ^3B3g | 2 | 1.3832036 | 37.63888 | 303578.096 | 98.57 |
|
||
| ^3B3g | 3 | 1.3988744 | 38.06531 | 307017.444 | 26.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.2712899 | 34.59356 | 279015.871 | 7.05 |
|
||
| ^1Au | 2 | 1.3405015 | 36.47690 | 294206.061 | 91.50 |
|
||
| ^1Au | 3 | 1.3411171 | 36.49365 | 294341.168 | 96.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.2711263 | 34.58911 | 278979.967 | 65.96 |
|
||
| ^3Au | 2 | 1.3057753 | 35.53195 | 286584.554 | 89.07 |
|
||
| ^3Au | 3 | 1.3325987 | 36.26186 | 292471.610 | 98.74 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.8744550450
|
||
2 ^1Ag -197.8579746442
|
||
3 ^1Ag -197.6120404675
|
||
1 ^3Ag -197.7061872828
|
||
2 ^3Ag -197.5416382283
|
||
3 ^3Ag -197.4795769910
|
||
1 ^1B3u -198.4007468911
|
||
2 ^1B3u -197.6485270292
|
||
3 ^1B3u -197.2142142897
|
||
1 ^3B3u -198.4706867030
|
||
2 ^3B3u -197.6769600622
|
||
3 ^3B3u -197.2466727657
|
||
1 ^1B2u -198.4007468911
|
||
2 ^1B2u -197.6485270292
|
||
3 ^1B2u -197.2142142897
|
||
1 ^3B2u -198.4706867030
|
||
2 ^3B2u -197.6769600622
|
||
3 ^3B2u -197.2466727657
|
||
1 ^1B1g -197.8744554453
|
||
2 ^1B1g -197.4316970979
|
||
3 ^1B1g -197.4188571075
|
||
1 ^3B1g -197.9122168888
|
||
2 ^3B1g -197.4795746925
|
||
3 ^3B1g -197.4313875226
|
||
1 ^1B1u -197.9452910620
|
||
2 ^1B1u -197.5801524425
|
||
3 ^1B1u -197.4719574520
|
||
1 ^3B1u -198.1229451597
|
||
2 ^3B1u -197.6941222768
|
||
3 ^3B1u -197.6501458424
|
||
1 ^1B2g -198.0549874662
|
||
2 ^1B2g -197.5173794952
|
||
3 ^1B2g -197.4529829148
|
||
1 ^3B2g -198.1076900242
|
||
2 ^3B2g -197.5380661799
|
||
3 ^3B2g -197.5223953566
|
||
1 ^1B3g -198.0549874662
|
||
2 ^1B3g -197.5173794952
|
||
3 ^1B3g -197.4529829148
|
||
1 ^3B3g -198.1076900242
|
||
2 ^3B3g -197.5380661799
|
||
3 ^3B3g -197.5223953566
|
||
1 ^1Au -197.6499799160
|
||
2 ^1Au -197.5807683145
|
||
3 ^1Au -197.5801527200
|
||
1 ^3Au -197.6501435027
|
||
2 ^3Au -197.6154944576
|
||
3 ^3Au -197.5886710544
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1367.868 251.798
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:05:09 2019
|
||
Host name : nazare078.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 22 minutes 48 seconds
|
||
Total wall time used in DALTON: 4 minutes 12 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:05:09 2019
|
||
Host name : nazare078.cluster
|